#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 3.03 -0.10 0.38 -0.21 -1.26 -4.79 119.66 116.71 2ak4 s GLN 2 Ca 0.00 -0.86 0.01 0.00 0.02 0.00 0.00 55.36 54.53 2ak4 s GLN 2 Cb 0.00 -2.41 -0.02 0.00 1.00 0.00 0.00 33.01 31.58 2ak4 s GLN 2 CO 0.00 0.02 -0.11 1.03 -2.12 0.00 0.00 175.29 174.11 2ak4 s ARG 3 N 0.73 3.03 0.18 2.91 0.52 -0.27 -4.95 118.95 121.10 2ak4 s ARG 3 Ca -0.09 -0.64 -0.25 0.00 -0.52 0.00 0.00 55.73 54.23 2ak4 s ARG 3 Cb -0.16 -2.58 -0.08 0.00 0.52 0.00 0.00 34.95 32.65 2ak4 s ARG 3 CO 0.00 0.43 0.77 -0.08 0.02 0.00 0.00 175.30 176.44 2ak4 s THR 4 N -0.20 4.39 0.30 0.02 -1.32 -1.26 -1.72 115.64 115.85 2ak4 s THR 4 Ca 0.01 1.65 -0.29 0.00 -1.21 0.00 0.00 61.69 61.85 2ak4 s THR 4 Cb -0.13 -4.10 -0.10 0.00 -1.51 0.00 0.00 72.50 66.66 2ak4 s THR 4 CO 0.03 0.48 1.23 -2.16 -2.21 0.00 0.00 174.62 171.99 2ak4 s PRO 5 N -1.27 4.46 0.21 7.08 0.04 -1.26 -4.35 135.00 139.91 2ak4 s PRO 5 Ca 0.37 2.05 -0.25 0.00 0.04 0.00 0.00 61.00 63.21 2ak4 s PRO 5 Cb -0.22 -3.13 -0.08 0.00 0.04 0.00 0.00 34.50 31.11 2ak4 s PRO 5 CO 0.25 -0.05 0.81 0.15 0.04 0.00 0.00 177.00 178.20 2ak4 s LYS 6 N -1.50 4.54 -0.09 4.56 3.01 0.10 -4.91 119.74 125.46 2ak4 s LYS 6 Ca 0.48 1.16 0.03 0.00 -1.01 0.00 0.00 55.97 56.63 2ak4 s LYS 6 Cb -0.37 -3.13 0.01 0.00 -1.01 0.00 0.00 37.83 33.33 2ak4 s LYS 6 CO 0.47 0.49 -0.20 0.42 0.51 0.00 0.00 175.35 177.05 2ak4 s ILE 7 N -1.29 1.72 -0.07 2.17 -1.09 -1.26 -2.05 121.20 119.33 2ak4 s ILE 7 Ca 0.40 -0.82 0.03 0.00 -2.23 0.00 0.00 60.65 58.02 2ak4 s ILE 7 Cb -0.22 -1.51 0.01 0.00 -1.58 0.00 0.00 42.46 39.16 2ak4 s ILE 7 CO 0.25 0.49 -0.17 -1.10 -1.23 0.00 0.00 174.94 173.18 2ak4 s GLN 8 N 0.47 2.17 -0.17 2.79 -0.21 -0.30 -4.99 119.66 119.42 2ak4 s GLN 8 Ca -0.17 -0.59 -0.00 0.00 0.02 0.00 0.00 55.36 54.62 2ak4 s GLN 8 Cb -0.17 -1.72 0.00 0.00 1.00 0.00 0.00 33.01 32.12 2ak4 s GLN 8 CO 0.07 0.10 -0.14 0.08 -2.12 0.00 0.00 175.29 173.27 2ak4 s VAL 9 N 0.49 2.68 0.27 1.09 1.01 -1.26 -0.64 120.40 124.04 2ak4 s VAL 9 Ca -0.15 -0.76 -0.21 0.00 0.00 0.00 0.00 61.98 60.87 2ak4 s VAL 9 Cb -0.16 -2.14 0.04 0.00 0.00 0.00 0.00 36.38 34.12 2ak4 s VAL 9 CO 0.05 0.51 0.82 -0.72 0.00 0.00 0.00 175.10 175.76 2ak4 s TYR 10 N 0.95 -0.08 0.19 5.22 1.13 -0.84 -4.56 117.35 119.37 2ak4 s TYR 10 Ca -0.03 -0.39 0.07 0.00 -1.41 0.00 0.00 57.07 55.31 2ak4 s TYR 10 Cb -0.15 0.72 -0.04 0.00 -1.10 0.00 0.00 41.96 41.40 2ak4 s TYR 10 CO -0.02 -1.19 0.07 -1.54 -2.51 0.00 0.00 175.55 170.36 2ak4 s SER 11 N -3.01 5.11 0.20 -0.18 1.04 -1.26 0.20 113.70 115.80 2ak4 s SER 11 Ca 0.13 -0.30 -0.10 0.00 0.48 0.00 0.00 55.95 56.16 2ak4 s SER 11 Cb -0.04 -1.20 0.13 0.00 0.10 0.00 0.00 66.02 65.01 2ak4 s SER 11 CO 0.07 0.06 1.80 -0.09 0.98 0.00 0.00 173.24 176.05 2ak4 h ARG 12 N 2.39 1.02 -6.19 4.02 2.43 -1.52 -3.44 114.38 113.08 2ak4 h ARG 12 Ca -0.47 -0.14 -0.59 0.00 -0.81 0.00 0.00 59.98 57.97 2ak4 h ARG 12 Cb 1.21 -0.19 -0.15 0.00 -0.42 0.00 0.00 29.97 30.42 2ak4 h ARG 12 CO 0.60 0.78 -0.77 -1.01 -1.51 0.00 0.00 179.97 178.07 2ak4 s HIS 13 N -5.76 2.20 0.06 2.20 3.76 -1.26 -5.04 115.29 111.45 2ak4 s HIS 13 Ca -0.13 -0.37 -0.36 0.00 -0.15 0.00 0.00 55.06 54.05 2ak4 s HIS 13 