#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wkc s THR 1 N 0.00 0.87 -0.17 2.61 2.01 -1.26 -5.12 115.64 114.59 2wkc s THR 1 Ca 0.00 -0.39 -0.05 0.00 0.31 0.00 0.00 61.69 61.56 2wkc s THR 1 Cb 0.00 -1.05 -0.03 0.00 0.01 0.00 0.00 72.50 71.43 2wkc s THR 1 CO 0.00 0.17 -0.00 -0.63 -0.69 0.00 0.00 174.62 173.47 2wkc s ILE 2 N 1.75 4.19 -0.14 1.82 -1.09 -1.26 -4.14 121.20 122.32 2wkc s ILE 2 Ca 0.02 -0.25 0.00 0.00 -2.23 0.00 0.00 60.65 58.20 2wkc s ILE 2 Cb -0.14 -2.86 -0.01 0.00 -1.58 0.00 0.00 42.46 37.87 2wkc s ILE 2 CO -0.07 0.48 -0.15 -0.63 -1.23 0.00 0.00 174.94 173.33 2wkc s ILE 3 N 0.41 2.76 -0.20 2.92 1.01 -0.30 -4.94 121.20 122.86 2wkc s ILE 3 Ca -0.01 -0.75 -0.01 0.00 0.00 0.00 0.00 60.65 59.87 2wkc s ILE 3 Cb -0.14 -2.15 0.01 0.00 0.01 0.00 0.00 42.46 40.19 2wkc s ILE 3 CO 0.02 0.52 -0.12 -0.89 0.00 0.00 0.00 174.94 174.47 2wkc s THR 4 N 0.60 2.73 -0.06 2.92 2.01 -1.26 -1.68 115.64 120.90 2wkc s THR 4 Ca -0.09 -0.72 0.03 0.00 0.31 0.00 0.00 61.69 61.23 2wkc s THR 4 Cb -0.16 -2.20 0.01 0.00 0.01 0.00 0.00 72.50 70.16 2wkc s THR 4 CO 0.03 0.48 -0.15 -0.69 -0.69 0.00 0.00 174.62 173.60 2wkc s VAL 5 N 1.35 1.32 -0.17 3.82 1.01 -0.04 -5.00 120.40 122.68 2wkc s VAL 5 Ca 0.05 -0.61 -0.04 0.00 0.00 0.00 0.00 61.98 61.38 2wkc s VAL 5 Cb -0.14 -1.17 -0.02 0.00 0.00 0.00 0.00 36.38 35.05 2wkc s VAL 5 CO -0.08 0.39 -0.04 -0.89 0.00 0.00 0.00 175.10 174.49 2wkc s THR 6 N 0.41 3.77 0.16 3.92 2.01 -1.26 -1.09 115.64 123.56 2wkc s THR 6 Ca -0.11 -0.39 -0.12 0.00 0.31 0.00 0.00 61.69 61.37 2wkc s THR 6 Cb -0.14 -2.67 0.01 0.00 0.01 0.00 0.00 72.50 69.71 2wkc s THR 6 CO 0.04 0.47 0.36 0.00 -0.69 0.00 0.00 174.62 174.80 2wkc s ALA 7 N 0.66 -0.43 -0.10 7.40 0.00 -0.67 -5.01 121.76 123.61 2wkc s ALA 7 Ca -0.02 -0.54 -0.12 0.00 0.00 0.00 0.00 51.96 51.28 2wkc s ALA 7 Cb -0.14 0.79 -0.05 0.00 0.00 0.00 0.00 23.12 23.71 2wkc s ALA 7 CO 0.02 -0.68 0.28 -1.14 0.00 0.00 0.00 175.76 174.24 2wkc s GLN 8 N -3.90 3.89 -1.29 0.00 0.74 -1.26 -0.89 119.66 116.94 2wkc s GLN 8 Ca 0.11 0.12 -0.17 0.00 0.05 0.00 0.00 55.36 55.47 2wkc s GLN 8 Cb 0.02 -3.29 0.08 0.00 1.10 0.00 0.00 33.01 30.93 2wkc s GLN 8 CO -0.04 0.56 1.72 0.00 -0.55 0.00 0.00 175.29 176.97 2wkc n ALA 9 N 2.50 3.68 -2.03 1.58 0.00 0.04 -4.92 120.51 121.37 2wkc n ALA 9 Ca -0.15 -3.91 -0.23 0.00 0.00 0.00 0.00 53.44 49.15 2wkc n ALA 9 Cb 0.53 -3.52 0.04 0.00 0.00 0.00 0.00 19.45 16.50 2wkc n ALA 9 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.50 176.70 2wkc s ASN 10 N 3.97 5.27 0.56 0.00 0.01 -1.26 -0.47 114.94 123.02 2wkc s ASN 10 Ca 0.52 0.23 0.33 0.00 -0.71 0.00 0.00 52.86 53.22 2wkc s ASN 10 Cb 0.03 -1.12 1.65 0.00 0.41 0.00 0.00 41.25 42.23 2wkc s ASN 10 CO 0.06 -1.19 2.12 -0.08 -1.51 0.00 0.00 177.10 176.50 2wkc h GLU 11 N -0.08 0.00 0.00 -0.60 4.57 -1.94 -2.71 114.58 113.83 2wkc h GLU 11 Ca -0.44 0.00 -0.15 0.00 -1.18 0.00 0.00 59.36 57.60 2wkc h GLU 11 Cb 1.29 