#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ekc s ILE 1 N 0.00 0.23 -0.01 3.17 2.07 -1.26 -5.15 121.20 120.25 3ekc s ILE 1 Ca 0.00 -0.23 0.01 0.00 -1.41 0.00 0.00 60.65 59.02 3ekc s ILE 1 Cb 0.00 -0.22 0.00 0.00 0.13 0.00 0.00 42.46 42.37 3ekc s ILE 1 CO 0.00 -0.00 -0.05 0.00 -1.91 0.00 0.00 174.94 172.98 3ekc s GLN 2 N -0.25 0.46 -0.04 3.50 -2.07 -1.26 -4.21 119.66 115.79 3ekc s GLN 2 Ca -0.01 -0.15 -0.00 0.00 -1.82 0.00 0.00 55.36 53.38 3ekc s GLN 2 Cb -0.02 -0.47 0.03 0.00 -1.09 0.00 0.00 33.01 31.45 3ekc s GLN 2 CO -0.00 0.07 0.00 1.03 -1.32 0.00 0.00 175.29 175.07 3ekc s ARG 3 N 0.11 0.38 0.26 9.60 0.52 0.11 -4.96 118.95 124.97 3ekc s ARG 3 Ca -0.01 0.11 -0.30 0.00 -0.52 0.00 0.00 55.73 55.01 3ekc s ARG 3 Cb -0.05 -0.65 -0.10 0.00 0.52 0.00 0.00 34.95 34.68 3ekc s ARG 3 CO -0.00 -0.20 1.41 0.99 0.02 0.00 0.00 175.30 177.52 3ekc s THR 4 N 1.41 2.68 0.48 0.02 2.01 -1.26 -1.93 115.64 119.05 3ekc s THR 4 Ca -0.04 0.59 -0.21 0.00 0.31 0.00 0.00 61.69 62.34 3ekc s THR 4 Cb -0.13 -3.38 -0.08 0.00 0.01 0.00 0.00 72.50 68.92 3ekc s THR 4 CO -0.03 0.10 1.08 -2.16 -0.69 0.00 0.00 174.62 172.93 3ekc s PRO 5 N -0.64 3.75 0.24 4.92 0.04 -1.26 -4.60 135.00 137.44 3ekc s PRO 5 Ca 0.57 1.51 -0.25 0.00 0.04 0.00 0.00 61.00 62.87 3ekc s PRO 5 Cb -0.41 -2.19 -0.09 0.00 0.04 0.00 0.00 34.50 31.85 3ekc s PRO 5 CO 0.45 -0.50 0.83 0.21 0.04 0.00 0.00 177.00 178.04 3ekc s LYS 6 N -3.04 4.52 -0.09 4.56 2.20 -0.02 -4.87 119.74 123.01 3ekc s LYS 6 Ca 0.66 1.17 0.01 0.00 -0.36 0.00 0.00 55.97 57.45 3ekc s LYS 6 Cb -0.21 -3.02 0.02 0.00 -1.51 0.00 0.00 37.83 33.11 3ekc s LYS 6 CO 0.25 0.43 -0.09 0.42 -0.36 0.00 0.00 175.35 176.00 3ekc s ILE 7 N -1.40 0.98 -0.06 5.43 1.01 -1.26 -0.76 121.20 125.14 3ekc s ILE 7 Ca 0.43 -0.32 0.04 0.00 0.00 0.00 0.00 60.65 60.79 3ekc s ILE 7 Cb -0.20 -0.97 0.00 0.00 0.01 0.00 0.00 42.46 41.30 3ekc s ILE 7 CO 0.25 0.34 -0.18 -1.10 0.00 0.00 0.00 174.94 174.25 3ekc s GLN 8 N 1.23 2.06 -0.14 2.79 -0.21 -0.64 -4.99 119.66 119.75 3ekc s GLN 8 Ca -0.04 -0.64 0.02 0.00 0.02 0.00 0.00 55.36 54.72 3ekc s GLN 8 Cb -0.14 -1.70 0.02 0.00 1.00 0.00 0.00 33.01 32.18 3ekc s GLN 8 CO -0.03 0.19 -0.18 0.08 -2.12 0.00 0.00 175.29 173.23 3ekc s VAL 9 N 0.22 1.83 0.22 1.09 1.01 -1.26 -0.99 120.40 122.53 3ekc s VAL 9 Ca -0.09 -0.82 -0.17 0.00 0.00 0.00 0.00 61.98 60.90 3ekc s VAL 9 Cb -0.14 -1.66 0.02 0.00 0.00 0.00 0.00 36.38 34.60 3ekc s VAL 9 CO 0.04 0.50 0.54 -0.72 0.00 0.00 0.00 175.10 175.47 3ekc s TYR 10 N 1.10 -0.00 0.10 5.22 1.13 -0.84 -4.65 117.35 119.41 3ekc s TYR 10 Ca -0.02 -0.37 0.08 0.00 -1.41 0.00 0.00 57.07 55.36 3ekc s TYR 10 Cb -0.14 0.39 -0.04 0.00 -1.10 0.00 0.00 41.96 41.07 3ekc s TYR 10 CO -0.06 -0.99 -0.17 -1.54 -2.51 0.00 0.00 175.55 170.28 3ekc s SER 11 N -2.92 3.92 -0.02 -0.18 1.04 -1.08 -0.82 113.70 113.65 3ekc s SER 11 Ca 0.13 -0.52 -0.05 0.00 0.48 0.00 0.00 55.95 55.99 3ekc s SER 11 Cb -0.02 -0.59 0.00 0.00 0.10 0.00 0.00 66.02 65.52 3ekc s SER 11 CO 0.02 0.19 0.11 -0.13 0.98 0.00 0.00 173.24 174.42 3ekc s ARG 12 N -2.01 0.33 -0.19 4.02 1.81 -0.19 -4.97 118.95 117.76 3ekc s ARG 12 Ca 0.18 -0.19 -0.07 0.00 -1.72 0.00 0.00 55.73 53.92 3ekc s ARG 12 Cb -0.11 0.14 -0.04 0.00 -0.45 0.00 0.00 34.95 34.50 3ekc s ARG 12 CO 0.09 -0.07 