Cb 0.14 -0.99 -0.15 0.00 1.11 0.00 0.00 32.58 32.70 2ak4 s HIS 13 CO 0.80 0.62 1.52 -2.30 -0.85 0.00 0.00 174.74 174.53 2ak4 n PRO 14 N -0.40 1.60 -1.75 8.40 -0.02 -1.26 -4.85 135.00 136.72 2ak4 n PRO 14 Ca -0.07 0.58 -0.42 0.00 -2.02 0.00 0.00 63.50 61.57 2ak4 n PRO 14 Cb 0.59 -2.29 -0.01 0.00 -0.02 0.00 0.00 33.50 31.77 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 3.55 2.41 -3.58 3.55 0.00 -1.26 -5.01 120.51 120.17 2ak4 n ALA 15 Ca 0.19 0.36 -0.24 0.00 0.00 0.00 0.00 53.44 53.75 2ak4 n ALA 15 Cb 0.23 -2.44 -0.16 0.00 0.00 0.00 0.00 19.45 17.08 2ak4 n ALA 15 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 2ak4 s GLU 16 N -1.11 0.09 -0.08 0.00 2.12 -1.26 -5.11 118.70 113.35 2ak4 s GLU 16 Ca 0.60 0.00 -0.34 0.00 0.36 0.00 0.00 54.97 55.59 2ak4 s GLU 16 Cb -0.50 -1.64 -0.11 0.00 0.26 0.00 0.00 34.13 32.13 2ak4 s GLU 16 CO 0.54 -0.66 1.89 0.09 -0.54 0.00 0.00 175.26 176.59 2ak4 n ASN 17 N 5.29 3.52 0.00 -1.70 3.02 -1.26 -1.35 115.26 122.78 2ak4 n ASN 17 Ca -0.07 0.96 0.00 0.00 -0.03 0.00 0.00 54.58 55.45 2ak4 n ASN 17 Cb 0.49 -1.38 0.00 0.00 -0.61 0.00 0.00 39.78 38.28 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 4.44 0.09 3.74 7.41 0.00 -0.24 -4.99 105.19 115.64 2ak4 n GLY 18 Ca 0.22 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.90 2ak4 n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2ak4 s LYS 19 N -0.98 3.08 0.21 1.61 3.01 -0.46 -4.98 119.74 121.24 2ak4 s LYS 19 Ca 0.00 -0.38 -0.30 0.00 -1.01 0.00 0.00 55.97 54.28 2ak4 s LYS 19 Cb 0.00 -2.88 -0.09 0.00 -1.01 0.00 0.00 37.83 33.85 2ak4 s LYS 19 CO 0.00 0.70 1.31 0.45 0.51 0.00 0.00 175.35 178.33 2ak4 s SER 20 N -1.13 6.88 0.13 2.83 0.15 -1.26 -4.07 113.70 117.22 2ak4 s SER 20 Ca 0.16 2.44 -0.00 0.00 0.70 0.00 0.00 55.95 59.25 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 0.06 -0.53 0.16 -3.20 1.20 0.00 0.00 173.24 170.93 2ak4 n ASN 21 N 2.43 -0.46 -4.11 5.45 2.85 0.40 -5.00 115.26 116.83 2ak4 n ASN 21 Ca 0.06 -1.70 -0.26 0.00 -0.11 0.00 0.00 54.58 52.57 2ak4 n ASN 21 Cb 0.43 0.87 -0.16 0.00 1.24 0.00 0.00 39.78 42.15 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 -3.99 1.63 -0.22 1.20 0.40 -1.26 -1.10 117.98 114.64 2ak4 s PHE 22 Ca 0.11 -0.49 -0.13 0.00 -0.60 0.00 0.00 56.93 55.81 2ak4 s PHE 22 Cb -0.00 -1.12 -0.04 0.00 0.51 0.00 0.00 43.02 42.37 2ak4 s PHE 22 CO 0.08 -0.19 0.28 -1.17 0.70 0.00 0.00 175.22 174.92 2ak4 s LEU 23 N 0.16 4.14 0.01 -0.37 2.96 0.68 -1.15 118.68 125.12 2ak4 s LEU 23 Ca -0.06 0.32 0.04 0.00 -0.22 0.00 0.00 54.13 54.22 2ak4 s LEU 23 Cb -0.12 -2.31 -0.03 0.00 0.50 0.00 0.00 46.19 44.22 2ak4 s LEU 23 CO 0.03 -0.00 -0.10 0.20 -1.32 0.00 0.00 176.35 175.15 2ak4 s ASN 24 N 1.02 4.37 -0.23 3.68 0.01 0.13 -1.91 114.94 122.01 2ak4 s ASN 24 Ca 0.13 -0.23 -0.02 0.00 -0.71 0.00 0.00 52.86 52.03 2ak4 s ASN 24 Cb -0.14 -0.93 0.07 0.00 0.41 0.00 0.00 41.25 40.66 2ak4 s ASN 24 CO 0.06 0.27 0.04 0.00 -1.51 0.00 0.00 177.10 175.97 2ak4 s TYR 26 N 1.76 3.23 -0.14 0.00 5.04 0.19 -1.37 117.35 126.06 2ak4 s TYR 26 Ca 0.01 0.42 -0.01 0.00 -2.44 0.00 0.00 57.07 55.04 2ak4 s TYR 26 Cb -0.17 -2.76 -0.02 0.00 0.35 0.00 0.00 41.96 39.36 2ak4 s TYR 26 CO -0.13 -0.36 -0.09 0.14 -1.34 0.00 0.00 175.55 173.77 2ak4 s VAL 27 N 2.28 3.40 0.20 3.14 -7.23 -0.67 -1.15 120.40 120.38 2ak4 s VAL 27 Ca 0.19 -0.54 -0.13 0.00 -1.81 0.00 0.00 61.98 59.69 2ak4 s VAL 27 Cb -0.16 -2.45 0.00 0.00 0.56 0.00 0.00 36.38 34.34 2ak4 s VAL 27 CO 0.11 0.51 0.43 -0.94 -0.31 0.00 0.00 175.10 174.90 2ak4 s SER 28 N 0.31 -0.10 -0.12 4.85 1.04 -0.87 -0.27 113.70 118.54 2ak4 s SER 28 Ca -0.08 -0.77 0.00 0.00 0.48 0.00 0.00 55.95 55.59 2ak4 s SER 28 Cb -0.15 0.54 0.00 0.00 0.10 0.00 0.00 66.02 66.50 2ak4 s SER 28 CO 0.05 -1.03 0.00 0.61 0.98 0.00 0.00 173.24 173.84 2ak4 n GLY 29 N -0.31 0.50 3.81 7.32 0.00 -0.54 0.03 105.19 116.00 2ak4 n GLY 29 Ca -0.06 -0.36 -0.23 0.00 0.00 0.00 0.00 46.02 45.37 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 -1.96 3.12 -0.28 1.61 -0.12 -1.17 -4.27 117.98 114.91 2ak4 s PHE 30 Ca 0.00 -0.08 -0.20 0.00 -0.05 0.00 0.00 56.93 56.60 2ak4 s PHE 30 Cb 0.00 -1.43 0.10 0.00 -0.63 0.00 0.00 43.02 41.06 2ak4 s PHE 30 CO 0.00 0.52 0.84 -1.58 -0.05 0.00 0.00 175.22 174.95 2ak4 s HIS 31 N -2.02 -0.77 0.74 3.49 2.46 -0.70 0.22 115.29 118.72 2ak4 s HIS 31 Ca 0.32 1.65 -0.12 0.00 0.47 0.00 0.00 55.06 57.38 2ak4 s HIS 31 Cb -0.08 0.44 0.18 0.00 -0.13 0.00 0.00 32.58 32.98 2ak4 s HIS 31 CO 0.24 -0.38 0.75 -0.35 -2.47 0.00 0.00 174.74 172.54 2ak4 n PRO 32 N 3.43 -1.89 0.12 2.88 -0.04 -1.26 -1.11 135.00 137.13 2ak4 n PRO 32 Ca -0.17 -1.19 -0.01 0.00 -0.04 0.00 0.00 63.50 62.09 2ak4 n PRO 32 Cb 0.57 -1.00 0.05 0.00 -0.04 0.00 0.00 33.50 33.08 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 -1.80 0.00 -2.55 3.54 4.64 -2.00 -3.45 113.55 111.93 2ak4 h SER 33 Ca -0.27 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.52 2ak4 h SER 33 Cb 0.79 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 62.92 2ak4 h SER 33 CO 0.18 0.68 1.10 -1.81 -0.87 0.00 0.00 176.83 176.11 2ak4 s ASP 34 N -6.61 6.46 -0.15 4.97 1.11 -1.26 -4.99 116.67 116.20 2ak4 s ASP 34 Ca 0.01 2.70 -0.12 0.00 0.18 0.00 0.00 52.55 55.33 2ak4 s ASP 34 Cb 0.10 -2.56 0.04 0.00 1.07 0.00 0.00 42.92 41.57 2ak4 s ASP 34 CO 0.77 -0.99 0.38 -0.51 1.18 0.00 0.00 175.17 176.00 2ak4 s ILE 35 N 2.82 -0.01 -0.33 0.77 2.07 -1.26 -4.65 121.20 120.62 2ak4 s ILE 35 Ca 0.80 0.03 -0.13 0.00 -1.41 0.00 0.00 60.65 59.94 2ak4 s ILE 35 Cb -0.45 -0.55 -0.02 0.00 0.13 0.00 0.00 42.46 41.57 2ak4 s ILE 35 CO 0.36 0.01 0.27 -1.61 -1.91 0.00 0.00 174.94 172.06 2ak4 s GLU 36 N 0.54 3.62 -0.10 3.50 2.02 -0.31 -4.99 118.70 122.98 2ak4 s GLU 36 Ca -0.03 -0.50 0.02 0.00 0.02 0.00 0.00 54.97 54.48 2ak4 s GLU 36 Cb -0.04 -3.77 0.01 0.00 0.10 0.00 0.00 34.13 30.43 2ak4 s GLU 36 CO -0.03 -0.41 -0.14 0.08 0.02 0.00 0.00 175.26 174.78 2ak4 s VAL 37 N 1.82 1.37 0.05 2.63 1.01 -1.26 -0.59 120.40 125.44 2ak4 s VAL 37 Ca 0.08 -0.58 0.07 0.00 0.00 0.00 0.00 61.98 61.56 2ak4 s VAL 37 Cb -0.17 -1.26 -0.03 0.00 0.00 0.00 0.00 36.38 34.92 2ak4 s VAL 37 CO 0.11 0.41 -0.20 -1.81 0.00 0.00 0.00 175.10 173.61 2ak4 s ASP 38 N 0.93 2.44 -0.16 3.32 1.01 -0.00 -4.99 116.67 119.22 2ak4 s ASP 38 Ca -0.08 -0.54 -0.07 0.00 0.71 0.00 0.00 52.55 52.57 2ak4 s ASP 38 Cb -0.15 -0.19 -0.04 0.00 1.01 0.00 0.00 42.92 43.55 2ak4 s ASP 