0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 29.86 2wkc h GLU 11 CO 0.56 0.07 -0.71 1.57 -1.18 0.00 0.00 179.01 179.32 2wkc h LYS 12 N 0.00 0.00 -0.06 1.92 2.10 -1.97 -3.32 116.57 115.24 2wkc h LYS 12 Ca -0.00 0.00 -0.01 0.00 -2.00 0.00 0.00 60.65 58.64 2wkc h LYS 12 Cb 0.31 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.63 2wkc h LYS 12 CO 0.01 0.71 -0.07 0.27 -2.00 0.00 0.00 179.45 178.36 2wkc n ASN 13 N -3.57 2.51 -3.76 7.07 6.94 -1.13 -5.00 115.26 118.33 2wkc n ASN 13 Ca -0.00 -3.23 -0.15 0.00 -0.02 0.00 0.00 54.58 51.18 2wkc n ASN 13 Cb 0.72 -0.47 -0.16 0.00 -2.36 0.00 0.00 39.78 37.51 2wkc n ASN 13 CO 0.00 0.00 0.00 -0.89 -1.03 0.00 0.00 177.26 175.34 2wkc s THR 14 N -2.94 -0.07 0.14 5.53 2.01 -1.04 -1.04 115.64 118.24 2wkc s THR 14 Ca 0.35 0.23 0.07 0.00 0.31 0.00 0.00 61.69 62.65 2wkc s THR 14 Cb 0.31 -0.12 -0.04 0.00 0.01 0.00 0.00 72.50 72.66 2wkc s THR 14 CO 0.02 0.10 -0.15 0.00 -0.69 0.00 0.00 174.62 173.90 2wkc s ARG 15 N 1.21 1.10 -0.16 4.92 1.70 -0.88 -4.76 118.95 122.08 2wkc s ARG 15 Ca -0.08 -1.30 -0.07 0.00 -0.47 0.00 0.00 55.73 53.81 2wkc s ARG 15 Cb -0.13 -1.02 -0.04 0.00 -0.57 0.00 0.00 34.95 33.20 2wkc s ARG 15 CO -0.04 0.20 0.09 0.99 -1.08 0.00 0.00 175.30 175.46 2wkc s THR 16 N -2.18 5.10 0.06 4.99 2.01 -1.26 -0.94 115.64 123.42 2wkc s THR 16 Ca 0.11 0.07 0.04 0.00 0.31 0.00 0.00 61.69 62.22 2wkc s THR 16 Cb -0.05 -3.27 -0.03 0.00 0.01 0.00 0.00 72.50 69.17 2wkc s THR 16 CO 0.04 0.52 -0.12 0.68 -0.69 0.00 0.00 174.62 175.05 2wkc s VAL 17 N -0.16 0.91 -0.13 3.82 -7.23 -0.50 -4.97 120.40 112.13 2wkc s VAL 17 Ca 0.09 -1.23 -0.29 0.00 -1.81 0.00 0.00 61.98 58.73 2wkc s VAL 17 Cb -0.12 -0.91 -0.01 0.00 0.56 0.00 0.00 36.38 35.90 2wkc s VAL 17 CO 0.01 -0.29 1.04 -0.44 -0.31 0.00 0.00 175.10 175.11 2wkc s SER 18 N -1.70 7.18 0.48 4.85 0.01 -1.26 -1.54 113.70 121.72 2wkc s SER 18 Ca -0.05 1.53 0.04 0.00 1.31 0.00 0.00 55.95 58.78 2wkc s SER 18 Cb -0.10 -2.55 0.04 0.00 0.21 0.00 0.00 66.02 63.62 2wkc s SER 18 CO 0.02 -0.53 0.35 1.07 0.41 0.00 0.00 173.24 174.55 2wkc n THR 19 N 4.79 0.00 -0.34 1.44 5.66 -0.63 -4.97 114.28 120.23 2wkc n THR 19 Ca 0.10 -1.93 0.08 0.00 -3.05 0.00 0.00 64.05 59.25 2wkc n THR 19 Cb 0.48 -0.06 0.24 0.00 -1.55 0.00 0.00 70.33 69.43 2wkc n THR 19 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 2wkc h ALA 20 N 0.70 1.46 -2.53 1.79 0.00 -2.02 -3.29 119.26 115.37 2wkc h ALA 20 Ca -0.31 0.04 -0.60 0.00 0.00 0.00 0.00 54.91 54.05 2wkc h ALA 20 Cb 1.12 -0.15 -0.40 0.00 0.00 0.00 0.00 17.79 18.36 2wkc h ALA 20 CO 0.49 0.11 -0.77 1.63 0.00 0.00 0.00 179.25 180.71 2wkc n LYS 21 N -4.70 1.38 0.00 0.00 5.02 -1.26 -5.11 118.16 113.48 2wkc n LYS 21 Ca 0.19 -3.99 0.00 0.00 -2.02 0.00 0.00 58.31 52.49 2wkc n LYS 21 Cb 0.40 -1.95 0.00 0.00 -0.02 0.00 0.00 35.03 33.45 2wkc n LYS 21 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 2wkc n GLY 22 N 1.86 0.28 3.72 0.72 0.00 -1.24 -4.93 105.19 105.60 2wkc n GLY 22 Ca 0.25 -1.97 -0.42 0.00 0.00 0.00 0.00 46.02 43.88 2wkc n GLY 22 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2wkc s ASP 23 N -0.60 7.04 0.04 1.61 1.11 -1.26 -1.60 116.67 123.01 2wkc s ASP 23 Ca 0.00 2.09 0.03 0.00 0.18 0.00 0.00 52.55 54.85 2wkc s ASP 23 Cb 0.00 -2.58 -0.02 0.00 1.07 0.00 0.00 42.92 41.39 2wkc s ASP 23 CO 0.00 -0.49 -0.10 -0.54 1.18 0.00 0.00 175.17 175.22 2wkc s LYS 24 N 0.92 0.64 0.08 8.23 1.02 -0.59 -4.95 119.74 125.09 2wkc s LYS 24 Ca 0.59 -0.69 -0.19 0.00 0.02 0.00 0.00 55.97 55.69 2wkc s LYS 24 Cb -0.31 -0.53 -0.07 0.00 -0.52 0.00 0.00 37.83 36.41 2wkc s LYS 24 CO 0.30 0.12 0.57 0.15 -0.92 0.00 0.00 175.35 175.57 2wkc s LYS 25 N -1.28 4.20 -0.04 1.68 1.02 -1.26 -1.41 119.74 122.65 2wkc s LYS 25 Ca -0.04 0.73 0.06 0.00 0.02 0.00 0.00 55.97 56.74 2wkc s LYS 25 Cb -0.08 -3.23 -0.02 0.00 -0.52 0.00 0.00 37.83 33.98 2wkc s LYS 25 CO 0.01 0.63 -0.23 0.42 -0.92 0.00 0.00 175.35 175.26 2wkc s ILE 26 N -1.12 2.26 -0.04 2.17 1.01 -0.12 -1.10 121.20 124.26 2wkc s ILE 26 Ca 0.29 -1.01 0.02 0.00 0.00 0.00 0.00 60.65 59.96 2wkc s ILE 26 Cb -0.19 -1.82 -0.03 0.00 0.01 0.00 0.00 42.46 40.42 2wkc s ILE 26 CO 0.19 0.58 -0.09 -0.51 0.00 0.00 0.00 174.94 175.10 2wkc s ILE 27 N -0.42 3.49 -0.21 2.92 2.07 -0.21 -2.07 121.20 126.77 2wkc s ILE 27 Ca 0.04 -0.63 -0.08 0.00 -1.41 0.00 0.00 60.65 58.57 2wkc s ILE 27 Cb -0.12 -2.43 -0.04 0.00 0.13 0.00 0.00 42.46 40.00 2wkc s ILE 27 CO 0.01 0.54 0.09 -0.55 -1.91 0.00 0.00 174.94 173.13 2wkc s SER 28 N -0.94 5.67 -0.00 4.50 0.15 -0.20 -2.30 113.70 120.57 2wkc s SER 28 Ca 0.13 0.03 0.04 0.00 0.70 0.00 0.00 55.95 56.85 2wkc s SER 28 Cb -0.11 -1.99 -0.01 0.00 -1.71 0.00 0.00 66.02 62.19 2wkc s SER 28 CO 0.03 0.10 -0.12 0.68 1.20 0.00 0.00 173.24 175.13 2wkc s VAL 29 N 0.80 0.97 0.35 4.45 -7.23 -0.60 -4.89 120.40 114.25 2wkc s VAL 29 Ca 0.05 -0.60 -0.27 0.00 -1.81 0.00 0.00 61.98 59.35 2wkc s VAL 29 Cb -0.13 -0.82 -0.09 0.00 0.56 0.00 0.00 36.38 35.89 2wkc s VAL 29 CO 0.02 0.22 1.18 -2.16 -0.31 0.00 0.00 175.10 174.05 2wkc s PRO 30 N -0.43 4.28 0.00 4.82 0.04 -1.26 -1.09 135.00 141.35 2wkc s PRO 30 Ca 0.04 1.90 0.20 0.00 0.04 0.00 0.00 61.00 63.18 2wkc s PRO 30 Cb -0.05 -2.89 -0.19 0.00 0.04 0.00 0.00 34.50 31.41 2wkc s PRO 30 CO -0.00 -0.15 0.88 1.28 0.04 0.00 0.00 177.00 179.05 2wkc n LEU 31 N 0.52 1.09 0.00 -3.56 4.77 -0.76 -4.89 117.00 114.17 2wkc n LEU 31 Ca 0.02 -0.54 -0.06 0.00 -0.03 0.00 0.00 56.01 55.40 2wkc n LEU 31 Cb 0.45 0.00 0.02 0.00 -2.33 0.00 0.00 43.42 41.57 2wkc n LEU 31 CO 0.53 0.25 0.61 2.22 -1.33 0.00 0.00 177.39 179.68 2wkc n PHE 32 N -1.27 -1.88 -4.41 -1.77 1.16 -1.26 -5.05 117.46 102.98 2wkc n PHE 32 Ca 0.04 -1.52 -0.24 0.00 -1.87 0.00 0.00 57.45 53.87 2wkc n PHE 32 Cb 0.33 0.75 -0.09 0.00 -1.61 0.00 0.00 39.48 38.86 2wkc n PHE 32 CO 0.00 0.00 0.00 -1.21 -1.87 0.00 0.00 176.76 173.68 2wkc s GLU 33 N -2.07 1.90 0.33 3.97 2.02 -1.26 -4.90 118.70 118.68 2wkc s GLU 33 Ca 0.18 -1.67 0.10 0.00 