0.05 -1.01 -0.68 0.00 0.00 175.30 173.68 3ekc s HIS 13 N -0.81 3.19 0.34 -0.53 3.76 -1.26 -0.22 115.29 119.75 3ekc s HIS 13 Ca -0.09 -0.05 -0.29 0.00 -0.15 0.00 0.00 55.06 54.48 3ekc s HIS 13 Cb -0.05 -2.08 -0.11 0.00 1.11 0.00 0.00 32.58 31.45 3ekc s HIS 13 CO 0.01 0.05 1.41 -1.25 -0.85 0.00 0.00 174.74 174.11 3ekc s PRO 14 N 0.55 4.23 0.57 8.40 0.05 -1.25 -4.87 135.00 142.68 3ekc s PRO 14 Ca 0.02 2.39 0.33 0.00 0.05 0.00 0.00 61.00 63.79 3ekc s PRO 14 Cb -0.13 -3.03 1.72 0.00 0.05 0.00 0.00 34.50 33.11 3ekc s PRO 14 CO 0.01 -0.38 2.16 0.00 0.05 0.00 0.00 177.00 178.84 3ekc h ALA 15 N 3.54 1.21 0.00 8.56 0.00 -1.99 -1.83 119.26 128.75 3ekc h ALA 15 Ca -0.49 -0.05 -0.10 0.00 0.00 0.00 0.00 54.91 54.26 3ekc h ALA 15 Cb 1.23 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.00 3ekc h ALA 15 CO 0.67 0.07 -0.50 0.93 0.00 0.00 0.00 179.25 180.43 3ekc h GLU 16 N 0.00 0.00 -2.25 0.00 3.07 -2.01 -3.38 114.58 110.01 3ekc h GLU 16 Ca -0.00 0.00 -0.56 0.00 -0.50 0.00 0.00 59.36 58.30 3ekc h GLU 16 Cb 0.23 0.00 -0.36 0.00 -0.84 0.00 0.00 28.75 27.78 3ekc h GLU 16 CO 0.01 0.50 -0.95 -1.71 -1.40 0.00 0.00 179.01 175.46 3ekc n ASN 17 N -3.54 -0.70 0.00 1.42 5.15 -0.69 -4.97 115.26 111.93 3ekc n ASN 17 Ca -0.00 -2.42 0.04 0.00 -0.60 0.00 0.00 54.58 51.59 3ekc n ASN 17 Cb 0.60 -0.38 0.21 0.00 -0.53 0.00 0.00 39.78 39.68 3ekc n ASN 17 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 3ekc n GLY 18 N 2.80 -0.36 0.11 8.20 0.00 -1.20 -1.77 105.19 112.99 3ekc n GLY 18 Ca 0.29 -0.04 0.10 0.00 0.00 0.00 0.00 46.02 46.36 3ekc n GLY 18 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3ekc n LYS 19 N -0.81 0.44 -3.82 1.61 5.02 -1.26 -4.86 118.16 114.49 3ekc n LYS 19 Ca 0.05 -0.23 -0.37 0.00 -2.02 0.00 0.00 58.31 55.75 3ekc n LYS 19 Cb 0.02 -1.47 -0.13 0.00 -0.02 0.00 0.00 35.03 33.44 3ekc n LYS 19 CO 0.00 0.00 0.00 -1.54 -0.52 0.00 0.00 177.40 175.34 3ekc s SER 20 N -2.82 5.09 -0.03 4.39 1.04 -0.73 -5.10 113.70 115.54 3ekc s SER 20 Ca 0.10 -1.11 -0.09 0.00 0.48 0.00 0.00 55.95 55.34 3ekc s SER 20 Cb 0.16 -1.81 -0.05 0.00 0.10 0.00 0.00 66.02 64.43 3ekc s SER 20 CO 0.78 -0.27 0.27 0.21 0.98 0.00 0.00 173.24 175.20 3ekc s ASN 21 N 1.36 6.54 -0.03 7.02 3.04 -1.26 -3.95 114.94 127.66 3ekc s ASN 21 Ca -0.02 0.63 0.03 0.00 0.04 0.00 0.00 52.86 53.54 3ekc s ASN 21 Cb -0.19 -2.12 0.00 0.00 -1.54 0.00 0.00 41.25 37.40 3ekc s ASN 21 CO 0.01 0.31 -0.11 -0.36 -3.04 0.00 0.00 177.10 173.91 3ekc s PHE 22 N -1.18 1.20 -0.19 0.43 0.08 0.69 -1.22 117.98 117.79 3ekc s PHE 22 Ca 0.23 -0.33 -0.13 0.00 0.12 0.00 0.00 56.93 56.82 3ekc s PHE 22 Cb -0.14 -0.85 -0.05 0.00 -0.57 0.00 0.00 43.02 41.42 3ekc s PHE 22 CO 0.12 -0.14 0.27 -1.17 -0.10 0.00 0.00 175.22 174.21 3ekc s LEU 23 N 0.22 4.19 0.03 -0.37 2.96 -0.10 -1.02 118.68 124.58 3ekc s LEU 23 Ca -0.05 0.39 0.06 0.00 -0.22 0.00 0.00 54.13 54.31 3ekc s LEU 23 Cb -0.10 -2.32 -0.02 0.00 0.50 0.00 0.00 46.19 44.25 3ekc s LEU 23 CO 0.01 0.05 -0.18 0.20 -1.32 0.00 0.00 176.35 175.11 3ekc s ASN 24 N 0.75 2.16 -0.08 3.68 -0.87 0.00 -1.37 114.94 119.20 3ekc s ASN 24 Ca 0.14 -0.46 0.00 0.00 -1.57 0.00 0.00 52.86 50.98 3ekc s ASN 24 Cb -0.13 -0.18 0.02 0.00 -0.02 0.00 0.00 41.25 40.94 3ekc s ASN 24 CO 0.04 0.14 -0.07 0.00 -2.57 0.00 0.00 177.10 