38 CO -0.00 0.14 0.07 -0.76 0.21 0.00 0.00 175.17 174.82 2ak4 s LEU 39 N -1.29 3.89 -0.03 1.23 1.43 -1.26 -0.32 118.68 122.33 2ak4 s LEU 39 Ca 0.07 0.16 0.04 0.00 -1.03 0.00 0.00 54.13 53.37 2ak4 s LEU 39 Cb -0.09 -1.96 -0.03 0.00 0.03 0.00 0.00 46.19 44.14 2ak4 s LEU 39 CO 0.02 0.24 -0.15 -0.76 0.23 0.00 0.00 176.35 175.94 2ak4 s LEU 40 N -0.05 2.72 -0.17 1.79 1.43 0.24 0.16 118.68 124.81 2ak4 s LEU 40 Ca 0.07 -0.24 0.02 0.00 -1.03 0.00 0.00 54.13 52.94 2ak4 s LEU 40 Cb -0.12 -1.56 0.02 0.00 0.03 0.00 0.00 46.19 44.56 2ak4 s LEU 40 CO 0.01 0.32 -0.21 -0.75 0.23 0.00 0.00 176.35 175.96 2ak4 s LYS 41 N -0.91 2.99 -1.66 1.70 2.20 0.29 -1.83 119.74 122.52 2ak4 s LYS 41 Ca 0.12 -0.84 -0.15 0.00 -0.36 0.00 0.00 55.97 54.75 2ak4 s LYS 41 Cb -0.11 -2.52 0.13 0.00 -1.51 0.00 0.00 37.83 33.83 2ak4 s LYS 41 CO 0.02 -0.14 0.66 0.09 -0.36 0.00 0.00 175.35 175.62 2ak4 n ASN 42 N 4.42 -2.42 0.00 1.43 3.02 0.05 -0.19 115.26 121.58 2ak4 n ASN 42 Ca -0.21 -1.04 0.00 0.00 -0.03 0.00 0.00 54.58 53.30 2ak4 n ASN 42 Cb 0.51 -2.66 0.00 0.00 -0.61 0.00 0.00 39.78 37.02 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 -1.55 0.88 3.46 7.41 0.00 -1.26 -5.03 105.19 109.09 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 -0.19 2.76 0.07 1.61 2.12 0.74 -5.04 118.70 120.78 2ak4 s GLU 44 Ca 0.00 -0.68 -0.31 0.00 0.36 0.00 0.00 54.97 54.34 2ak4 s GLU 44 Cb 0.00 -2.47 -0.08 0.00 0.26 0.00 0.00 34.13 31.85 2ak4 s GLU 44 CO 0.00 0.52 1.53 0.50 -0.54 0.00 0.00 175.26 177.27 2ak4 s ARG 45 N -0.45 4.24 0.09 4.30 3.52 -1.26 0.10 118.95 129.49 2ak4 s ARG 45 Ca 0.06 2.20 -0.28 0.00 -0.13 0.00 0.00 55.73 57.57 2ak4 s ARG 45 Cb -0.12 -3.46 -0.06 0.00 -1.56 0.00 0.00 34.95 29.75 2ak4 s ARG 45 CO 0.02 -0.62 0.90 0.42 -0.81 0.00 0.00 175.30 175.21 2ak4 s ILE 46 N 2.09 4.57 0.53 4.11 1.01 0.12 -4.87 121.20 128.76 2ak4 s ILE 46 Ca 0.69 1.94 -0.01 0.00 0.00 0.00 0.00 60.65 63.27 2ak4 s ILE 46 Cb -0.38 -4.26 0.02 0.00 0.01 0.00 0.00 42.46 37.85 2ak4 s ILE 46 CO 0.30 0.33 0.77 -1.61 0.00 0.00 0.00 174.94 174.73 2ak4 s GLU 47 N -0.00 2.81 -1.19 2.79 2.02 -1.26 -4.54 118.70 119.32 2ak4 s GLU 47 Ca 0.44 -0.47 -0.02 0.00 0.02 0.00 0.00 54.97 54.95 2ak4 s GLU 47 Cb -0.22 -2.45 -0.01 0.00 0.10 0.00 0.00 34.13 31.54 2ak4 s GLU 47 CO 0.28 -0.56 0.92 1.63 0.02 0.00 0.00 175.26 177.54 2ak4 n LYS 48 N -2.32 -5.26 -3.75 1.61 4.01 -1.26 -5.00 118.16 106.18 2ak4 n LYS 48 Ca 0.04 0.79 -0.36 0.00 -0.51 0.00 0.00 58.31 58.28 2ak4 n LYS 48 Cb 0.58 -5.66 -0.09 0.00 -0.51 0.00 0.00 35.03 29.35 2ak4 n LYS 48 CO 0.00 0.00 0.00 0.08 -1.11 0.00 0.00 177.40 176.37 2ak4 s VAL 49 N -3.43 5.22 0.25 -0.18 1.01 -1.26 -4.83 120.40 117.17 2ak4 s VAL 49 Ca 0.10 0.13 0.06 0.00 0.00 0.00 0.00 61.98 62.27 2ak4 s VAL 49 Cb -0.02 -3.40 -0.03 0.00 0.00 0.00 0.00 36.38 32.93 2ak4 s VAL 49 CO 0.75 0.40 0.31 -1.61 0.00 0.00 0.00 175.10 174.95 2ak4 s GLU 50 N 0.73 3.22 0.09 2.72 2.02 -0.55 -4.93 118.70 122.00 2ak4 s GLU 50 Ca 0.07 -0.89 0.02 0.00 0.02 0.00 0.00 54.97 54.18 2ak4 s GLU 50 Cb -0.13 -2.76 -0.04 0.00 0.10 0.00 0.00 34.13 31.30 2ak4 s GLU 50 CO 0.02 0.38 -0.07 -3.38 0.02 0.00 0.00 175.26 172.23 2ak4 s HIS 51 N -2.06 0.87 0.84 1.61 -3.43 -1.26 -0.62 115.29 111.25 2ak4 s HIS 51 Ca 0.35 -0.86 -0.12 0.00 -0.80 0.00 0.00 55.06 53.63 2ak4 s HIS 51 Cb -0.09 -0.50 0.10 0.00 -1.43 0.00 0.00 32.58 30.66 2ak4 s HIS 51 CO 0.28 -0.14 1.11 -1.54 -2.00 0.00 0.00 174.74 172.45 2ak4 s SER 52 N -2.86 4.07 0.28 7.38 1.04 0.15 -4.99 113.70 118.77 2ak4 s SER 52 Ca 0.09 1.22 -0.29 0.00 0.48 0.00 0.00 55.95 57.45 2ak4 s SER 52 Cb 0.03 -1.90 -0.10 0.00 0.10 0.00 0.00 66.02 64.16 2ak4 s SER 52 CO -0.04 -2.22 1.12 -1.81 0.98 0.00 0.00 173.24 171.26 2ak4 s ASP 53 N -3.89 7.22 0.07 7.02 1.01 -1.26 -4.71 116.67 122.13 2ak4 s ASP 53 Ca 0.62 2.30 -0.31 0.00 0.71 0.00 0.00 52.55 55.87 2ak4 s ASP 53 Cb -0.15 -2.63 -0.10 0.00 1.01 0.00 0.00 42.92 41.05 2ak4 s ASP 53 CO 0.54 -0.18 1.90 -0.11 0.21 0.00 0.00 175.17 177.54 2ak4 n LEU 54 N 1.19 4.05 0.00 1.23 7.94 -1.26 -4.92 117.00 125.23 2ak4 n LEU 54 Ca -0.01 0.95 -0.15 0.00 -1.11 0.00 0.00 56.01 55.69 2ak4 n LEU 54 Cb 0.44 -1.52 -0.05 0.00 0.53 0.00 0.00 43.42 42.82 2ak4 n LEU 54 CO 0.54 0.17 -0.08 -0.24 -1.11 0.00 0.00 177.39 176.66 2ak4 n SER 55 N 6.56 0.18 -3.75 1.96 2.88 -1.23 -5.06 113.62 115.17 2ak4 n SER 55 Ca 0.19 -2.49 -0.11 0.00 -1.33 0.00 0.00 58.87 55.14 2ak4 n SER 55 Cb 0.38 0.96 -0.07 0.00 -0.75 0.00 0.00 64.21 64.74 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 -2.79 -0.08 0.79 0.66 -0.71 -1.26 -2.13 117.98 112.47 2ak4 s PHE 56 Ca 0.22 -0.17 -0.07 0.00 -1.04 0.00 0.00 56.93 55.87 2ak4 s PHE 56 Cb 0.01 0.10 0.13 0.00 -1.21 0.00 0.00 43.02 42.05 2ak4 s PHE 56 CO 0.15 -0.56 1.11 -1.12 -1.34 0.00 0.00 175.22 173.46 2ak4 s SER 57 N -2.42 4.09 0.48 1.98 0.01 -0.07 -4.91 113.70 112.87 2ak4 s SER 57 Ca -0.01 0.09 0.18 0.00 1.31 0.00 0.00 55.95 57.52 2ak4 s SER 57 Cb 0.01 -0.44 1.20 0.00 0.21 0.00 0.00 66.02 67.00 2ak4 s SER 57 CO -0.07 -2.06 2.01 0.11 0.41 0.00 0.00 173.24 173.64 2ak4 h LYS 58 N -0.91 0.19 -0.58 12.44 1.57 -2.03 0.15 116.57 127.40 2ak4 h LYS 58 Ca -0.41 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.35 2ak4 h LYS 58 Cb 1.27 -0.04 0.00 0.00 0.08 0.00 0.00 32.23 33.54 2ak4 h LYS 58 CO 0.45 0.12 0.00 -0.40 -0.57 0.00 0.00 179.45 179.06 2ak4 n ASP 59 N -4.45 2.27 0.00 0.86 5.68 -1.26 -4.91 116.55 114.74 2ak4 n ASP 59 Ca 0.08 -2.20 0.00 0.00 -0.50 0.00 0.00 54.79 52.17 2ak4 n ASP 59 Cb 0.41 -0.40 0.00 0.00 -1.14 0.00 0.00 41.12 40.00 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 0.30 0.00 -2.52 2.11 7.02 0.53 -4.99 117.44 119.89 2ak4 n TRP 60 Ca 0.10 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.21 2ak4 n TRP 60 Cb 0.45 -0.36 -0.04 0.00 -2.42 0.00 0.00 31.31 28.94 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 -2.95 6.92 0.49 -0.99 1.04 -1.26 -4.68 113.70 112.26 2ak4 s SER 61 Ca 0.00 2.12 -0.08 0.00 0.48 0.00 0.00 55.95 58.47 2ak4 s SER 61 Cb 0.00 -2.60 -0.05 0.00 0.10 0.00 0.00 66.02 63.47 2ak4 s SER 61 CO 0.00 -0.38 0.84 -0.36 0.98 0.00 0.00 173.24 174.31 2ak4 s PHE 62 N -1.49 3.55 0.02 5.02 0.08 0.13 -0.89 117.98 124.40 2ak4 s PHE 62 Ca 0.53 0.99 -0.08 0.00 0.12 0.00 0.00 56.93 58.49 2ak4 s PHE 62 Cb -0.25 -2.43 0.00 0.00 -0.57 0.00 0.00 43.02 39.76 2ak4 s PHE 62 CO 0.32 -0.32 0.15 1.52 -0.10 0.00 0.00 175.22 