0.02 0.00 0.00 54.97 53.60 2wkc s GLU 33 Cb -0.04 -1.90 -0.06 0.00 0.10 0.00 0.00 34.13 32.23 2wkc s GLU 33 CO 0.09 0.32 -0.10 -1.59 0.02 0.00 0.00 175.26 173.99 2wkc s LYS 34 N -3.58 1.83 0.00 1.61 -2.85 -1.26 -5.10 119.74 110.40 2wkc s LYS 34 Ca 0.31 -1.85 0.00 0.00 -1.00 0.00 0.00 55.97 53.42 2wkc s LYS 34 Cb -0.05 -1.77 0.00 0.00 -2.06 0.00 0.00 37.83 33.96 2wkc s LYS 34 CO 0.17 0.19 0.49 0.39 0.10 0.00 0.00 175.35 176.69 2wkc n GLU 35 N -0.77 0.00 0.00 1.78 1.02 -1.26 -5.17 120.64 116.24 2wkc n GLU 35 Ca -0.05 0.27 0.00 0.00 -0.02 0.00 0.00 57.16 57.36 2wkc n GLU 35 Cb 0.62 -1.08 0.00 0.00 -0.02 0.00 0.00 31.44 30.96 2wkc n GLU 35 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 2wkc n SER 38 N -1.30 0.00 -1.43 1.62 2.88 -1.26 -5.07 113.62 109.07 2wkc n SER 38 Ca 0.00 0.00 -0.10 0.00 -1.33 0.00 0.00 58.87 57.44 2wkc n SER 38 Cb 0.00 0.00 0.18 0.00 -0.75 0.00 0.00 64.21 63.64 2wkc n SER 38 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 2wkc n ASN 39 N 0.00 2.98 -4.87 -3.46 5.15 -1.26 -5.02 115.26 108.77 2wkc n ASN 39 Ca 0.00 -3.77 -0.32 0.00 -0.60 0.00 0.00 54.58 49.89 2wkc n ASN 39 Cb 0.00 -0.67 -0.05 0.00 -0.53 0.00 0.00 39.78 38.53 2wkc n ASN 39 CO 0.00 0.00 0.00 0.68 1.40 0.00 0.00 177.26 179.34 2wkc s VAL 40 N -3.40 4.95 -0.25 3.44 -7.23 -1.26 -5.06 120.40 111.60 2wkc s VAL 40 Ca 0.48 0.44 -0.21 0.00 -1.81 0.00 0.00 61.98 60.88 2wkc s VAL 40 Cb 0.42 -3.62 -0.02 0.00 0.56 0.00 0.00 36.38 33.72 2wkc s VAL 40 CO 0.01 -0.04 0.65 -0.75 -0.31 0.00 0.00 175.10 174.66 2wkc s LYS 41 N -2.74 4.12 0.11 4.82 2.20 -1.26 -5.05 119.74 121.95 2wkc s LYS 41 Ca 0.46 0.59 -0.29 0.00 -0.36 0.00 0.00 55.97 56.37 2wkc s LYS 41 Cb -0.12 -3.64 -0.06 0.00 -1.51 0.00 0.00 37.83 32.50 2wkc s LYS 41 CO 0.21 -0.41 0.92 0.08 -0.36 0.00 0.00 175.35 175.79 2wkc s VAL 42 N 2.49 4.50 0.01 4.02 1.01 -1.26 -5.05 120.40 126.12 2wkc s VAL 42 Ca 0.27 1.98 -0.20 0.00 0.00 0.00 0.00 61.98 64.03 2wkc s VAL 42 Cb -0.15 -4.28 -0.06 0.00 0.00 0.00 0.00 36.38 31.89 2wkc s VAL 42 CO 0.08 0.35 0.57 0.00 0.00 0.00 0.00 175.10 176.11 2wkc s ALA 43 N -0.16 3.52 -0.10 5.51 0.00 -1.26 -5.02 121.76 124.26 2wkc s ALA 43 Ca 0.44 0.01 0.02 0.00 0.00 0.00 0.00 51.96 52.43 2wkc s ALA 43 Cb -0.23 -2.70 -0.02 0.00 0.00 0.00 0.00 23.12 20.18 2wkc s ALA 43 CO 0.29 0.23 -0.16 0.71 0.00 0.00 0.00 175.76 176.82 2wkc s TYR 44 N -0.41 2.71 0.08 0.00 2.02 -1.26 -1.82 117.35 118.67 2wkc s TYR 44 Ca 0.30 -0.58 0.01 0.00 -0.37 0.00 0.00 57.07 56.43 2wkc s TYR 44 Cb -0.18 -1.75 -0.04 0.00 -0.40 0.00 0.00 41.96 39.59 2wkc s TYR 44 CO 0.17 -0.14 0.17 0.20 -1.57 0.00 0.00 175.55 174.38 2wkc s GLY 45 N 0.03 2.09 0.02 0.71 0.00 -0.25 -4.36 107.32 105.57 2wkc s GLY 45 Ca -0.06 -0.92 0.03 0.00 0.00 0.00 0.00 44.72 43.77 2wkc s GLY 45 CO 0.05 -0.90 -0.05 -0.56 0.00 0.00 0.00 173.10 171.63 2wkc s SER 46 N -2.53 4.73 -0.15 1.64 0.01 0.12 -1.56 113.70 115.96 2wkc s SER 46 Ca 0.33 -0.15 -0.12 0.00 1.31 0.00 0.00 