174.64 3ekc s TYR 26 N 1.36 3.23 -0.29 0.00 5.04 -0.16 -1.21 117.35 125.31 3ekc s TYR 26 Ca -0.02 -1.38 -0.04 0.00 -2.44 0.00 0.00 57.07 53.18 3ekc s TYR 26 Cb -0.14 -2.25 0.03 0.00 0.35 0.00 0.00 41.96 39.96 3ekc s TYR 26 CO -0.03 -0.71 0.03 0.08 -1.34 0.00 0.00 175.55 173.58 3ekc s VAL 27 N 1.40 3.44 0.05 3.14 1.01 -0.37 -1.63 120.40 127.45 3ekc s VAL 27 Ca -0.01 -1.00 0.04 0.00 0.00 0.00 0.00 61.98 61.01 3ekc s VAL 27 Cb -0.19 -2.84 -0.02 0.00 0.00 0.00 0.00 36.38 33.33 3ekc s VAL 27 CO 0.02 0.03 -0.12 -0.94 0.00 0.00 0.00 175.10 174.09 3ekc s SER 28 N 1.39 1.45 -0.31 3.32 1.04 0.06 -0.40 113.70 120.25 3ekc s SER 28 Ca -0.00 -0.52 0.00 0.00 0.48 0.00 0.00 55.95 55.91 3ekc s SER 28 Cb -0.18 -0.05 0.00 0.00 0.10 0.00 0.00 66.02 65.89 3ekc s SER 28 CO -0.00 -0.05 0.00 0.61 0.98 0.00 0.00 173.24 174.78 3ekc n GLY 29 N 1.63 0.52 3.90 7.32 0.00 -0.12 -0.84 105.19 117.60 3ekc n GLY 29 Ca -0.20 -0.89 -0.31 0.00 0.00 0.00 0.00 46.02 44.62 3ekc n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3ekc s PHE 30 N -2.12 3.48 -0.26 1.61 -0.71 -0.97 -4.65 117.98 114.35 3ekc s PHE 30 Ca 0.00 0.49 -0.17 0.00 -1.04 0.00 0.00 56.93 56.21 3ekc s PHE 30 Cb 0.00 -1.95 0.08 0.00 -1.21 0.00 0.00 43.02 39.93 3ekc s PHE 30 CO 0.00 0.44 0.66 -1.58 -1.34 0.00 0.00 175.22 173.40 3ekc s HIS 31 N -1.68 -0.97 1.24 3.49 2.46 -0.81 -0.95 115.29 118.08 3ekc s HIS 31 Ca 0.40 2.00 -0.21 0.00 0.47 0.00 0.00 55.06 57.72 3ekc s HIS 31 Cb -0.12 0.53 0.31 0.00 -0.13 0.00 0.00 32.58 33.17 3ekc s HIS 31 CO 0.26 -0.48 1.11 -0.35 -2.47 0.00 0.00 174.74 172.81 3ekc n PRO 32 N 4.02 -3.13 0.21 2.88 -0.04 -1.26 0.05 135.00 137.74 3ekc n PRO 32 Ca -0.19 -1.78 0.11 0.00 -0.04 0.00 0.00 63.50 61.60 3ekc n PRO 32 Cb 0.58 -1.65 0.19 0.00 -0.04 0.00 0.00 33.50 32.58 3ekc n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3ekc h SER 33 N -2.72 0.00 -3.04 3.54 4.64 -1.94 -3.45 113.55 110.58 3ekc h SER 33 Ca -0.42 0.00 -0.56 0.00 -0.47 0.00 0.00 61.79 60.34 3ekc h SER 33 Cb 1.27 0.00 0.09 0.00 -0.31 0.00 0.00 62.40 63.45 3ekc h SER 33 CO 0.27 0.08 0.71 0.47 -0.87 0.00 0.00 176.83 177.50 3ekc n ASP 34 N -3.13 3.23 -3.57 4.97 9.92 -1.26 -4.93 116.55 121.78 3ekc n ASP 34 Ca 0.03 1.16 -0.07 0.00 -0.53 0.00 0.00 54.79 55.38 3ekc n ASP 34 Cb 0.54 -1.51 -0.03 0.00 -0.64 0.00 0.00 41.12 39.48 3ekc n ASP 34 CO 0.00 0.00 0.00 -0.51 0.13 0.00 0.00 177.20 176.82 3ekc s ILE 35 N -0.21 0.00 -0.07 0.53 2.07 -1.26 -4.66 121.20 117.60 3ekc s ILE 35 Ca 0.64 0.00 0.00 0.00 -1.41 0.00 0.00 60.65 59.89 3ekc s ILE 35 Cb -0.57 -1.00 0.02 0.00 0.13 0.00 0.00 42.46 41.04 3ekc s ILE 35 CO 0.51 0.00 -0.06 -0.70 -1.91 0.00 0.00 174.94 172.79 3ekc s GLU 36 N -2.03 1.11 -0.04 3.50 2.12 -0.65 -5.01 118.70 117.69 3ekc s GLU 36 Ca 0.05 -0.15 -0.01 0.00 0.36 0.00 0.00 54.97 55.22 3ekc s GLU 36 Cb -0.01 -1.15 0.03 0.00 0.26 0.00 0.00 34.13 33.26 3ekc s GLU 36 CO -0.04 -0.16 0.04 0.08 -0.54 0.00 0.00 175.26 174.64 3ekc s VAL 37 N 1.29 0.03 0.04 3.70 1.01 -1.26 -0.82 120.40 124.39 3ekc s VAL 37 Ca -0.04 0.31 0.07 0.00 0.00 0.00 0.00 61.98 62.32 3ekc s VAL 37 Cb -0.14 -0.24 -0.02 0.00 0.00 0.00 0.00 36.38 35.98 3ekc s VAL 37 CO -0.02 0.19 -0.19 -1.81 0.00 0.00 0.00 175.10 173.27 3ekc s ASP 38 N 1.93 2.24 0.08 3.32 1.01 0.04 -5.00 