#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jkn s PRO 2 N 0.00 3.93 -0.28 1.61 0.04 -1.26 -5.04 135.00 134.00 1jkn s PRO 2 Ca 0.00 1.80 0.01 0.00 0.04 0.00 0.00 61.00 62.86 1jkn s PRO 2 Cb 0.00 -2.56 0.16 0.00 0.04 0.00 0.00 34.50 32.14 1jkn s PRO 2 CO 0.00 -0.41 0.43 -1.17 0.04 0.00 0.00 177.00 175.89 1jkn s LEU 3 N -2.72 -0.88 0.00 -3.56 2.96 -1.26 -5.00 118.68 108.22 1jkn s LEU 3 Ca 0.60 -0.14 0.00 0.00 -0.22 0.00 0.00 54.13 54.37 1jkn s LEU 3 Cb -0.30 1.26 0.00 0.00 0.50 0.00 0.00 46.19 47.66 1jkn s LEU 3 CO 0.37 -0.33 0.00 0.61 -1.32 0.00 0.00 176.35 175.67 1jkn n GLY 4 N 5.37 0.53 0.00 7.98 0.00 -1.26 -4.35 105.19 113.46 1jkn n GLY 4 Ca 0.00 -0.75 0.00 0.00 0.00 0.00 0.00 46.02 45.28 1jkn n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1jkn n SER 5 N 0.00 0.00 0.00 1.61 3.41 -1.22 -4.66 113.62 112.76 1jkn n SER 5 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.61 1jkn n SER 5 Cb 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 63.95 1jkn n SER 5 CO 0.00 0.00 0.00 1.15 -0.16 0.00 0.00 175.04 176.03 1jkn n MET 6 N 0.00 1.50 -1.98 4.33 0.00 -1.20 -4.95 117.12 114.82 1jkn n MET 6 Ca 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 57.70 57.65 1jkn n MET 6 Cb 0.00 -0.49 -0.00 0.00 0.00 0.00 0.00 33.22 32.72 1jkn n MET 6 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 175.97 175.72 1jkn n ASP 7 N -0.37 -2.39 0.00 3.17 9.92 -1.26 -4.89 116.55 120.72 1jkn n ASP 7 Ca 0.00 0.01 0.00 0.00 -0.53 0.00 0.00 54.79 54.27 1jkn n ASP 7 Cb 0.00 -1.60 0.00 0.00 -0.64 0.00 0.00 41.12 38.88 1jkn n ASP 7 CO 0.00 0.00 0.00 -0.24 0.13 0.00 0.00 177.20 177.09 1jkn n SER 8 N 1.03 0.00 -4.66 -2.24 2.88 -1.26 -4.88 113.62 104.48 1jkn n SER 8 Ca -0.06 0.00 -0.43 0.00 -1.33 0.00 0.00 58.87 57.05 1jkn n SER 8 Cb 0.50 0.00 -0.02 0.00 -0.75 0.00 0.00 64.21 63.94 1jkn n SER 8 CO 0.00 0.00 0.00 -2.16 -1.23 0.00 0.00 175.04 171.65 1jkn s PRO 9 N -1.10 4.26 0.09 -1.46 0.04 -1.26 -4.84 135.00 130.73 1jkn s PRO 9 Ca 0.00 1.45 -0.00 0.00 0.04 0.00 0.00 61.00 62.49 1jkn s PRO 9 Cb 0.00 -3.67 0.02 0.00 0.04 0.00 0.00 34.50 30.89 1jkn s PRO 9 CO 0.00 -0.63 0.12 -0.35 0.04 0.00 0.00 177.00 176.18 1jkn n PRO 10 N 6.32 0.48 -3.19 0.56 -0.04 -1.26 -5.09 135.00 132.77 1jkn n PRO 10 Ca 0.12 -0.31 -0.32 0.00 -0.04 0.00 0.00 63.50 62.96 1jkn n PRO 10 Cb 0.46 -0.08 -0.05 0.00 -0.04 0.00 0.00 33.50 33.78 1jkn n PRO 10 CO 0.00 0.00 0.00 -1.21 -0.04 0.00 0.00 175.50 174.25 1jkn s GLU 11 N -2.75 3.88 0.00 0.54 8.01 -1.26 -4.09 118.70 123.04 1jkn s GLU 11 Ca 0.08 0.47 0.00 0.00 0.01 0.00 0.00 54.97 55.53 1jkn s GLU 11 Cb -0.00 -2.50 0.00 0.00 -4.31 0.00 0.00 34.13 27.31 1jkn s GLU 11 CO 0.05 0.18 0.00 0.41 0.01 0.00 0.00 175.26 175.91 1jkn n GLY 12 N -0.49 2.98 3.55 -1.39 0.00 -1.26 -4.97 105.19 103.62 1jkn n GLY 12 Ca 0.02 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.71 1jkn n GLY 12 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1jkn s TYR 13 N -2.61 2.84 0.24 1.61 1.51 -1.26 0.10 117.35 119.79 1jkn s TYR 13 Ca 0.00 -0.05 -0.06 0.00 -1.01 0.00 0.00 57.07 55.94 1jkn s TYR 13 Cb 0.00 -1.66 -0.06 0.00 -0.11 0.00 0.00 41.96 40.13 1jkn s TYR 13 CO 0.00 0.29 0.52 0.50 -1.11 0.00 0.00 175.55 175.75 1jkn s ARG 14 N -0.89 3.68 0.23 -0.62 3.52 -1.24 -4.67 118.95 118.97 1jkn s ARG 14 Ca 0.13 0.07 -0.31 0.00 -0.13 0.00 0.00 55.73 55.49 1jkn s ARG 14 Cb -0.11 -2.69 -0.11 0.00 -1.56 0.00 0.00 34.95 30.49 1jkn s ARG 14 CO 0.02 0.29 1.60 1.03 -0.81 0.00 0.00 175.30 177.43 1jkn s ARG 15 N -3.16 4.17 0.04 5.12 0.52 -1.26 -2.77 118.95 121.61 1jkn s ARG 15 Ca 0.44 2.49 -0.18 0.00 -0.52 0.00 0.00 55.73 57.97 1jkn s ARG 15 Cb -0.11 -3.08 0.03 0.00 0.52 0.00 0.00 34.95 32.31 1jkn s ARG 15 CO 0.26 -0.62 0.40 1.21 0.02 0.00 0.00 175.30 176.57 1jkn s ASN 16 N 0.81 -0.27 -0.07 0.23 3.84 -1.15 -0.79 114.94 117.54 1jkn s ASN 16 Ca 0.67 -0.01 0.03 0.00 0.21 0.00 0.00 52.86 53.76 1jkn s ASN 16 Cb -0.46 0.41 0.01 0.00 -0.55 0.00 0.00 41.25 40.66 1jkn s ASN 16 CO 0.39 -0.65 -0.16 0.68 -2.79 0.00 0.00 177.10 174.57 1jkn s VAL 17 N -2.43 1.39 0.04 -5.21 -7.23 -0.55 -2.86 120.40 103.55 1jkn s VAL 17 Ca -0.06 -0.65 0.00 0.00 -1.81 0.00 0.00 61.98 59.47 1jkn s VAL 17 Cb -0.01 -1.23 -0.04 0.00 0.56 0.00 0.00 36.38 35.66 1jkn s VAL 17 CO -0.02 0.41 0.13 -0.83 -0.31 0.00 0.00 175.10 174.48 1jkn s GLY 18 N 0.43 2.09 -0.31 2.32 0.00 -1.24 -2.03 107.32 108.57 1jkn s GLY 18 Ca -0.12 -0.89 0.03 0.00 0.00 0.00 0.00 44.72 43.73 1jkn s GLY 18 CO 0.04 -0.83 0.03 -0.42 0.00 0.00 0.00 173.10 171.92 1jkn s ILE 19 N -1.37 1.90 -0.55 0.90 1.09 0.05 -0.81 121.20 122.41 1jkn s ILE 19 Ca 0.29 -1.94 -0.22 0.00 -1.10 0.00 0.00 60.65 57.68 1jkn s ILE 19 Cb -0.12 -2.33 0.05 0.00 -1.06 0.00 0.00 42.46 39.00 1jkn s ILE 19 CO 0.21 -0.49 0.83 0.00 -0.10 0.00 0.00 174.94 175.40 1jkn s LEU 21 N 3.48 4.09 0.16 0.00 2.96 -1.26 0.17 118.68 128.29 1jkn s LEU 21 Ca 0.23 0.24 0.07 0.00 -0.22 0.00 0.00 54.13 54.45 1jkn s LEU 21 Cb -0.16 -2.38 -0.04 0.00 0.50 0.00 0.00 46.19 44.11 1jkn s LEU 21 CO 0.15 0.28 -0.15 0.00 -1.32 0.00 0.00 176.35 175.31 1jkn s MET 22 N -1.76 1.19 0.41 1.98 0.23 0.26 0.12 119.30 121.74 1jkn s MET 22 Ca 0.24 -1.42 0.08 0.00 -1.03 0.00 0.00 55.69 53.55 1jkn s MET 22 Cb -0.12 -1.04 -0.02 0.00 -1.53 0.00 0.00 34.83 32.11 1jkn s MET 22 CO 0.15 0.19 0.39 0.54 -2.03 0.00 0.00 175.02 174.25 1jkn s ASN 23 N -2.89 5.11 0.56 -1.18 4.22 -0.80 -1.75 114.94 118.21 1jkn s ASN 23 Ca 0.16 -0.71 0.26 0.00 -2.14 0.00 0.00 52.86 50.44 1jkn s ASN 23 Cb -0.03 -0.60 1.43 0.00 1.28 0.00 0.00 41.25 43.33 1jkn s ASN 23 CO 0.05 -0.64 1.78 -1.13 -2.04 0.00 0.00 177.10 175.12 1jkn h ASN 24 N 1.01 0.00 -0.14 3.54 -1.24 -1.92 0.80 115.58 117.64 1jkn h ASN 24 Ca -0.41 0.00 0.00 0.00 0.71 0.00 0.00 56.30 56.60 1jkn h ASN 24 Cb 1.27 0.00 0.00 0.00 0.73 0.00 0.00 38.32 40.32 1jkn h ASN 24 CO 0.56 0.00 0.00 0.47 -1.29 0.00 0.00 177.43 177.17 1jkn n ASP 25 N -2.65 1.50 -1.04 1.15 8.00 -1.26 -4.90 116.55 117.35 1jkn n ASP 25 Ca -0.02 -1.66 -0.10 0.00 0.71 0.00 0.00 54.79 53.72 1jkn n ASP 25 Cb 0.31 -0.09 -0.01 0.00 -0.02 0.00 0.00 41.12 41.31 1jkn n ASP 25 CO 0.00 0.00 0.00 0.29 -0.39 0.00 0.00 177.20 177.10 1jkn n LYS 26 N 0.21 -0.77 -2.83 -1.24 4.76 0.28 -5.03 118.16 113.54 1jkn n LYS 26 Ca 0.16 0.58 -0.21 0.00 -2.87 0.00 0.00 58.31 55.98 1jkn n LYS 26 Cb 0.31 -4.60 0.06 0.00 -1.84 0.00 0.00 35.03 28.96 1jkn n LYS 26 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 1jkn s LYS 27 N -4.07 2.25 -0.21 1.97 -0.14 -1.24 -4.79 119.74 113.51 1jkn s LYS 27 Ca 0.00 -1.26 -0.03 0.00 -1.36 0.00 0.00 55.97 53.32 1jkn s LYS 27 Cb 0.00 -2.54 -0.00 0.00 -1.68 0.00 0.00 37.83 33.60 1jkn s LYS 