55.95 57.32 2wkc s SER 46 Cb -0.13 -1.11 0.04 0.00 0.21 0.00 0.00 66.02 65.03 2wkc s SER 46 CO 0.26 0.26 0.40 0.00 0.41 0.00 0.00 173.24 174.57 2wkc s ALA 47 N -1.06 -0.99 0.50 1.44 0.00 -0.97 -0.73 121.76 119.94 2wkc s ALA 47 Ca 0.19 1.22 -0.22 0.00 0.00 0.00 0.00 51.96 53.14 2wkc s ALA 47 Cb -0.11 -0.72 -0.06 0.00 0.00 0.00 0.00 23.12 22.23 2wkc s ALA 47 CO 0.10 -0.21 1.23 -0.06 0.00 0.00 0.00 175.76 176.82 2wkc s PHE 48 N 0.53 2.64 -0.04 0.00 0.08 -1.26 -1.04 117.98 118.88 2wkc s PHE 48 Ca -0.03 1.48 0.01 0.00 0.12 0.00 0.00 56.93 58.51 2wkc s PHE 48 Cb -0.04 -3.53 -0.03 0.00 -0.57 0.00 0.00 43.02 38.84 2wkc s PHE 48 CO -0.03 -2.03 -0.04 -0.51 -0.10 0.00 0.00 175.22 172.51 2wkc s LEU 49 N -3.26 3.31 0.78 -0.37 1.43 -0.26 -4.88 118.68 115.42 2wkc s LEU 49 Ca 0.67 -0.01 -0.14 0.00 -1.03 0.00 0.00 54.13 53.62 2wkc s LEU 49 Cb -0.33 -1.80 0.07 0.00 0.03 0.00 0.00 46.19 44.16 2wkc s LEU 49 CO 0.39 0.33 1.22 -2.84 0.23 0.00 0.00 176.35 175.68 2wkc s PRO 50 N -1.09 1.81 0.40 1.29 0.02 -1.26 -4.46 135.00 131.71 2wkc s PRO 50 Ca 0.15 1.79 0.12 0.00 0.02 0.00 0.00 61.00 63.09 2wkc s PRO 50 Cb -0.11 -1.79 0.95 0.00 0.02 0.00 0.00 34.50 33.57 2wkc s PRO 50 CO 0.04 -2.10 1.93 -0.44 -0.33 0.00 0.00 177.00 176.10 2wkc h ASP 51 N -0.65 0.48 1.15 2.53 5.19 -1.98 -2.84 116.42 120.30 2wkc h ASP 51 Ca -0.47 0.02 0.00 0.00 -0.62 0.00 0.00 57.03 55.96 2wkc h ASP 51 Cb 1.30 -0.08 0.00 0.00 0.18 0.00 0.00 39.33 40.73 2wkc h ASP 51 CO 0.47 0.27 0.00 2.19 -3.12 0.00 0.00 179.24 179.05 2wkc h PHE 52 N 0.53 0.00 -2.86 4.55 -5.15 -2.04 -3.45 116.94 108.52 2wkc h PHE 52 Ca 0.36 0.00 -0.54 0.00 -0.20 0.00 0.00 57.97 57.59 2wkc h PHE 52 Cb 0.68 0.00 0.01 0.00 0.22 0.00 0.00 35.95 36.86 2wkc h PHE 52 CO -0.00 0.00 0.86 0.42 -2.00 0.00 0.00 178.31 177.59 2wkc s ILE 53 N -3.51 3.36 0.14 0.88 1.01 -1.08 -5.02 121.20 116.99 2wkc s ILE 53 Ca 0.03 0.84 0.05 0.00 0.00 0.00 0.00 60.65 61.57 2wkc s ILE 53 Cb 0.08 -3.54 -0.04 0.00 0.01 0.00 0.00 42.46 38.97 2wkc s ILE 53 CO 0.54 0.02 0.08 -1.10 0.00 0.00 0.00 174.94 174.48 2wkc s GLN 54 N 2.13 2.76 0.07 2.79 -0.21 -1.26 -5.03 119.66 120.91 2wkc s GLN 54 Ca 0.67 -0.87 -0.31 0.00 0.02 0.00 0.00 55.36 54.87 2wkc s GLN 54 Cb -0.36 -2.60 -0.09 0.00 1.00 0.00 0.00 33.01 30.97 2wkc s GLN 54 CO 0.29 0.50 1.72 -0.51 -2.12 0.00 0.00 175.29 175.17 2wkc s LEU 55 N -2.84 4.38 0.00 2.90 1.43 -1.26 -1.30 118.68 121.99 2wkc s LEU 55 Ca 0.29 2.55 0.00 0.00 -1.03 0.00 0.00 54.13 55.94 2wkc s LEU 55 Cb -0.11 -3.56 0.00 0.00 0.03 0.00 0.00 46.19 42.56 2wkc s LEU 55 CO 0.22 -0.93 0.00 0.61 0.23 0.00 0.00 176.35 176.48 2wkc n GLY 56 N 4.10 1.24 3.76 -3.19 0.00 0.38 -4.99 105.19 106.50 2wkc n GLY 56 Ca 0.17 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.80 2wkc n GLY 56 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2wkc s ASP 57 N -0.67 5.78 -0.22 1.61 1.11 -0.42 -4.70 116.67 119.17 2wkc s ASP 57 Ca 0.00 2.71 -0.09 0.00 0.18 0.00 0.00 52.55 