116.67 120.29 3ekc s ASP 38 Ca 0.03 -0.49 -0.22 0.00 0.71 0.00 0.00 52.55 52.58 3ekc s ASP 38 Cb -0.12 -0.18 -0.07 0.00 1.01 0.00 0.00 42.92 43.56 3ekc s ASP 38 CO -0.03 0.13 0.67 -0.76 0.21 0.00 0.00 175.17 175.39 3ekc s LEU 39 N -1.09 4.51 -0.06 1.23 1.43 -1.26 -0.87 118.68 122.57 3ekc s LEU 39 Ca 0.06 1.38 0.05 0.00 -1.03 0.00 0.00 54.13 54.59 3ekc s LEU 39 Cb -0.08 -3.07 -0.02 0.00 0.03 0.00 0.00 46.19 43.05 3ekc s LEU 39 CO 0.01 0.18 -0.19 -0.76 0.23 0.00 0.00 176.35 175.82 3ekc s LEU 40 N -0.75 2.43 -0.23 1.79 1.43 0.79 -0.34 118.68 123.81 3ekc s LEU 40 Ca 0.33 -0.35 0.01 0.00 -1.03 0.00 0.00 54.13 53.10 3ekc s LEU 40 Cb -0.20 -1.47 0.04 0.00 0.03 0.00 0.00 46.19 44.58 3ekc s LEU 40 CO 0.21 0.29 -0.14 -0.75 0.23 0.00 0.00 176.35 176.20 3ekc s LYS 41 N -0.42 2.63 -1.56 1.70 2.20 -0.28 -1.37 119.74 122.65 3ekc s LYS 41 Ca 0.04 -1.09 -0.10 0.00 -0.36 0.00 0.00 55.97 54.47 3ekc s LYS 41 Cb -0.12 -2.78 0.08 0.00 -1.51 0.00 0.00 37.83 33.50 3ekc s LYS 41 CO 0.02 -0.40 0.66 0.09 -0.36 0.00 0.00 175.35 175.36 3ekc n ASN 42 N 4.54 -2.26 0.00 1.43 5.03 0.15 -2.30 115.26 121.85 3ekc n ASN 42 Ca -0.17 -0.98 0.00 0.00 0.87 0.00 0.00 54.58 54.30 3ekc n ASN 42 Cb 0.46 -3.04 0.00 0.00 -1.02 0.00 0.00 39.78 36.18 3ekc n ASN 42 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 3ekc n GLY 43 N -1.68 1.45 3.66 7.41 0.00 -1.26 -5.00 105.19 109.77 3ekc n GLY 43 Ca -0.09 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.58 3ekc n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3ekc s GLU 44 N -0.13 3.49 0.18 1.61 0.41 -0.97 -5.01 118.70 118.28 3ekc s GLU 44 Ca 0.00 -0.36 -0.33 0.00 -0.41 0.00 0.00 54.97 53.87 3ekc s GLU 44 Cb 0.00 -3.01 -0.13 0.00 -1.78 0.00 0.00 34.13 29.21 3ekc s GLU 44 CO 0.00 0.50 1.65 -2.13 -0.49 0.00 0.00 175.26 174.79 3ekc n ARG 45 N 2.81 2.42 -2.84 1.61 0.63 -1.26 -1.12 116.66 118.91 3ekc n ARG 45 Ca -0.18 0.87 -0.42 0.00 -0.92 0.00 0.00 57.85 57.20 3ekc n ARG 45 Cb 0.53 -2.68 -0.04 0.00 0.45 0.00 0.00 32.46 30.72 3ekc n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 3ekc s ILE 46 N 1.12 4.74 0.06 5.15 1.01 0.54 -4.88 121.20 128.94 3ekc s ILE 46 Ca 0.78 1.48 -0.16 0.00 0.00 0.00 0.00 60.65 62.75 3ekc s ILE 46 Cb -0.60 -4.21 -0.22 0.00 0.01 0.00 0.00 42.46 37.44 3ekc s ILE 46 CO 0.36 -0.24 1.18 -0.08 0.00 0.00 0.00 174.94 176.16 3ekc h GLU 47 N 7.92 0.63 -4.82 2.79 4.57 -1.93 -3.42 114.58 120.33 3ekc h GLU 47 Ca -0.23 -0.65 -0.69 0.00 -1.18 0.00 0.00 59.36 56.61 3ekc h GLU 47 Cb 1.08 0.18 -0.19 0.00 -0.16 0.00 0.00 28.75 29.67 3ekc h GLU 47 CO 0.92 1.25 0.13 0.21 -1.18 0.00 0.00 179.01 180.34 3ekc s LYS 48 N -3.34 3.07 -0.25 1.92 2.20 -1.26 -4.97 119.74 117.10 3ekc s LYS 48 Ca -0.11 -1.17 0.00 0.00 -0.36 0.00 0.00 55.97 54.34 3ekc s LYS 48 Cb 0.06 -4.22 0.07 0.00 -1.51 0.00 0.00 37.83 32.23 3ekc s LYS 48 CO 0.89 -1.48 -0.01 0.08 -0.36 0.00 0.00 175.35 174.48 3ekc s VAL 49 N 2.77 1.40 0.12 4.02 1.01 -1.26 -4.93 120.40 123.53 3ekc s VAL 49 Ca 0.13 -1.30 0.26 0.00 0.00 0.00 0.00 61.98 61.06 3ekc s VAL 49 Cb -0.22 -1.79 0.26 0.00 0.00 0.00 0.00 36.38 34.63 3ekc s VAL 49 CO 0.08 -0.26 1.85 1.05 0.00 0.00 0.00 175.10 177.82 3ekc h GLU 50 N 7.97 0.00 -4.41 2.72 4.11 -1.93 -3.43 114.58 119.62 3ekc h GLU 50 Ca -0.15 0.00 -0.44 0.00 0.07 