27 CO 0.00 -0.91 -0.07 0.42 -0.76 0.00 0.00 175.35 174.03 1jkn s ILE 28 N -2.77 3.09 -0.32 2.17 1.09 0.31 -1.91 121.20 122.86 1jkn s ILE 28 Ca 0.61 -0.60 -0.34 0.00 -1.10 0.00 0.00 60.65 59.22 1jkn s ILE 28 Cb -0.07 -2.40 -0.10 0.00 -1.06 0.00 0.00 42.46 38.83 1jkn s ILE 28 CO 0.39 0.44 2.19 0.33 -0.10 0.00 0.00 174.94 178.19 1jkn n PHE 29 N 4.76 1.68 -5.01 3.97 -0.00 0.33 -3.08 117.46 120.10 1jkn n PHE 29 Ca -0.19 0.21 -0.32 0.00 -0.00 0.00 0.00 57.45 57.15 1jkn n PHE 29 Cb 0.51 -2.56 -0.15 0.00 -0.00 0.00 0.00 39.48 37.27 1jkn n PHE 29 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.76 176.76 1jkn s ALA 30 N 7.39 2.43 -0.03 3.13 0.00 -0.36 -4.61 121.76 129.71 1jkn s ALA 30 Ca 1.08 -0.97 0.08 0.00 0.00 0.00 0.00 51.96 52.15 1jkn s ALA 30 Cb -0.77 -0.94 -0.02 0.00 0.00 0.00 0.00 23.12 21.39 1jkn s ALA 30 CO 0.47 0.37 -0.26 0.00 0.00 0.00 0.00 175.76 176.34 1jkn s ALA 31 N -0.02 2.17 0.50 0.00 0.00 0.90 0.97 121.76 126.27 1jkn s ALA 31 Ca -0.05 -1.10 -0.13 0.00 0.00 0.00 0.00 51.96 50.67 1jkn s ALA 31 Cb -0.15 -0.58 -0.07 0.00 0.00 0.00 0.00 23.12 22.33 1jkn s ALA 31 CO 0.05 0.51 0.92 -1.54 0.00 0.00 0.00 175.76 175.69 1jkn s SER 32 N -0.53 6.51 0.70 0.00 1.04 0.93 -0.29 113.70 122.05 1jkn s SER 32 Ca 0.07 1.38 -0.12 0.00 0.48 0.00 0.00 55.95 57.76 1jkn s SER 32 Cb -0.11 -2.43 0.02 0.00 0.10 0.00 0.00 66.02 63.60 1jkn s SER 32 CO -0.00 -0.58 1.08 -0.13 0.98 0.00 0.00 173.24 174.59 1jkn s ARG 33 N -4.22 2.74 0.00 4.02 0.52 0.44 -2.66 118.95 119.78 1jkn s ARG 33 Ca 0.55 1.16 0.26 0.00 -0.52 0.00 0.00 55.73 57.18 1jkn s ARG 33 Cb -0.10 -1.96 0.60 0.00 0.52 0.00 0.00 34.95 34.01 1jkn s ARG 33 CO 0.36 -1.27 1.47 1.28 0.02 0.00 0.00 175.30 177.16 1jkn n LEU 34 N -2.94 1.10 0.00 2.53 4.77 -1.01 -4.19 117.00 117.26 1jkn n LEU 34 Ca 0.09 -0.31 0.00 0.00 -0.03 0.00 0.00 56.01 55.76 1jkn n LEU 34 Cb 0.53 -0.12 0.00 0.00 -2.33 0.00 0.00 43.42 41.50 1jkn n LEU 34 CO 0.52 0.21 -0.21 0.47 -1.33 0.00 0.00 177.39 177.05 1jkn n ASP 35 N -0.68 2.09 -4.10 -1.43 8.00 -1.26 -4.98 116.55 114.18 1jkn n ASP 35 Ca 0.11 -0.05 -0.33 0.00 0.71 0.00 0.00 54.79 55.23 1jkn n ASP 35 Cb 0.36 0.51 -0.15 0.00 -0.02 0.00 0.00 41.12 41.82 1jkn n ASP 35 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 1jkn s ILE 36 N -0.93 2.34 0.18 0.53 1.01 -1.26 -5.09 121.20 117.98 1jkn s ILE 36 Ca 0.00 -1.45 -0.31 0.00 0.00 0.00 0.00 60.65 58.89 1jkn s ILE 36 Cb 0.00 -2.30 -0.10 0.00 0.01 0.00 0.00 42.46 40.07 1jkn s ILE 36 CO 0.00 0.06 1.53 -2.16 0.00 0.00 0.00 174.94 174.37 1jkn s PRO 37 N 1.17 4.23 0.00 2.79 0.04 -1.26 -1.88 135.00 140.09 1jkn s PRO 37 Ca -0.06 2.34 0.00 0.00 0.04 0.00 0.00 61.00 63.32 1jkn s PRO 37 Cb -0.19 -3.15 0.00 0.00 0.04 0.00 0.00 34.50 31.21 1jkn s PRO 37 CO -0.05 -0.56 0.00 -3.47 0.04 0.00 0.00 177.00 172.96 1jkn n ASP 38 N 3.56 -1.12 -4.47 6.66 2.03 -1.26 -4.96 116.55 116.99 1jkn n ASP 38 Ca 0.12 0.00 -0.43 0.00 0.52 0.00 0.00 54.79 55.00 1jkn n ASP 38 Cb 0.39 -0.55 -0.03 0.00 -0.72 0.00 0.00 41.12 40.20 1jkn n ASP 38 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1jkn s ALA 39 N -3.01 3.11 0.17 -1.67 0.00 -0.79 -4.96 121.76 114.61 1jkn s ALA 39 Ca 0.00 -2.00 0.04 0.00 0.00 0.00 0.00 51.96 49.99 1jkn s ALA 39 Cb 0.00 -3.97 -0.04 0.00 0.00 0.00 0.00 23.12 19.12 1jkn s ALA 39 CO 0.00 -2.91 0.26 -1.58 0.00 0.00 