55.35 2wkc s ASP 57 Cb 0.00 -2.64 -0.04 0.00 1.07 0.00 0.00 42.92 41.31 2wkc s ASP 57 CO 0.00 -1.22 0.10 -0.89 1.18 0.00 0.00 175.17 174.35 2wkc s THR 58 N -1.30 4.92 0.19 -1.27 2.01 -1.26 -0.78 115.64 118.14 2wkc s THR 58 Ca 0.64 0.02 0.11 0.00 0.31 0.00 0.00 61.69 62.78 2wkc s THR 58 Cb -0.39 -3.27 -0.04 0.00 0.01 0.00 0.00 72.50 68.81 2wkc s THR 58 CO 0.48 0.38 -0.24 0.68 -0.69 0.00 0.00 174.62 175.24 2wkc s VAL 59 N 0.94 2.29 -0.20 3.82 -7.23 -0.07 0.38 120.40 120.33 2wkc s VAL 59 Ca 0.05 -2.01 -0.07 0.00 -1.81 0.00 0.00 61.98 58.15 2wkc s VAL 59 Cb -0.14 -2.09 -0.03 0.00 0.56 0.00 0.00 36.38 34.68 2wkc s VAL 59 CO 0.03 -0.13 0.05 -0.89 -0.31 0.00 0.00 175.10 173.85 2wkc s THR 60 N -1.69 4.40 -0.13 5.32 2.01 0.29 -1.67 115.64 124.17 2wkc s THR 60 Ca 0.20 -0.16 -0.02 0.00 0.31 0.00 0.00 61.69 62.02 2wkc s THR 60 Cb -0.08 -3.00 -0.02 0.00 0.01 0.00 0.00 72.50 69.41 2wkc s THR 60 CO 0.09 0.42 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.67 2wkc s VAL 61 N 0.89 3.52 -0.10 3.82 1.01 -0.25 -1.72 120.40 127.57 2wkc s VAL 61 Ca 0.03 -0.50 -0.05 0.00 0.00 0.00 0.00 61.98 61.45 2wkc s VAL 61 Cb -0.14 -2.50 0.04 0.00 0.00 0.00 0.00 36.38 33.78 2wkc s VAL 61 CO 0.02 0.52 0.23 -0.55 0.00 0.00 0.00 175.10 175.33 2wkc s SER 62 N 0.22 -0.25 0.00 3.32 0.15 -0.33 -0.87 113.70 115.94 2wkc s SER 62 Ca -0.05 0.49 0.00 0.00 0.70 0.00 0.00 55.95 57.09 2wkc s SER 62 Cb -0.14 0.39 0.00 0.00 -1.71 0.00 0.00 66.02 64.56 2wkc s SER 62 CO 0.04 -0.15 0.00 0.61 1.20 0.00 0.00 173.24 174.93 2wkc n GLY 63 N 4.09 -0.90 3.77 9.45 0.00 -0.68 -0.89 105.19 120.03 2wkc n GLY 63 Ca -0.24 -1.34 -0.40 0.00 0.00 0.00 0.00 46.02 44.04 2wkc n GLY 63 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2wkc s ARG 64 N -2.00 4.36 -0.19 1.61 0.52 -1.26 -1.14 118.95 120.84 2wkc s ARG 64 Ca 0.00 2.06 -0.03 0.00 -0.52 0.00 0.00 55.73 57.25 2wkc s ARG 64 Cb 0.00 -3.02 -0.01 0.00 0.52 0.00 0.00 34.95 32.44 2wkc s ARG 64 CO 0.00 -0.13 -0.08 0.08 0.02 0.00 0.00 175.30 175.20 2wkc s VAL 65 N -1.19 3.25 -0.11 3.52 1.01 -1.26 -1.75 120.40 123.87 2wkc s VAL 65 Ca 0.49 -0.55 -0.01 0.00 0.00 0.00 0.00 61.98 61.91 2wkc s VAL 65 Cb -0.37 -2.44 -0.03 0.00 0.00 0.00 0.00 36.38 33.55 2wkc s VAL 65 CO 0.48 0.46 -0.06 -1.58 0.00 0.00 0.00 175.10 174.40 2wkc s GLN 66 N 1.06 3.23 -0.31 2.72 0.74 -0.32 -4.94 119.66 121.84 2wkc s GLN 66 Ca 0.00 -0.55 -0.18 0.00 0.05 0.00 0.00 55.36 54.69 2wkc s GLN 66 Cb -0.15 -2.73 -0.01 0.00 1.10 0.00 0.00 33.01 31.22 2wkc s GLN 66 CO -0.01 0.43 0.49 0.00 -0.55 0.00 0.00 175.29 175.65 2wkc s ALA 67 N -0.16 3.52 -0.03 1.58 0.00 -1.26 -1.31 121.76 124.10 2wkc s ALA 67 Ca 0.02 -0.87 -0.00 0.00 0.00 0.00 0.00 51.96 51.11 2wkc s ALA 67 Cb -0.13 -2.94 -0.04 0.00 0.00 0.00 0.00 23.12 20.02 2wkc s ALA 67 CO 0.03 -1.01 0.02 0.15 0.00 0.00 0.00 175.76 174.95 2wkc s LYS 68 N 2.32 2.93 0.17 0.00 1.02 -0.06 -4.90 119.74 121.22 2wkc s LYS 68 Ca 0.19 -0.50 -0.12 0.00 0.02 0.00 0.00 55.97 