0.00 0.00 59.36 58.84 3ekc h GLU 50 Cb 1.06 0.00 -0.32 0.00 0.50 0.00 0.00 28.75 29.99 3ekc h GLU 50 CO 0.43 0.18 -0.79 -1.01 0.07 0.00 0.00 179.01 177.89 3ekc s HIS 51 N -3.65 0.99 -0.33 2.06 3.76 -0.81 -5.05 115.29 112.26 3ekc s HIS 51 Ca 0.01 -0.29 0.02 0.00 -0.15 0.00 0.00 55.06 54.65 3ekc s HIS 51 Cb 0.10 -0.75 0.15 0.00 1.11 0.00 0.00 32.58 33.19 3ekc s HIS 51 CO 0.62 -0.16 0.36 0.45 -0.85 0.00 0.00 174.74 175.16 3ekc s SER 52 N 0.51 1.10 -0.28 1.40 0.15 -1.25 -1.53 113.70 113.80 3ekc s SER 52 Ca -0.08 -1.09 -0.06 0.00 0.70 0.00 0.00 55.95 55.42 3ekc s SER 52 Cb -0.12 0.68 0.01 0.00 -1.71 0.00 0.00 66.02 64.88 3ekc s SER 52 CO 0.01 -0.31 0.05 -1.81 1.20 0.00 0.00 173.24 172.38 3ekc s ASP 53 N 1.93 4.95 -0.09 5.45 1.01 0.77 -4.95 116.67 125.74 3ekc s ASP 53 Ca 0.13 -0.65 -0.01 0.00 0.71 0.00 0.00 52.55 52.73 3ekc s ASP 53 Cb -0.14 -1.84 -0.03 0.00 1.01 0.00 0.00 42.92 41.92 3ekc s ASP 53 CO -0.18 -0.15 -0.05 -0.22 0.21 0.00 0.00 175.17 174.79 3ekc s LEU 54 N 1.49 3.27 0.22 1.23 2.96 -1.26 -0.73 118.68 125.86 3ekc s LEU 54 Ca 0.03 -0.02 -0.10 0.00 -0.22 0.00 0.00 54.13 53.83 3ekc s LEU 54 Cb -0.17 -1.74 -0.01 0.00 0.50 0.00 0.00 46.19 44.77 3ekc s LEU 54 CO 0.01 0.32 0.36 -0.94 -1.32 0.00 0.00 176.35 174.78 3ekc s SER 55 N -0.52 -0.01 0.10 3.68 1.04 -0.33 -5.00 113.70 112.65 3ekc s SER 55 Ca 0.08 -1.00 0.03 0.00 0.48 0.00 0.00 55.95 55.54 3ekc s SER 55 Cb -0.12 0.51 -0.04 0.00 0.10 0.00 0.00 66.02 66.47 3ekc s SER 55 CO 0.02 -1.02 -0.09 0.72 0.98 0.00 0.00 173.24 173.85 3ekc s PHE 56 N -4.03 1.00 0.59 5.02 -0.71 -1.26 -0.85 117.98 117.74 3ekc s PHE 56 Ca 0.24 -0.72 0.09 0.00 -1.04 0.00 0.00 56.93 55.51 3ekc s PHE 56 Cb 0.02 -0.55 0.09 0.00 -1.21 0.00 0.00 43.02 41.37 3ekc s PHE 56 CO 0.07 -0.04 0.76 -1.13 -1.34 0.00 0.00 175.22 173.54 3ekc n SER 57 N 0.42 2.28 0.00 1.98 3.41 0.20 -4.97 113.62 116.95 3ekc n SER 57 Ca -0.15 -2.64 -0.02 0.00 -0.26 0.00 0.00 58.87 55.80 3ekc n SER 57 Cb 0.58 -0.37 0.25 0.00 -0.26 0.00 0.00 64.21 64.41 3ekc n SER 57 CO 0.00 0.00 0.00 0.50 -0.16 0.00 0.00 175.04 175.38 3ekc h LYS 58 N 0.00 0.51 -0.23 4.33 3.64 -2.02 -0.96 116.57 121.84 3ekc h LYS 58 Ca -0.29 -0.15 0.00 0.00 -1.27 0.00 0.00 60.65 58.94 3ekc h LYS 58 Cb 1.29 -0.05 0.00 0.00 -0.41 0.00 0.00 32.23 33.05 3ekc h LYS 58 CO 0.42 0.63 0.00 -0.40 -2.27 0.00 0.00 179.45 177.83 3ekc n ASP 59 N -4.20 1.20 -1.47 4.20 5.75 -1.26 -4.87 116.55 115.90 3ekc n ASP 59 Ca 0.01 -2.00 -0.12 0.00 -0.01 0.00 0.00 54.79 52.66 3ekc n ASP 59 Cb 0.32 -0.15 -0.00 0.00 -1.03 0.00 0.00 41.12 40.26 3ekc n ASP 59 CO 0.00 0.00 0.00 0.52 -0.11 0.00 0.00 177.20 177.61 3ekc n VAL 60 N 0.16 -0.67 -3.04 2.12 0.31 -0.36 -5.03 118.33 111.81 3ekc n VAL 60 Ca 0.07 0.00 -0.33 0.00 -0.01 0.00 0.00 64.34 64.07 3ekc n VAL 60 Cb 0.19 -2.04 -0.06 0.00 -0.91 0.00 0.00 33.84 31.02 3ekc n VAL 60 CO 0.00 0.00 0.00 -0.44 -1.32 0.00 0.00 176.83 175.07 3ekc s SER 61 N -2.49 6.88 0.12 4.52 0.01 -1.26 -4.79 113.70 116.69 3ekc s SER 61 Ca 0.02 1.42 0.05 0.00 1.31 0.00 0.00 55.95 58.75 3ekc s SER 61 Cb -0.01 -2.43 -0.04 0.00 0.21 0.00 0.00 66.02 63.75 3ekc s SER 61 CO 0.03 -0.20 0.06 -0.36 0.41 0.00 0.00 173.24 173.18 3ekc s PHE 62 N -1.95 3.07 -0.03 2.43 0.40 -0.12 -0.63 117.98 121.15 3ekc s PHE 62 Ca 0.54 -0.01 0.00 0.00 -0.60 0.00 0.00 56.93 56.86 3ekc s PHE 62 Cb -0.11 -1.53 0.03 0.00 0.51 0.00 0.00 43.02 41.92 3ekc s PHE 62 CO 0.17 0.51 0.00 0.71 0.70 0.00 0.00 175.22 177.31 3ekc s TYR 63 N -1.53 0.28 -0.06 0.36 2.02 -0.03 -0.94 117.35 117.44 3ekc s TYR 63 Ca 0.29 0.01 0.01 0.00 -0.37 0.00 0.00 57.07 57.00 3ekc s TYR 63 Cb -0.11 -0.38 0.02 0.00 -0.40 0.00 0.00 41.96 41.10 3ekc s TYR 63 CO 0.21 -0.12 -0.06 -1.17 -1.57 0.00 0.00 175.55 172.84 3ekc s LEU 64 N 0.95 1.25 -0.21 -1.29 2.96 0.47 -1.18 118.68 121.62 3ekc s LEU 64 Ca -0.09 -0.19 -0.05 0.00 -0.22 0.00 0.00 54.13 53.58 3ekc s LEU 64 Cb -0.13 -0.59 -0.02 0.00 0.50 0.00 0.00 46.19 45.95 3ekc s LEU 64 CO -0.02 -0.07 -0.01 -0.22 -1.32 0.00 0.00 176.35 174.71 3ekc s LEU 65 N 1.18 3.10 -0.21 -0.68 2.96 0.09 -1.24 118.68 123.88 3ekc s LEU 65 Ca -0.06 -0.29 0.00 0.00 -0.22 0.00 0.00 54.13 53.56 3ekc s LEU 65 Cb -0.14 -1.79 0.05 0.00 0.50 0.00 0.00 46.19 44.81 3ekc s LEU 65 CO -0.01 0.02 -0.06 -0.47 -1.32 0.00 0.00 176.35 174.51 3ekc s TYR 66 N 1.24 2.23 -0.01 5.38 5.04 -0.35 -0.16 117.35 130.73 3ekc s TYR 66 Ca 0.03 -1.58 -0.20 0.00 -2.44 0.00 0.00 57.07 52.89 3ekc s TYR 66 Cb -0.15 -1.53 0.04 0.00 0.35 0.00 0.00 41.96 40.68 3ekc s TYR 66 CO 0.00 -0.74 0.44 1.52 -1.34 0.00 0.00 175.55 175.43 3ekc s TYR 67 N 1.45 -0.33 0.10 4.97 -0.85 -0.58 -0.55 117.35 121.55 3ekc s TYR 67 Ca -0.04 0.48 -0.21 0.00 -0.52 0.00 0.00 57.07 56.78 3ekc s TYR 67 Cb -0.18 0.22 0.05 0.00 0.38 0.00 0.00 41.96 42.43 3ekc s TYR 67 CO -0.07 -0.50 0.53 -0.08 -1.52 0.00 0.00 175.55 173.91 3ekc s THR 68 N -1.64 0.03 0.29 -3.49 -1.32 -0.47 -1.92 115.64 107.11 3ekc s THR 68 Ca -0.10 -0.23 -0.30 0.00 -1.21 0.00 0.00 61.69 59.85 3ekc s THR 68 Cb -0.03 -1.03 -0.11 0.00 -1.51 0.00 0.00 72.50 69.83 3ekc s THR 68 CO 0.04 -0.13 1.46 -0.70 -2.21 0.00 0.00 174.62 173.09 3ekc s GLU 69 N -3.16 4.22 0.10 7.08 2.12 -1.26 -0.92 118.70 126.87 3ekc s GLU 69 Ca -0.01 2.40 -0.08 0.00 0.36 0.00 0.00 54.97 57.63 3ekc s GLU 69 Cb -0.00 -3.06 -0.00 0.00 0.26 0.00 0.00 34.13 31.32 3ekc s GLU 69 CO -0.08 -0.45 0.20 -0.59 -0.54 0.00 0.00 175.26 173.80 3ekc s PHE 70 N -0.33 0.20 -0.44 5.30 -0.71 -0.36 -4.86 117.98 116.77 3ekc s PHE 70 Ca 0.58 -0.62 0.02 0.00 -1.04 0.00 0.00 56.93 55.87 3ekc s PHE 70 Cb -0.44 -0.07 0.13 0.00 -1.21 0.00 0.00 43.02 41.43 3ekc s PHE 70 CO 0.49 -0.56 0.22 0.99 -1.34 0.00 0.00 175.22 175.02 3ekc s THR 71 N -3.88 1.68 0.60 -4.49 2.01 -1.26 -4.28 115.64 106.02 3ekc s THR 71 Ca 0.07 -2.62 -0.16 0.00 0.31 0.00 0.00 61.69 59.28 3ekc s THR 71 Cb 0.05 -2.19 -0.03 0.00 0.01 0.00 0.00 72.50 70.34 3ekc s THR 71 CO -0.10 -0.84 1.07 -2.16 -0.69 0.00 0.00 174.62 171.91 3ekc s PRO 72 N 0.34 3.24 0.30 4.92 0.04 -1.26 -5.07 135.00 137.51 3ekc s PRO 72 Ca 0.16 1.28 0.04 0.00 0.04 0.00 0.00 61.00 62.53 3ekc s PRO 72 Cb -0.24 -2.02 -0.06 0.00 0.04 0.00 0.00 34.50 32.22 3ekc s PRO 72 CO -0.02 -0.89 0.02 0.95 0.04 0.00 0.00 177.00 177.11 3ekc s THR 73 N -2.35 1.29 0.37 1.26 -4.23 -1.26 -5.05 115.64 105.66 3ekc s THR 73 Ca 0.65 -2.03 0.05 0.00 -1.18 0.00 0.00 61.69 59.18 3ekc s THR 73 Cb -0.17 -2.66 0.23 0.00 1.34 0.00 0.00 72.50 71.23 3ekc s THR 73 CO 0.36 -0.11 1.98 -0.33 -0.54 0.00 0.00 174.62 175.98 3ekc h GLU 74 N 2.19 0.62 0.00 3.99 4.39 -2.04 -2.77 