0.00 175.76 171.53 1jkn s TRP 40 N 4.00 3.38 0.12 0.00 0.52 -1.26 0.17 118.94 125.87 1jkn s TRP 40 Ca 0.26 0.06 -0.15 0.00 0.02 0.00 0.00 56.10 56.29 1jkn s TRP 40 Cb -0.13 -1.60 0.05 0.00 -1.15 0.00 0.00 33.47 30.64 1jkn s TRP 40 CO 0.06 0.51 0.73 0.00 0.02 0.00 0.00 176.95 178.26 1jkn n GLN 41 N -0.65 0.44 -4.14 4.98 0.00 0.60 -4.40 117.38 114.21 1jkn n GLN 41 Ca -0.08 -1.02 -0.24 0.00 0.00 0.00 0.00 57.00 55.67 1jkn n GLN 41 Cb 0.55 1.39 -0.05 0.00 0.00 0.00 0.00 30.24 32.12 1jkn n GLN 41 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.06 175.42 1jkn s MET 42 N -2.03 2.79 0.12 2.61 -1.94 -1.26 -0.07 119.30 119.51 1jkn s MET 42 Ca 0.16 -1.06 -0.31 0.00 -1.71 0.00 0.00 55.69 52.77 1jkn s MET 42 Cb -0.02 -2.51 -0.09 0.00 2.01 0.00 0.00 34.83 34.22 1jkn s MET 42 CO 0.04 0.42 1.50 -1.25 -0.01 0.00 0.00 175.02 175.72 1jkn s PRO 43 N -3.54 4.26 0.08 2.03 0.04 -1.26 -4.92 135.00 131.69 1jkn s PRO 43 Ca 0.32 2.22 -0.18 0.00 0.04 0.00 0.00 61.00 63.40 1jkn s PRO 43 Cb -0.08 -3.29 0.04 0.00 0.04 0.00 0.00 34.50 31.21 1jkn s PRO 43 CO 0.23 -0.56 0.43 1.14 0.04 0.00 0.00 177.00 178.28 1jkn s GLN 44 N 1.45 1.01 -0.28 4.56 -2.07 -1.26 -0.77 119.66 122.30 1jkn s GLN 44 Ca 0.68 -0.49 -0.24 0.00 -1.82 0.00 0.00 55.36 53.49 1jkn s GLN 44 Cb -0.40 0.45 0.10 0.00 -1.09 0.00 0.00 33.01 32.07 1jkn s GLN 44 CO 0.31 -0.37 0.86 0.20 -1.32 0.00 0.00 175.29 174.96 1jkn s GLY 45 N -2.36 -0.36 0.31 2.60 0.00 -0.86 -4.95 107.32 101.70 1jkn s GLY 45 Ca -0.02 2.36 -0.29 0.00 0.00 0.00 0.00 44.72 46.77 1jkn s GLY 45 CO -0.07 1.84 1.44 0.61 0.00 0.00 0.00 173.10 176.92 1jkn n GLY 46 N 2.59 0.95 3.74 0.20 0.00 -1.26 -1.49 105.19 109.92 1jkn n GLY 46 Ca -0.14 0.40 -0.30 0.00 0.00 0.00 0.00 46.02 45.97 1jkn n GLY 46 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1jkn s ILE 47 N -0.57 2.97 0.24 -0.61 1.01 0.03 -4.82 121.20 119.45 1jkn s ILE 47 Ca 0.60 0.31 -0.04 0.00 0.00 0.00 0.00 60.65 61.53 1jkn s ILE 47 Cb -0.55 -2.77 0.06 0.00 0.01 0.00 0.00 42.46 39.21 1jkn s ILE 47 CO 0.56 -0.41 0.27 0.47 0.00 0.00 0.00 174.94 175.83 1jkn n ASP 48 N -3.73 -0.49 -1.52 3.58 9.92 -1.26 -4.87 116.55 118.18 1jkn n ASP 48 Ca 0.08 -0.92 -0.08 0.00 -0.53 0.00 0.00 54.79 53.34 1jkn n ASP 48 Cb 0.54 -0.22 0.12 0.00 -0.64 0.00 0.00 41.12 40.92 1jkn n ASP 48 CO 0.00 0.00 0.00 1.21 0.13 0.00 0.00 177.20 178.54 1jkn n GLU 49 N -1.87 1.98 0.00 -1.24 2.13 -1.26 -4.19 120.64 116.19 1jkn n GLU 49 Ca 0.04 -1.55 0.00 0.00 0.66 0.00 0.00 57.16 56.31 1jkn n GLU 49 Cb 0.13 -1.67 0.00 0.00 0.27 0.00 0.00 31.44 30.16 1jkn n GLU 49 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1jkn n GLY 50 N -0.17 0.00 3.30 8.31 0.00 -1.26 -5.17 105.19 110.20 1jkn n GLY 50 Ca 0.26 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 46.04 1jkn n GLY 50 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1jkn s GLU 51 N 0.00 1.18 0.20 1.61 2.56 -1.26 -5.13 118.70 117.87 1jkn s GLU 51 Ca 0.00 -1.17 -0.30 0.00 0.00 0.00 0.00 54.97 53.50 1jkn s GLU 51 Cb 0.00 -1.47 -0.08 0.00 2.00 0.00 0.00 34.13 34.58 1jkn s GLU 51 CO 0.00 0.35 1.02 -0.51 -0.56 0.00 0.00 175.26 175.55 1jkn s ASP 52 N -1.87 7.45 0.14 -1.70 1.01 -1.26 -4.77 116.67 115.67 1jkn s ASP 52 Ca 0.08 2.01 -0.26 0.00 0.71 0.00 0.00 52.55 55.09 1jkn s ASP 52 Cb -0.10 -2.61 -0.01 0.00 1.01 0.00 0.00 42.92 41.21 1jkn