55.55 2wkc s LYS 68 Cb -0.16 -2.77 -0.07 0.00 -0.52 0.00 0.00 37.83 34.32 2wkc s LYS 68 CO 0.12 0.66 0.53 -2.00 -0.92 0.00 0.00 175.35 173.74 2wkc s GLU 69 N -1.37 3.90 0.00 1.68 2.12 -1.26 -1.81 118.70 121.96 2wkc s GLU 69 Ca 0.18 0.39 0.00 0.00 0.36 0.00 0.00 54.97 55.90 2wkc s GLU 69 Cb -0.12 -2.85 0.00 0.00 0.26 0.00 0.00 34.13 31.43 2wkc s GLU 69 CO 0.08 0.43 0.00 0.66 -0.54 0.00 0.00 175.26 175.90 2wkc n TYR 73 N 0.51 0.00 -5.12 5.30 4.01 -1.26 -4.79 117.16 115.81 2wkc n TYR 73 Ca -0.04 0.00 -0.32 0.00 -0.16 0.00 0.00 57.90 57.38 2wkc n TYR 73 Cb 0.52 -0.19 -0.16 0.00 -0.31 0.00 0.00 39.34 39.20 2wkc n TYR 73 CO 0.00 0.00 0.00 0.54 -0.46 0.00 0.00 176.86 176.94 2wkc s VAL 74 N -2.18 2.35 -0.02 -0.72 0.11 -1.25 -5.13 120.40 113.56 2wkc s VAL 74 Ca 0.00 -0.94 0.05 0.00 -2.93 0.00 0.00 61.98 58.16 2wkc s VAL 74 Cb 0.00 -1.90 -0.01 0.00 -1.53 0.00 0.00 36.38 32.94 2wkc s VAL 74 CO 0.00 0.56 -0.18 0.20 -3.33 0.00 0.00 175.10 172.35 2wkc s ASN 75 N 0.06 2.16 -0.42 3.54 0.02 -0.75 -4.94 114.94 114.61 2wkc s ASN 75 Ca -0.09 -0.34 -0.15 0.00 -1.02 0.00 0.00 52.86 51.26 2wkc s ASN 75 Cb -0.15 -0.35 0.03 0.00 0.02 0.00 0.00 41.25 40.80 2wkc s ASN 75 CO 0.06 0.21 0.33 -0.31 0.02 0.00 0.00 177.10 177.40 2wkc s TYR 76 N -0.30 3.23 -0.05 2.20 2.02 -1.26 -0.88 117.35 122.31 2wkc s TYR 76 Ca 0.04 -0.62 0.06 0.00 -0.37 0.00 0.00 57.07 56.18 2wkc s TYR 76 Cb -0.08 -2.71 -0.01 0.00 -0.40 0.00 0.00 41.96 38.75 2wkc s TYR 76 CO 0.00 -0.64 -0.24 -0.80 -1.57 0.00 0.00 175.55 172.31 2wkc s ASN 77 N 1.84 3.19 0.07 2.29 0.01 -0.43 -0.70 114.94 121.21 2wkc s ASN 77 Ca 0.06 -0.46 -0.30 0.00 -0.71 0.00 0.00 52.86 51.44 2wkc s ASN 77 Cb -0.20 -0.73 -0.05 0.00 0.41 0.00 0.00 41.25 40.68 2wkc s ASN 77 CO 0.10 0.27 1.08 -0.36 -1.51 0.00 0.00 177.10 176.68 2wkc s PHE 78 N -0.32 3.58 -0.41 2.20 0.08 0.09 -1.18 117.98 122.03 2wkc s PHE 78 Ca 0.01 1.55 -0.17 0.00 0.12 0.00 0.00 56.93 58.44 2wkc s PHE 78 Cb -0.12 -3.25 0.02 0.00 -0.57 0.00 0.00 43.02 39.09 2wkc s PHE 78 CO 0.02 -0.56 0.41 0.08 -0.10 0.00 0.00 175.22 175.08 2wkc s VAL 79 N 0.68 5.12 -0.95 -0.44 1.01 -0.71 -4.63 120.40 120.48 2wkc s VAL 79 Ca 0.53 -0.33 -0.20 0.00 0.00 0.00 0.00 61.98 61.98 2wkc s VAL 79 Cb -0.26 -4.00 0.03 0.00 0.00 0.00 0.00 36.38 32.15 2wkc s VAL 79 CO 0.30 -0.36 0.57 0.49 0.00 0.00 0.00 175.10 176.10 2wkc n PHE 80 N 5.52 -1.40 -1.80 5.22 3.72 -1.26 -4.46 117.46 122.99 2wkc n PHE 80 Ca -0.08 0.28 -0.31 0.00 -0.05 0.00 0.00 57.45 57.29 2wkc n PHE 80 Cb 0.48 -2.42 0.02 0.00 -0.94 0.00 0.00 39.48 36.62 2wkc n PHE 80 CO 0.00 0.00 0.00 -1.25 -0.05 0.00 0.00 176.76 175.46 2wkc s PRO 81 N -6.30 3.31 0.03 -1.08 0.04 -1.26 -4.97 135.00 124.77 2wkc s PRO 81 Ca 0.28 0.91 -0.30 0.00 0.04 0.00 0.00 61.00 61.93 2wkc s PRO 81 Cb -0.16 -2.04 -0.04 0.00 0.04 0.00 0.00 34.50 32.30 2wkc s PRO 81 CO 0.84 -0.80 0.99 0.99 0.04 0.00 0.00 177.00 179.05 2wkc s THR 82 N -3.00 4.72 -0.08 1.26 2.01 -0.07 -4.91 115.64 115.58 