114.58 120.97 3ekc h GLU 74 Ca -0.40 -0.07 -0.08 0.00 0.34 0.00 0.00 59.36 59.15 3ekc h GLU 74 Cb 1.24 -0.12 -0.01 0.00 -0.10 0.00 0.00 28.75 29.75 3ekc h GLU 74 CO 0.69 0.48 -0.37 0.87 -1.16 0.00 0.00 179.01 179.51 3ekc h LYS 75 N 0.63 0.00 -6.14 2.33 1.57 -2.02 -3.44 116.57 109.49 3ekc h LYS 75 Ca 0.16 0.00 -0.58 0.00 -1.87 0.00 0.00 60.65 58.36 3ekc h LYS 75 Cb 0.06 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 32.32 3ekc h LYS 75 CO -0.02 0.37 -0.06 -0.51 -0.57 0.00 0.00 179.45 178.66 3ekc s ASP 76 N -6.42 6.98 -0.10 0.86 1.01 -1.05 -5.06 116.67 112.90 3ekc s ASP 76 Ca 0.00 1.17 0.00 0.00 0.71 0.00 0.00 52.55 54.43 3ekc s ASP 76 Cb 0.11 -2.34 -0.02 0.00 1.01 0.00 0.00 42.92 41.67 3ekc s ASP 76 CO 0.69 0.23 -0.09 -1.61 0.21 0.00 0.00 175.17 174.59 3ekc s GLU 77 N -0.80 3.07 0.08 8.23 0.41 -1.26 -4.78 118.70 123.66 3ekc s GLU 77 Ca 0.28 -0.61 0.09 0.00 -0.41 0.00 0.00 54.97 54.33 3ekc s GLU 77 Cb -0.19 -2.63 -0.03 0.00 -1.78 0.00 0.00 34.13 29.50 3ekc s GLU 77 CO 0.17 0.44 -0.25 0.71 -0.49 0.00 0.00 175.26 175.85 3ekc s TYR 78 N -0.23 2.19 0.23 1.61 1.51 -1.26 0.31 117.35 121.71 3ekc s TYR 78 Ca 0.02 -0.40 -0.09 0.00 -1.01 0.00 0.00 57.07 55.60 3ekc s TYR 78 Cb -0.13 -1.26 -0.02 0.00 -0.11 0.00 0.00 41.96 40.45 3ekc s TYR 78 CO 0.03 0.20 0.36 0.00 -1.11 0.00 0.00 175.55 175.02 3ekc s ALA 79 N -0.92 0.24 -0.06 3.71 0.00 -0.47 -0.95 121.76 123.31 3ekc s ALA 79 Ca 0.11 -1.16 0.05 0.00 0.00 0.00 0.00 51.96 50.96 3ekc s ALA 79 Cb -0.10 1.18 -0.00 0.00 0.00 0.00 0.00 23.12 24.19 3ekc s ALA 79 CO 0.03 -0.76 -0.21 0.00 0.00 0.00 0.00 175.76 174.82 3ekc s ARG 81 N 0.03 3.19 -0.06 0.00 3.52 -0.05 -0.59 118.95 125.00 3ekc s ARG 81 Ca -0.07 -0.74 0.04 0.00 -0.13 0.00 0.00 55.73 54.84 3ekc s ARG 81 Cb -0.14 -2.73 0.00 0.00 -1.56 0.00 0.00 34.95 30.52 3ekc s ARG 81 CO 0.04 -0.14 -0.18 0.08 -0.81 0.00 0.00 175.30 174.29 3ekc s VAL 82 N 1.21 1.55 -0.06 7.11 1.01 0.10 -0.78 120.40 130.54 3ekc s VAL 82 Ca 0.02 -0.76 0.05 0.00 0.00 0.00 0.00 61.98 61.29 3ekc s VAL 82 Cb -0.14 -1.35 -0.01 0.00 0.00 0.00 0.00 36.38 34.89 3ekc s VAL 82 CO -0.06 0.45 -0.21 0.20 0.00 0.00 0.00 175.10 175.48 3ekc s ASN 83 N 0.21 2.64 0.13 3.32 0.01 -0.00 -0.02 114.94 121.22 3ekc s ASN 83 Ca -0.09 -0.44 -0.17 0.00 -0.71 0.00 0.00 52.86 51.45 3ekc s ASN 83 Cb -0.14 -0.79 0.04 0.00 0.41 0.00 0.00 41.25 40.77 3ekc s ASN 83 CO 0.04 0.19 0.42 -2.28 -1.51 0.00 0.00 177.10 173.96 3ekc s HIS 84 N 0.00 -0.23 0.53 2.20 5.65 -1.26 -1.63 115.29 120.55 3ekc s HIS 84 Ca -0.06 -0.08 0.20 0.00 0.25 0.00 0.00 55.06 55.38 3ekc s HIS 84 Cb -0.13 0.29 1.37 0.00 -1.18 0.00 0.00 32.58 32.92 3ekc s HIS 84 CO 0.04 -0.71 2.12 -0.24 -0.65 0.00 0.00 174.74 175.29 3ekc h VAL 85 N 2.33 0.87 0.00 0.89 3.04 -1.94 -1.26 116.25 120.18 3ekc h VAL 85 Ca -0.34 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.35 3ekc h VAL 85 Cb 1.26 0.93 0.00 0.00 -2.01 0.00 0.00 31.29 31.48 3ekc h VAL 85 CO 0.46 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.37 3ekc n THR 86 N -4.40 0.14 -3.99 3.17 -2.24 -1.26 -4.70 114.28 100.99 3ekc n THR 86 Ca -0.00 0.04 -0.34 0.00 -2.27 0.00 0.00 64.05 61.47 3ekc n THR 86 Cb 0.21 -0.60 -0.15 0.00 -2.10 0.00 0.00 70.33 67.70 3ekc n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3ekc