s ASP 52 CO 0.04 -0.05 1.60 -0.65 0.21 0.00 0.00 175.17 176.33 1jkn h PRO 53 N 4.65 -0.37 -0.29 8.23 0.11 -1.97 0.87 132.00 143.23 1jkn h PRO 53 Ca -0.45 0.02 0.05 0.00 0.11 0.00 0.00 66.00 65.73 1jkn h PRO 53 Cb 1.21 0.08 -0.01 0.00 0.11 0.00 0.00 31.00 32.39 1jkn h PRO 53 CO 0.70 -0.24 0.20 -0.09 -0.21 0.00 0.00 178.00 178.35 1jkn h ARG 54 N -0.38 0.19 0.01 1.05 1.12 -1.93 -0.34 114.38 114.10 1jkn h ARG 54 Ca 0.11 -0.01 -0.01 0.00 -1.11 0.00 0.00 59.98 58.96 1jkn h ARG 54 Cb 0.55 -0.04 0.00 0.00 -0.01 0.00 0.00 29.97 30.47 1jkn h ARG 54 CO -0.39 0.13 -0.05 -0.91 -3.11 0.00 0.00 179.97 175.63 1jkn h ASN 55 N 0.20 0.02 -0.37 -3.80 2.35 -1.55 -2.61 115.58 109.82 1jkn h ASN 55 Ca 0.13 -0.99 0.09 0.00 -0.55 0.00 0.00 56.30 54.98 1jkn h ASN 55 Cb 0.26 -0.01 -0.02 0.00 0.05 0.00 0.00 38.32 38.61 1jkn h ASN 55 CO -0.02 1.02 0.26 0.00 -1.65 0.00 0.00 177.43 177.04 1jkn h ALA 56 N 0.00 2.26 0.09 -0.83 0.00 1.00 0.71 119.26 122.49 1jkn h ALA 56 Ca -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.88 1jkn h ALA 56 Cb 1.03 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.83 1jkn h ALA 56 CO 0.01 -0.36 -0.04 0.00 0.00 0.00 0.00 179.25 178.85 1jkn h ALA 57 N 1.81 -0.12 -0.35 0.00 0.00 -1.14 0.60 119.26 120.07 1jkn h ALA 57 Ca 0.17 -0.27 0.10 0.00 0.00 0.00 0.00 54.91 54.91 1jkn h ALA 57 Cb 0.61 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.43 1jkn h ALA 57 CO -0.01 -0.23 0.26 0.82 0.00 0.00 0.00 179.25 180.09 1jkn h ILE 58 N -0.79 0.81 0.00 0.00 2.04 -0.97 0.26 117.51 118.87 1jkn h ILE 58 Ca -0.01 0.00 -0.03 0.00 1.00 0.00 0.00 64.86 65.82 1jkn h ILE 58 Cb 0.59 0.82 -0.00 0.00 -0.74 0.00 0.00 36.82 37.48 1jkn h ILE 58 CO 0.02 0.00 -0.17 -0.09 0.00 0.00 0.00 178.15 177.91 1jkn h ARG 59 N 0.00 0.00 -0.66 2.37 2.43 -0.85 -3.27 114.38 114.40 1jkn h ARG 59 Ca 0.17 0.00 0.12 0.00 -0.81 0.00 0.00 59.98 59.46 1jkn h ARG 59 Cb 0.68 0.00 -0.09 0.00 -0.42 0.00 0.00 29.97 30.14 1jkn h ARG 59 CO -0.00 0.69 0.21 0.93 -1.51 0.00 0.00 179.97 180.28 1jkn h GLU 60 N -1.00 0.34 0.30 0.20 4.39 0.86 -1.16 114.58 118.52 1jkn h GLU 60 Ca -0.04 -0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.64 1jkn h GLU 60 Cb 0.75 -0.08 -0.02 0.00 -0.10 0.00 0.00 28.75 29.29 1jkn h GLU 60 CO -0.02 0.23 -0.33 1.25 -1.16 0.00 0.00 179.01 178.97 1jkn h LEU 61 N 0.35 -0.91 -1.31 1.33 5.85 -0.65 0.74 115.31 120.72 1jkn h LEU 61 Ca 0.35 0.08 0.00 0.00 0.84 0.00 0.00 57.88 59.15 1jkn h LEU 61 Cb 0.51 0.31 0.00 0.00 0.37 0.00 0.00 40.66 41.85 1jkn h LEU 61 CO -0.38 -0.46 0.00 -1.14 -0.34 0.00 0.00 178.44 176.11 1jkn n ARG 62 N -5.44 0.13 -0.03 1.25 0.63 -0.94 1.00 116.66 113.26 1jkn n ARG 62 Ca -0.09 0.62 -0.21 0.00 -0.92 0.00 0.00 57.85 57.25 1jkn n ARG 62 Cb 0.35 -1.93 -0.13 0.00 0.45 0.00 0.00 32.46 31.20 1jkn n ARG 62 CO 0.00 0.00 0.00 0.39 -2.51 0.00 0.00 177.63 175.51 1jkn n GLU 63 N -2.21 0.72 0.03 -0.14 1.02 0.33 -2.31 120.64 118.08 1jkn n GLU 63 Ca -0.01 0.28 0.01 0.00 -0.02 0.00 0.00 57.16 57.42 1jkn n GLU 63 Cb 0.04 -1.68 -0.08 0.00 -0.02 0.00 0.00 31.44 29.70 1jkn n GLU 63 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 1jkn n GLU 64 N -3.57 0.63 -0.00 3.49 -0.58 0.23 -3.63 120.64 117.20 1jkn n GLU 64 Ca -0.35 0.17 0.01 0.00 -0.42 0.00 0.00 57.16 56.57 1jkn n GLU 64 Cb 1.00 -1.77 -0.02 0.00 -0.57 0.00 0.00 31.44 30.07 