176.80 2ak4 s TYR 63 N -2.73 0.06 -0.10 0.36 -0.85 -0.90 -1.47 117.35 111.72 2ak4 s TYR 63 Ca 0.50 -0.20 -0.12 0.00 -0.52 0.00 0.00 57.07 56.72 2ak4 s TYR 63 Cb -0.10 -0.05 0.03 0.00 0.38 0.00 0.00 41.96 42.21 2ak4 s TYR 63 CO 0.43 -0.34 0.33 -0.51 -1.52 0.00 0.00 175.55 173.94 2ak4 s LEU 64 N -1.66 0.75 -0.23 -3.49 1.43 0.63 -3.48 118.68 112.63 2ak4 s LEU 64 Ca -0.11 0.54 -0.07 0.00 -1.03 0.00 0.00 54.13 53.46 2ak4 s LEU 64 Cb -0.05 1.18 -0.03 0.00 0.03 0.00 0.00 46.19 47.31 2ak4 s LEU 64 CO -0.00 -0.19 0.07 -0.22 0.23 0.00 0.00 176.35 176.24 2ak4 s LEU 65 N -0.16 3.57 -0.16 1.79 2.96 -1.26 -1.66 118.68 123.75 2ak4 s LEU 65 Ca -0.03 -0.12 -0.06 0.00 -0.22 0.00 0.00 54.13 53.70 2ak4 s LEU 65 Cb -0.03 -1.94 -0.04 0.00 0.50 0.00 0.00 46.19 44.68 2ak4 s LEU 65 CO 0.01 0.02 0.06 -0.31 -1.32 0.00 0.00 176.35 174.81 2ak4 s TYR 66 N 1.28 3.27 0.02 5.38 1.51 -0.47 -0.68 117.35 127.66 2ak4 s TYR 66 Ca 0.05 0.13 -0.11 0.00 -1.01 0.00 0.00 57.07 56.13 2ak4 s TYR 66 Cb -0.15 -2.01 0.01 0.00 -0.11 0.00 0.00 41.96 39.70 2ak4 s TYR 66 CO 0.04 0.26 0.23 1.52 -1.11 0.00 0.00 175.55 176.49 2ak4 s TYR 67 N 0.01 -0.03 -0.08 2.71 1.13 0.21 -0.22 117.35 121.08 2ak4 s TYR 67 Ca 0.06 -0.07 -0.15 0.00 -1.41 0.00 0.00 57.07 55.49 2ak4 s TYR 67 Cb -0.12 0.02 0.03 0.00 -1.10 0.00 0.00 41.96 40.79 2ak4 s TYR 67 CO 0.01 -0.40 0.37 -0.08 -2.51 0.00 0.00 175.55 172.94 2ak4 s THR 68 N -1.97 0.03 0.24 -3.49 -1.32 -0.80 -1.48 115.64 106.83 2ak4 s THR 68 Ca -0.09 -0.23 -0.25 0.00 -1.21 0.00 0.00 61.69 59.90 2ak4 s THR 68 Cb -0.04 -0.61 -0.09 0.00 -1.51 0.00 0.00 72.50 70.25 2ak4 s THR 68 CO -0.00 -0.13 0.85 -1.83 -2.21 0.00 0.00 174.62 171.30 2ak4 s GLU 69 N -0.64 4.57 0.18 7.08 -1.05 -1.26 -0.23 118.70 127.35 2ak4 s GLU 69 Ca -0.07 1.22 -0.16 0.00 -0.15 0.00 0.00 54.97 55.81 2ak4 s GLU 69 Cb -0.04 -3.07 0.02 0.00 -0.44 0.00 0.00 34.13 30.61 2ak4 s GLU 69 CO 0.03 0.45 0.45 -0.59 0.95 0.00 0.00 175.26 176.55 2ak4 s PHE 70 N -1.35 -0.04 -0.28 4.83 -0.71 -0.25 -4.90 117.98 115.27 2ak4 s PHE 70 Ca 0.42 -0.31 0.03 0.00 -1.04 0.00 0.00 56.93 56.04 2ak4 s PHE 70 Cb -0.21 0.28 0.07 0.00 -1.21 0.00 0.00 43.02 41.95 2ak4 s PHE 70 CO 0.26 -0.84 -0.06 0.99 -1.34 0.00 0.00 175.22 174.23 2ak4 s THR 71 N -3.88 2.12 0.45 -4.49 2.01 -1.26 -0.46 115.64 110.13 2ak4 s THR 71 Ca 0.09 -1.79 -0.25 0.00 0.31 0.00 0.00 61.69 60.05 2ak4 s THR 71 Cb 0.00 -2.34 -0.08 0.00 0.01 0.00 0.00 72.50 70.10 2ak4 s THR 71 CO -0.04 -0.20 1.37 -2.84 -0.69 0.00 0.00 174.62 172.22 2ak4 s PRO 72 N 1.08 3.71 0.22 4.92 0.02 -1.26 -4.82 135.00 138.87 2ak4 s PRO 72 Ca -0.03 2.29 0.02 0.00 0.02 0.00 0.00 61.00 63.30 2ak4 s PRO 72 Cb -0.20 -2.63 -0.05 0.00 0.02 0.00 0.00 34.50 31.65 2ak4 s PRO 72 CO -0.06 -0.76 0.04 0.95 -0.33 0.00 0.00 177.00 176.84 2ak4 s THR 73 N -1.25 0.70 0.30 0.99 -4.23 -1.26 -1.07 115.64 109.82 2ak4 s THR 73 Ca 0.61 -2.00 -0.01 0.00 -1.18 0.00 0.00 61.69 59.12 2ak4 s THR 73 Cb -0.41 -2.38 0.20 0.00 1.34 0.00 0.00 72.50 71.26 2ak4 s THR 73 CO 0.52 -0.25 1.90 1.05 -0.54 0.00 0.00 174.62 177.30 2ak4 h GLU 74 N 2.52 0.90 0.06 3.99 9.09 -1.97 -3.26 114.58 125.91 2ak4 h GLU 74 Ca -0.38 -0.12 -0.16 0.00 0.05 0.00 0.00 59.36 