s LEU 87 N -2.60 2.64 0.33 3.22 1.43 -0.48 -4.97 118.68 118.25 3ekc s LEU 87 Ca 0.24 -0.55 0.14 0.00 -1.03 0.00 0.00 54.13 52.93 3ekc s LEU 87 Cb 0.18 -1.63 0.56 0.00 0.03 0.00 0.00 46.19 45.33 3ekc s LEU 87 CO 0.41 -0.03 1.70 0.77 0.23 0.00 0.00 176.35 179.44 3ekc h SER 88 N 8.03 0.00 -4.01 2.29 4.64 -1.84 -3.43 113.55 119.24 3ekc h SER 88 Ca -0.42 0.00 -0.48 0.00 -0.47 0.00 0.00 61.79 60.42 3ekc h SER 88 Cb 1.15 0.00 -0.20 0.00 -0.31 0.00 0.00 62.40 63.04 3ekc h SER 88 CO 0.61 0.48 -0.79 -1.10 -0.87 0.00 0.00 176.83 175.17 3ekc s GLN 89 N -3.73 1.09 0.22 4.77 -1.52 -1.26 -5.12 119.66 114.11 3ekc s GLN 89 Ca -0.01 -1.22 -0.31 0.00 -1.95 0.00 0.00 55.36 51.87 3ekc s GLN 89 Cb 0.12 -1.13 -0.15 0.00 -0.22 0.00 0.00 33.01 31.64 3ekc s GLN 89 CO 0.73 0.24 1.14 -2.30 -0.25 0.00 0.00 175.29 174.84 3ekc n PRO 90 N 0.72 1.34 -3.48 2.91 -0.02 -1.26 -4.91 135.00 130.31 3ekc n PRO 90 Ca -0.17 0.48 -0.38 0.00 -2.02 0.00 0.00 63.50 61.41 3ekc n PRO 90 Cb 0.56 -1.95 -0.09 0.00 -0.02 0.00 0.00 33.50 32.00 3ekc n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3ekc s LYS 91 N -0.80 4.08 -0.18 -0.52 2.20 0.97 -4.91 119.74 120.58 3ekc s LYS 91 Ca 0.67 -0.01 -0.03 0.00 -0.36 0.00 0.00 55.97 56.25 3ekc s LYS 91 Cb -0.77 -3.58 -0.01 0.00 -1.51 0.00 0.00 37.83 31.96 3ekc s LYS 91 CO 0.55 -0.10 -0.08 0.42 -0.36 0.00 0.00 175.35 175.78 3ekc s ILE 92 N 1.51 3.28 -0.20 5.43 1.01 -1.26 -0.73 121.20 130.24 3ekc s ILE 92 Ca 0.14 -0.55 -0.02 0.00 0.00 0.00 0.00 60.65 60.22 3ekc s ILE 92 Cb -0.15 -2.45 0.00 0.00 0.01 0.00 0.00 42.46 39.87 3ekc s ILE 92 CO 0.08 0.47 -0.10 -0.69 0.00 0.00 0.00 174.94 174.69 3ekc s VAL 93 N 1.00 2.90 0.41 2.92 1.01 0.25 -4.97 120.40 123.92 3ekc s VAL 93 Ca -0.00 -0.66 -0.23 0.00 0.00 0.00 0.00 61.98 61.09 3ekc s VAL 93 Cb -0.15 -2.29 -0.09 0.00 0.00 0.00 0.00 36.38 33.85 3ekc s VAL 93 CO -0.00 0.47 1.03 -0.54 0.00 0.00 0.00 175.10 176.06 3ekc s LYS 94 N 1.37 4.15 0.05 2.72 1.02 -1.26 -0.81 119.74 126.98 3ekc s LYS 94 Ca 0.05 1.45 -0.30 0.00 0.02 0.00 0.00 55.97 57.19 3ekc s LYS 94 Cb -0.14 -2.48 -0.05 0.00 -0.52 0.00 0.00 37.83 34.65 3ekc s LYS 94 CO -0.06 -0.14 1.04 -0.46 -0.92 0.00 0.00 175.35 174.81 3ekc s TRP 95 N -1.73 3.62 -0.28 3.18 -0.00 -0.12 -4.84 118.94 118.77 3ekc s TRP 95 Ca 0.59 1.61 -0.19 0.00 -0.00 0.00 0.00 56.10 58.11 3ekc s TRP 95 Cb -0.20 -3.20 -0.02 0.00 -0.00 0.00 0.00 33.47 30.05 3ekc s TRP 95 CO 0.25 -0.35 0.56 0.34 -0.00 0.00 0.00 176.95 177.75 3ekc s ASP 96 N 0.74 6.46 0.00 5.86 -1.08 -1.26 -4.79 116.67 122.61 3ekc s ASP 96 Ca 0.53 0.49 0.13 0.00 -0.52 0.00 0.00 52.55 53.18 3ekc s ASP 96 Cb -0.24 -2.30 0.63 0.00 -1.46 0.00 0.00 42.92 39.54 3ekc s ASP 96 CO 0.29 -0.36 1.36 -2.11 0.52 0.00 0.00 175.17 174.88 3ekc n ARG 97 N 5.66 0.13 0.00 4.34 1.85 -1.26 -0.69 116.66 126.69 3ekc n ARG 97 Ca -0.03 0.20 0.12 0.00 -1.00 0.00 0.00 57.85 57.14 3ekc n ARG 97 Cb 0.49 -1.50 0.16 0.00 -1.05 0.00 0.00 32.46 30.56 3ekc n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3ekc n ASP 98 N -1.35 1.10 -0.48 2.89 8.00 -1.26 -5.08 116.55 120.38 3ekc n ASP 98 Ca 0.05 -0.88 0.06 0.00 0.71 0.00 0.00 54.79 54.73 3ekc n ASP 98 Cb 0.12 0.42 0.05 0.00 -0.02 0.00 0.00 41.12 41.68 3ekc n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04