1jkn n GLU 64 CO 0.00 0.00 0.00 2.41 -0.48 0.00 0.00 177.13 179.06 1jkn n THR 65 N -2.81 0.00 -0.93 2.62 -1.04 0.28 -4.54 114.28 107.86 1jkn n THR 65 Ca -0.10 -0.07 0.00 0.00 -2.04 0.00 0.00 64.05 61.84 1jkn n THR 65 Cb 0.81 0.43 0.00 0.00 -1.82 0.00 0.00 70.33 69.75 1jkn n THR 65 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1jkn n GLY 66 N 2.34 0.42 3.68 3.41 0.00 -0.84 0.11 105.19 114.30 1jkn n GLY 66 Ca -0.01 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.59 1jkn n GLY 66 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1jkn s VAL 67 N -2.07 3.84 -0.20 1.61 1.01 -1.25 -4.20 120.40 119.14 1jkn s VAL 67 Ca 0.00 1.14 0.10 0.00 0.00 0.00 0.00 61.98 63.22 1jkn s VAL 67 Cb 0.00 -3.73 -0.20 0.00 0.00 0.00 0.00 36.38 32.45 1jkn s VAL 67 CO 0.00 -0.04 -0.05 0.35 0.00 0.00 0.00 175.10 175.36 1jkn n THR 68 N 4.98 1.30 -2.78 3.92 -2.24 -1.26 -4.01 114.28 114.19 1jkn n THR 68 Ca 0.14 -0.67 -0.44 0.00 -2.27 0.00 0.00 64.05 60.81 1jkn n THR 68 Cb 0.44 -0.85 0.00 0.00 -2.10 0.00 0.00 70.33 67.82 1jkn n THR 68 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 1jkn n SER 69 N -2.89 5.23 -3.70 3.42 7.64 -1.26 -4.91 113.62 117.14 1jkn n SER 69 Ca -0.35 -3.03 -0.11 0.00 1.01 0.00 0.00 58.87 56.39 1jkn n SER 69 Cb 1.04 -1.53 -0.12 0.00 -1.01 0.00 0.00 64.21 62.59 1jkn n SER 69 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1jkn s ALA 70 N 0.99 -0.83 0.11 -0.43 0.00 -1.26 0.86 121.76 121.19 1jkn s ALA 70 Ca 0.41 1.28 0.10 0.00 0.00 0.00 0.00 51.96 53.76 1jkn s ALA 70 Cb 0.01 -0.83 -0.04 0.00 0.00 0.00 0.00 23.12 22.26 1jkn s ALA 70 CO 0.00 -0.28 -0.26 -1.21 0.00 0.00 0.00 175.76 174.01 1jkn s GLU 71 N 1.45 1.48 -0.08 0.00 2.02 -0.87 -4.89 118.70 117.81 1jkn s GLU 71 Ca -0.09 -1.27 -0.30 0.00 0.02 0.00 0.00 54.97 53.34 1jkn s GLU 71 Cb -0.10 -1.88 -0.02 0.00 0.10 0.00 0.00 34.13 32.23 1jkn s GLU 71 CO -0.11 0.46 1.09 0.08 0.02 0.00 0.00 175.26 176.79 1jkn s VAL 72 N -1.00 4.57 -0.04 2.63 1.01 -1.26 0.12 120.40 126.44 1jkn s VAL 72 Ca 0.13 1.86 0.15 0.00 0.00 0.00 0.00 61.98 64.11 1jkn s VAL 72 Cb -0.10 -4.19 -0.22 0.00 0.00 0.00 0.00 36.38 31.86 1jkn s VAL 72 CO 0.05 0.00 0.28 -0.38 0.00 0.00 0.00 175.10 175.06 1jkn n ILE 73 N 4.57 0.15 -3.69 2.22 2.08 0.28 -4.89 119.36 120.09 1jkn n ILE 73 Ca 0.10 -0.38 -0.10 0.00 0.56 0.00 0.00 62.75 62.92 1jkn n ILE 73 Cb 0.48 0.03 -0.05 0.00 -0.75 0.00 0.00 39.64 39.34 1jkn n ILE 73 CO 0.00 0.00 0.00 0.00 0.56 0.00 0.00 176.55 177.11 1jkn s ALA 74 N -2.93 -0.75 -0.18 -1.39 0.00 -1.10 -4.95 121.76 110.45 1jkn s ALA 74 Ca -0.06 -0.16 -0.05 0.00 0.00 0.00 0.00 51.96 51.69 1jkn s ALA 74 Cb 0.09 0.61 0.09 0.00 0.00 0.00 0.00 23.12 23.90 1jkn s ALA 74 CO 0.62 -0.59 0.31 -1.83 0.00 0.00 0.00 175.76 174.27 1jkn s GLU 75 N -3.69 0.23 0.18 0.00 -1.05 -1.26 0.11 118.70 113.24 1jkn s GLU 75 Ca 0.03 0.65 -0.33 0.00 -0.15 0.00 0.00 54.97 55.17 1jkn s GLU 75 Cb 0.02 -0.29 -0.13 0.00 -0.44 0.00 0.00 34.13 33.29 1jkn s GLU 75 CO -0.11 -0.43 1.64 0.28 0.95 0.00 0.00 175.26 177.59 1jkn n VAL 76 N 5.36 0.03 0.35 1.83 0.31 -0.81 -4.87 118.33 120.53 1jkn n VAL 76 Ca -0.06 -0.01 0.13 0.00 -0.01 0.00 0.00 64.34 64.40 1jkn n VAL 76 Cb 0.50 -1.73 0.56 0.00 -0.91 0.00 0.00 33.84 32.26 1jkn n VAL 76 CO 0.00 0.00 0.00 1.55 -1.32 0.00 0.00 176.83 177.06 1jkn h PRO 77 N 6.23 0.00 0.00 