58.75 2ak4 h GLU 74 Cb 1.23 -0.17 0.02 0.00 -1.65 0.00 0.00 28.75 28.17 2ak4 h GLU 74 CO 0.62 0.70 -0.66 1.57 0.05 0.00 0.00 179.01 181.30 2ak4 h LYS 75 N 0.90 0.34 -6.50 1.06 -0.00 -2.02 -3.46 116.57 106.89 2ak4 h LYS 75 Ca 0.22 -0.45 -0.53 0.00 -0.00 0.00 0.00 60.65 59.89 2ak4 h LYS 75 Cb 0.10 0.15 0.01 0.00 -0.00 0.00 0.00 32.23 32.49 2ak4 h LYS 75 CO -0.03 1.15 0.61 -0.51 -0.00 0.00 0.00 179.45 180.67 2ak4 s ASP 76 N -6.81 7.00 -0.10 7.07 1.01 -1.23 -5.03 116.67 118.58 2ak4 s ASP 76 Ca -0.14 2.11 0.01 0.00 0.71 0.00 0.00 52.55 55.24 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 -0.53 -0.11 -1.61 0.21 0.00 0.00 175.17 173.96 2ak4 s GLU 77 N 1.09 3.06 0.23 8.23 2.02 -1.26 -4.67 118.70 127.40 2ak4 s GLU 77 Ca 0.60 -0.63 0.11 0.00 0.02 0.00 0.00 54.97 55.07 2ak4 s GLU 77 Cb -0.32 -2.60 -0.05 0.00 0.10 0.00 0.00 34.13 31.27 2ak4 s GLU 77 CO 0.29 0.42 -0.18 0.71 0.02 0.00 0.00 175.26 176.52 2ak4 s TYR 78 N -0.18 2.38 0.19 1.61 2.02 -1.26 -0.77 117.35 121.35 2ak4 s TYR 78 Ca 0.01 -0.32 -0.19 0.00 -0.37 0.00 0.00 57.07 56.21 2ak4 s TYR 78 Cb -0.13 -1.12 0.04 0.00 -0.40 0.00 0.00 41.96 40.35 2ak4 s TYR 78 CO 0.03 0.58 0.54 0.00 -1.57 0.00 0.00 175.55 175.14 2ak4 s ALA 79 N -2.01 -1.08 -0.08 3.71 0.00 -0.76 -0.51 121.76 121.03 2ak4 s ALA 79 Ca 0.25 -0.08 0.02 0.00 0.00 0.00 0.00 51.96 52.15 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 0.13 -0.80 -0.13 0.00 0.00 0.00 0.00 175.76 174.96 2ak4 s ARG 81 N -0.34 3.03 -0.08 0.00 3.52 0.57 -1.47 118.95 124.17 2ak4 s ARG 81 Ca 0.03 -0.83 0.05 0.00 -0.13 0.00 0.00 55.73 54.85 2ak4 s ARG 81 Cb -0.13 -2.80 -0.00 0.00 -1.56 0.00 0.00 34.95 30.46 2ak4 s ARG 81 CO 0.02 -0.27 -0.24 0.08 -0.81 0.00 0.00 175.30 174.09 2ak4 s VAL 82 N 1.34 2.00 0.03 7.11 1.01 0.03 -0.82 120.40 131.10 2ak4 s VAL 82 Ca 0.03 -1.01 0.06 0.00 0.00 0.00 0.00 61.98 61.06 2ak4 s VAL 82 Cb -0.14 -1.72 -0.02 0.00 0.00 0.00 0.00 36.38 34.50 2ak4 s VAL 82 CO -0.08 0.55 -0.17 0.21 0.00 0.00 0.00 175.10 175.61 2ak4 s ASN 83 N 0.16 2.02 0.01 3.32 3.04 0.25 0.44 114.94 124.18 2ak4 s ASN 83 Ca -0.13 -0.43 -0.25 0.00 0.04 0.00 0.00 52.86 52.09 2ak4 s ASN 83 Cb -0.16 -0.17 0.06 0.00 -1.54 0.00 0.00 41.25 39.43 2ak4 s ASN 83 CO 0.07 0.13 0.57 -2.28 -3.04 0.00 0.00 177.10 172.55 2ak4 s HIS 84 N -0.69 -0.51 0.49 0.43 2.46 -1.26 -1.16 115.29 115.05 2ak4 s HIS 84 Ca 0.05 0.70 0.23 0.00 0.47 0.00 0.00 55.06 56.52 2ak4 s HIS 84 Cb -0.08 0.37 1.28 0.00 -0.13 0.00 0.00 32.58 34.02 2ak4 s HIS 84 CO 0.01 -0.62 1.92 -0.24 -2.47 0.00 0.00 174.74 173.34 2ak4 h VAL 85 N 2.90 0.68 0.00 0.89 3.04 -1.96 0.25 116.25 122.06 2ak4 h VAL 85 Ca -0.29 -0.06 -0.00 0.00 -1.01 0.00 0.00 66.70 65.34 2ak4 h VAL 85 Cb 1.19 0.50 -0.00 0.00 -2.01 0.00 0.00 31.29 30.97 2ak4 h VAL 85 CO 0.40 0.03 -0.01 0.71 -1.01 0.00 0.00 177.57 177.69 2ak4 h THR 86 N 0.17 0.02 -3.80 3.17 1.35 -1.92 -3.42 112.91 108.48 2ak4 h THR 86 Ca 0.37 -0.53 -0.65 0.00 -0.55 0.00 0.00 66.41 65.05 2ak4 h THR 86 Cb 1.20 1.52 -0.19 0.00 -1.73 0.00 0.00 68.15 68.96 2ak4 h THR 86 CO -0.06 0.01 -0.54 -0.76 -0.25 0.00 0.00 175.52 173.91 2ak4 s LEU 87 N -6.20 3.94 0.41 3.87 1.43 0.87 -4.94 118.68 118.06 2ak4 s LEU 87 Ca 0.01 -0.14 0.27 0.00 -1.03 0.00 0.00 54.13 53.24 2ak4 s LEU 87 Cb 0.09 -2.06 0.85 0.00 0.03 0.00 0.00 46.19 45.09 2ak4 s LEU 87 CO 0.55 -0.08 1.78 0.77 0.23 0.00 0.00 176.35 179.60 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 -0.43 0.00 -0.47 0.00 0.00 61.79 60.54 2ak4 h SER 88 Cb 1.18 0.00 -0.29 0.00 -0.31 0.00 0.00 62.40 62.97 2ak4 h SER 88 CO 0.57 0.00 -0.79 -1.10 -0.87 0.00 0.00 176.83 174.64 2ak4 s GLN 89 N -3.36 0.92 0.28 4.77 -1.52 -1.26 -5.12 119.66 114.36 2ak4 s GLN 89 Ca 0.05 -0.37 -0.30 0.00 -1.95 0.00 0.00 55.36 52.80 2ak4 s GLN 89 Cb 0.08 -0.87 -0.11 0.00 -0.22 0.00 0.00 33.01 31.89 2ak4 s GLN 89 CO 0.58 0.20 1.54 -2.14 -0.25 0.00 0.00 175.29 175.21 2ak4 s PRO 90 N -0.12 4.17 -0.27 2.91 0.02 -1.26 -4.89 135.00 135.57 2ak4 s PRO 90 Ca 0.02 2.48 -0.13 0.00 0.02 0.00 0.00 61.00 63.39 2ak4 s PRO 90 Cb -0.06 -3.05 -0.04 0.00 0.02 0.00 0.00 34.50 31.37 2ak4 s PRO 90 CO -0.00 -0.56 0.26 0.21 -0.33 0.00 0.00 177.00 176.59 2ak4 s LYS 91 N -0.45 4.00 -0.24 5.54 2.20 0.17 -4.89 119.74 126.07 2ak4 s LYS 91 Ca 0.62 -0.15 -0.10 0.00 -0.36 0.00 0.00 55.97 55.97 2ak4 s LYS 91 Cb -0.46 -3.63 -0.05 0.00 -1.51 0.00 0.00 37.83 32.18 2ak4 s LYS 91 CO 0.46 -0.17 0.15 0.42 -0.36 0.00 0.00 175.35 175.85 2ak4 s ILE 92 N 1.75 5.26 -0.20 5.43 1.09 -1.26 -0.79 121.20 132.48 2ak4 s ILE 92 Ca 0.11 0.15 0.00 0.00 -1.10 0.00 0.00 60.65 59.81 2ak4 s ILE 92 Cb -0.16 -3.46 0.02 0.00 -1.06 0.00 0.00 42.46 37.81 2ak4 s ILE 92 CO 0.10 0.34 -0.16 -0.69 -0.10 0.00 0.00 174.94 174.42 2ak4 s VAL 93 N 1.17 2.29 0.46 2.92 1.01 -0.54 -4.99 120.40 122.72 2ak4 s VAL 93 Ca 0.07 -0.99 -0.22 0.00 0.00 0.00 0.00 61.98 60.84 2ak4 s VAL 93 Cb -0.14 -2.04 -0.08 0.00 0.00 0.00 0.00 36.38 34.13 2ak4 s VAL 93 CO 0.05 0.43 1.11 -0.54 0.00 0.00 0.00 175.10 176.15 2ak4 s LYS 94 N 1.29 3.80 -0.15 2.72 3.01 -1.26 -1.04 119.74 128.11 2ak4 s LYS 94 Ca 0.03 1.61 -0.29 0.00 -1.01 0.00 0.00 55.97 56.31 2ak4 s LYS 94 Cb -0.14 -2.32 -0.01 0.00 -1.01 0.00 0.00 37.83 34.35 2ak4 s LYS 94 CO -0.10 -0.48 1.01 -0.46 0.51 0.00 0.00 175.35 175.83 2ak4 s TRP 95 N -1.68 3.46 -0.20 3.18 -0.00 0.34 -4.87 118.94 119.16 2ak4 s TRP 95 Ca 0.64 1.54 0.00 0.00 -0.00 0.00 0.00 56.10 58.29 2ak4 s TRP 95 Cb -0.24 -3.21 0.02 0.00 -0.00 0.00 0.00 33.47 30.04 2ak4 s TRP 95 CO 0.29 -0.30 -0.15 0.34 -0.00 0.00 0.00 176.95 177.12 2ak4 s ASP 96 N 1.13 3.56 0.41 5.86 -1.08 -1.26 -4.72 116.67 120.57 2ak4 s ASP 96 Ca 0.47 -0.73 0.29 0.00 -0.52 0.00 0.00 52.55 52.05 2ak4 s ASP 96 Cb -0.17 -1.54 1.37 0.00 -1.46 0.00 0.00 42.92 41.11 2ak4 s ASP 96 CO 0.14 -0.04 1.87 0.08 0.52 0.00 0.00 175.17 177.74 2ak4 h ARG 97 N 7.95 0.00 -0.28 4.34 0.11 -1.95 -1.36 114.38 123.18 2ak4 h ARG 97 Ca -0.41 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.67 2ak4 h ARG 97 Cb 1.13 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.21 2ak4 h ARG 97 CO 0.61 0.00 0.00 -0.25 0.10 0.00 0.00 179.97 180.43 2ak4 n ASP 98 N -2.56 2.41 0.00 0.08 8.00 -1.26 -4.71 116.55 118.51 2ak4 n ASP 98 Ca -0.00 -1.85 0.00 0.00 0.71 0.00 0.00 54.79 53.65 2ak4 n ASP 98 Cb 0.16 -0.18 0.00 0.00 -0.02 0.00 0.00 41.12 41.08 2ak4 n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04