2wkc s THR 82 Ca 0.58 2.03 0.01 0.00 0.31 0.00 0.00 61.69 64.62 2wkc s THR 82 Cb -0.13 -4.30 0.02 0.00 0.01 0.00 0.00 72.50 68.10 2wkc s THR 82 CO 0.51 0.20 -0.09 -0.69 -0.69 0.00 0.00 174.62 173.86 2wkc s VAL 83 N 0.74 0.99 0.01 3.82 1.01 -1.26 -1.19 120.40 124.52 2wkc s VAL 83 Ca 0.51 -0.34 0.00 0.00 0.00 0.00 0.00 61.98 62.15 2wkc s VAL 83 Cb -0.22 -0.96 -0.01 0.00 0.00 0.00 0.00 36.38 35.19 2wkc s VAL 83 CO 0.29 0.34 -0.02 -1.83 0.00 0.00 0.00 175.10 173.88 2wkc s GLU 84 N 1.11 0.15 0.26 2.72 -1.05 -0.70 -4.98 118.70 116.21 2wkc s GLU 84 Ca -0.07 -0.19 -0.30 0.00 -0.15 0.00 0.00 54.97 54.27 2wkc s GLU 84 Cb -0.14 -0.05 -0.09 0.00 -0.44 0.00 0.00 34.13 33.41 2wkc s GLU 84 CO -0.01 0.01 1.08 0.21 0.95 0.00 0.00 175.26 177.50 2wkc s LYS 85 N -0.39 4.66 -0.20 -4.83 2.20 -1.26 -0.55 119.74 119.36 2wkc s LYS 85 Ca -0.04 1.76 -0.09 0.00 -0.36 0.00 0.00 55.97 57.24 2wkc s LYS 85 Cb -0.03 -3.21 -0.05 0.00 -1.51 0.00 0.00 37.83 33.04 2wkc s LYS 85 CO -0.00 0.23 0.12 0.08 -0.36 0.00 0.00 175.35 175.42 2wkc s VAL 86 N -1.07 5.22 -0.26 4.02 1.01 0.16 -4.88 120.40 124.60 2wkc s VAL 86 Ca 0.45 0.12 -0.23 0.00 0.00 0.00 0.00 61.98 62.32 2wkc s VAL 86 Cb -0.31 -3.39 -0.01 0.00 0.00 0.00 0.00 36.38 32.68 2wkc s VAL 86 CO 0.39 0.43 0.76 -0.36 0.00 0.00 0.00 175.10 176.32 2wkc s PHE 87 N 0.52 3.28 -0.06 5.22 0.08 -1.26 -4.42 117.98 121.33 2wkc s PHE 87 Ca 0.07 0.98 0.02 0.00 0.12 0.00 0.00 56.93 58.11 2wkc s PHE 87 Cb -0.12 -3.02 0.02 0.00 -0.57 0.00 0.00 43.02 39.33 2wkc s PHE 87 CO -0.00 -0.41 -0.09 0.42 -0.10 0.00 0.00 175.22 175.04 2wkc s ILE 88 N 2.76 0.88 0.49 0.64 1.01 -1.26 -5.15 121.20 120.58 2wkc s ILE 88 Ca 0.32 -0.32 0.04 0.00 0.00 0.00 0.00 60.65 60.69 2wkc s ILE 88 Cb -0.15 -0.85 -0.01 0.00 0.01 0.00 0.00 42.46 41.46 2wkc s ILE 88 CO 0.09 0.30 0.13 -0.89 0.00 0.00 0.00 174.94 174.57 2wkc s THR 89 N 0.86 1.56 0.10 2.92 2.01 -1.26 -5.13 115.64 116.70 2wkc s THR 89 Ca -0.11 -1.83 -0.20 0.00 0.31 0.00 0.00 61.69 59.86 2wkc s THR 89 Cb -0.15 -2.39 -0.07 0.00 0.01 0.00 0.00 72.50 69.91 2wkc s THR 89 CO 0.01 0.00 0.60 0.20 -0.69 0.00 0.00 174.62 174.75 2wkc s ASN 90 N -3.96 7.09 0.63 3.53 0.01 -1.26 -5.08 114.94 115.90 2wkc s ASN 90 Ca 0.21 1.31 -0.14 0.00 -0.71 0.00 0.00 52.86 53.53 2wkc s ASN 90 Cb 0.02 -2.38 -0.02 0.00 0.41 0.00 0.00 41.25 39.28 2wkc s ASN 90 CO 0.12 0.24 1.06 -0.62 -1.51 0.00 0.00 177.10 176.40 2wkc s ASP 91 N -1.19 5.61 0.00 -1.22 2.15 -1.26 -4.96 116.67 115.81 2wkc s ASP 91 Ca 0.31 1.78 0.11 0.00 0.43 0.00 0.00 52.55 55.18 2wkc s ASP 91 Cb -0.20 -2.53 0.64 0.00 -0.30 0.00 0.00 42.92 40.54 2wkc s ASP 91 CO 0.20 -1.28 1.30 0.59 -0.17 0.00 0.00 175.17 175.80 2wkc n ASN 92 N -2.34 0.00 0.00 -0.34 3.02 -1.26 -5.36 115.26 108.98 2wkc n ASN 92 Ca 0.09 -1.37 0.00 0.00 -0.03 0.00 0.00 54.58 53.26 2wkc n ASN 92 Cb 0.53 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.70 2wkc n ASN 92 CO 0.00 0.00 0.00 -1.54 -2.62 0.00 0.00 177.26 173.10