5.55 0.13 -1.98 -3.45 132.00 138.47 1jkn h PRO 77 Ca -0.44 0.00 -0.38 0.00 -0.87 0.00 0.00 66.00 64.31 1jkn h PRO 77 Cb 1.23 0.00 -0.08 0.00 0.13 0.00 0.00 31.00 32.28 1jkn h PRO 77 CO 0.91 0.00 -0.30 2.48 -0.23 0.00 0.00 178.00 180.87 1jkn n TYR 78 N -2.45 0.33 -4.13 1.56 0.18 -1.26 -4.69 117.16 106.70 1jkn n TYR 78 Ca 0.01 -1.63 -0.32 0.00 1.88 0.00 0.00 57.90 57.85 1jkn n TYR 78 Cb 0.23 -0.08 -0.07 0.00 -0.38 0.00 0.00 39.34 39.03 1jkn n TYR 78 CO 0.00 0.00 0.00 -1.58 -2.08 0.00 0.00 176.86 173.20 1jkn s TRP 79 N -2.38 3.16 -0.23 -3.48 0.52 -1.26 -4.54 118.94 110.73 1jkn s TRP 79 Ca 0.08 0.10 -0.02 0.00 0.02 0.00 0.00 56.10 56.28 1jkn s TRP 79 Cb 0.00 -1.65 0.01 0.00 -1.15 0.00 0.00 33.47 30.68 1jkn s TRP 79 CO 0.06 0.51 -0.07 -0.51 0.02 0.00 0.00 176.95 176.95 1jkn s LEU 80 N -2.00 2.91 -0.10 2.99 1.43 0.31 -3.21 118.68 121.01 1jkn s LEU 80 Ca 0.25 -0.64 -0.00 0.00 -1.03 0.00 0.00 54.13 52.71 1jkn s LEU 80 Cb -0.12 -1.67 -0.03 0.00 0.03 0.00 0.00 46.19 44.41 1jkn s LEU 80 CO 0.16 -0.06 -0.08 0.42 0.23 0.00 0.00 176.35 177.02 1jkn s THR 81 N 1.39 3.58 0.38 5.49 -4.23 -1.26 -1.22 115.64 119.77 1jkn s THR 81 Ca 0.03 -0.50 0.06 0.00 -1.18 0.00 0.00 61.69 60.10 1jkn s THR 81 Cb -0.15 -2.50 -0.07 0.00 1.34 0.00 0.00 72.50 71.12 1jkn s THR 81 CO -0.05 0.55 0.03 -0.72 -0.54 0.00 0.00 174.62 173.89 1jkn s TYR 82 N -0.23 2.32 0.19 3.99 1.13 -1.24 -4.89 117.35 118.61 1jkn s TYR 82 Ca 0.03 -0.77 0.08 0.00 -1.41 0.00 0.00 57.07 54.99 1jkn s TYR 82 Cb -0.13 -1.61 -0.04 0.00 -1.10 0.00 0.00 41.96 39.08 1jkn s TYR 82 CO 0.03 0.30 -0.16 0.16 -2.51 0.00 0.00 175.55 173.37 1jkn s ASP 83 N -3.64 2.58 0.16 -0.18 1.47 -1.26 -3.64 116.67 112.17 1jkn s ASP 83 Ca 0.35 -0.96 0.10 0.00 1.18 0.00 0.00 52.55 53.22 1jkn s ASP 83 Cb 0.09 -0.14 -0.04 0.00 -0.34 0.00 0.00 42.92 42.49 1jkn s ASP 83 CO 0.17 -0.13 -0.19 -0.36 0.68 0.00 0.00 175.17 175.34 1jkn s PHE 84 N -2.64 2.45 0.99 2.11 0.08 -1.25 -4.79 117.98 114.93 1jkn s PHE 84 Ca 0.20 -0.30 -0.12 0.00 0.12 0.00 0.00 56.93 56.83 1jkn s PHE 84 Cb -0.03 -1.25 0.18 0.00 -0.57 0.00 0.00 43.02 41.36 1jkn s PHE 84 CO 0.07 0.45 1.08 -1.25 -0.10 0.00 0.00 175.22 175.47 1jkn s PRO 85 N -2.48 0.48 0.42 0.24 0.04 -1.26 -4.46 135.00 127.98 1jkn s PRO 85 Ca 0.20 0.98 0.28 0.00 0.04 0.00 0.00 61.00 62.50 1jkn s PRO 85 Cb -0.09 -1.71 1.51 0.00 0.04 0.00 0.00 34.50 34.25 1jkn s PRO 85 CO 0.11 -2.82 1.87 -1.00 0.04 0.00 0.00 177.00 175.19 1jkn h PRO 86 N -1.98 0.00 0.05 0.56 0.13 -2.00 0.56 132.00 129.33 1jkn h PRO 86 Ca -0.52 0.00 -0.34 0.00 -0.87 0.00 0.00 66.00 64.27 1jkn h PRO 86 Cb 1.30 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.39 1jkn h PRO 86 CO 0.50 0.00 -1.94 1.17 -0.23 0.00 0.00 178.00 177.51 1jkn n LYS 87 N -2.50 0.69 -0.04 0.86 0.00 -1.26 -3.04 118.16 112.87 1jkn n LYS 87 Ca -0.02 0.25 -0.17 0.00 0.00 0.00 0.00 58.31 58.37 1jkn n LYS 87 Cb 0.06 -1.72 -0.13 0.00 0.00 0.00 0.00 35.03 33.24 1jkn n LYS 87 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.40 177.68 1jkn h VAL 88 N 0.03 1.54 -0.56 3.15 2.07 -1.67 -1.33 116.25 119.49 1jkn h VAL 88 Ca -0.38 -2.37 0.02 0.00 0.82 0.00 0.00 66.70 64.78 1jkn h VAL 88 Cb 2.03 3.13 -0.03 0.00 -1.52 0.00 0.00 31.29 34.90 1jkn h VAL 88 CO 0.07 0.60 0.35 -0.09 0.02 0.00 0.00 177.57 178.52 1jkn h ARG 89 N -0.79 0.68 -0.04 1.57 2.43 -0.11 0.34 114.38 118.46 1jkn h ARG 89 Ca -0.11 -0.04 -0.12 0.00 -0.81 0.00 0.00 59.98 58.90 1jkn h ARG 89 Cb 1.26 -0.15 -0.01 0.00 -0.42 0.00 0.00 29.97 30.64 1jkn h ARG 89 CO 0.01 0.45 -0.53 1.49 -1.51 0.00 0.00 179.97 179.88 1jkn h GLU 90 N 0.70 0.10 -0.06 0.20 4.81 -1.66 -2.51 114.58 116.17 1jkn h GLU 90 Ca 0.22 -0.06 -0.04 0.00 -0.13 0.00 0.00 59.36 59.35 1jkn h GLU 90 Cb -0.02 0.01 0.00 0.00 0.63 0.00 0.00 28.75 29.37 1jkn h GLU 90 CO -0.08 0.61 -0.11 -0.22 -0.73 0.00 0.00 179.01 178.48 1jkn h LYS 91 N 0.08 0.18 -0.27 1.92 3.11 -0.25 -3.23 116.57 118.12 1jkn h LYS 91 Ca -0.00 -0.11 0.01 0.00 -2.81 0.00 0.00 60.65 57.74 1jkn h LYS 91 Cb 0.97 0.01 -0.02 0.00 -1.00 0.00 0.00 32.23 32.20 1jkn h LYS 91 CO 0.08 0.70 0.14 -0.07 -2.81 0.00 0.00 179.45 177.49 1jkn h LEU 92 N -0.32 0.22 -1.86 5.20 3.38 -0.36 0.81 115.31 122.38 1jkn h LEU 92 Ca 0.00 0.01 0.37 0.00 0.09 0.00 0.00 57.88 58.35 1jkn h LEU 92 Cb 0.69 -0.04 -0.06 0.00 0.09 0.00 0.00 40.66 41.34 1jkn h LEU 92 CO 0.02 0.17 0.90 0.78 0.09 0.00 0.00 178.44 180.41 1jkn h ASN 93 N 0.30 0.08 0.01 -0.43 2.35 -1.50 1.85 115.58 118.24 1jkn h ASN 93 Ca 0.11 0.02 -0.39 0.00 -0.55 0.00 0.00 56.30 55.49 1jkn h ASN 93 Cb 0.02 0.01 -0.06 0.00 0.05 0.00 0.00 38.32 38.34 1jkn h ASN 93 CO -0.06 -0.00 -2.17 -0.38 -1.65 0.00 0.00 177.43 173.17 1jkn n ILE 94 N -4.25 1.54 0.08 2.81 5.41 -0.56 -2.65 119.36 121.73 1jkn n ILE 94 Ca 0.29 -0.33 -0.13 0.00 1.00 0.00 0.00 62.75 63.58 1jkn n ILE 94 Cb 1.31 -1.86 -0.08 0.00 -0.71 0.00 0.00 39.64 38.30 1jkn n ILE 94 CO 0.00 0.00 0.00 1.56 0.00 0.00 0.00 176.55 178.11 1jkn h GLN 95 N -0.80 -0.22 0.13 0.38 1.08 0.15 -3.30 115.11 112.52 1jkn h GLN 95 Ca -0.58 0.01 -0.28 0.00 -1.45 0.00 0.00 58.65 56.35 1jkn h GLN 95 Cb 1.60 0.05 0.00 0.00 -0.05 0.00 0.00 27.48 29.08 1jkn h GLN 95 CO -0.30 0.16 -1.30 -1.49 -0.95 0.00 0.00 178.83 174.95 1jkn h TRP 96 N -0.65 0.49 -1.36 2.96 4.06 0.25 -3.49 115.95 118.21 1jkn h TRP 96 Ca -0.02 -0.36 -0.05 0.00 2.06 0.00 0.00 58.89 60.52 1jkn h TRP 96 Cb 0.47 -0.02 0.01 0.00 -1.00 0.00 0.00 29.16 28.63 1jkn h TRP 96 CO 0.05 1.30 -0.08 0.41 -3.56 0.00 0.00 178.44 176.57 1jkn n GLY 97 N 1.56 0.70 3.33 1.49 0.00 0.75 -4.98 105.19 108.04 1jkn n GLY 97 Ca -0.10 -0.61 -0.18 0.00 0.00 0.00 0.00 46.02 45.13 1jkn n GLY 97 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1jkn s SER 98 N -3.01 2.50 -0.74 1.61 0.01 -1.24 -4.99 113.70 107.84 1jkn s SER 98 Ca 0.06 -0.99 0.04 0.00 1.31 0.00 0.00 55.95 56.37 1jkn s SER 98 Cb -0.03 -0.13 0.20 0.00 0.21 0.00 0.00 66.02 66.28 1jkn s SER 98 CO 0.07 -0.16 0.61 0.47 0.41 0.00 0.00 173.24 174.64 1jkn n ASP 99 N -0.24 3.45 -4.08 2.44 8.00 -1.26 -4.04 116.55 120.82 1jkn n ASP 99 Ca -0.09 -3.25 -0.14 0.00 0.71 0.00 0.00 54.79 52.02 1jkn n ASP 99 Cb 0.60 -0.80 -0.11 0.00 -0.02 0.00 0.00 41.12 40.78 1jkn n ASP 99 CO 0.00 0.00 0.00 0.26 -0.39 0.00 0.00 177.20 177.07 1jkn s TRP 100 N -1.69 0.75 -0.22 1.24 0.52 -1.26 -4.92 118.94 113.35 1jkn s TRP 100 Ca 0.28 -0.50 0.19 0.00 0.02 0.00 0.00 56.10 56.09 1jkn s TRP 100 Cb -0.01 -0.44 0.03 0.00 -1.15 0.00 0.00 33.47 31.91 1jkn s TRP 100 CO -0.13 -0.07 1.18 0.87 0.02 0.00 0.00 176.95 178.83 1jkn h LYS 101 N 4.43 0.00 0.00 4.98 6.56 0.33 -3.49 116.57 129.39 1jkn h LYS 101 Ca -0.36 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.23 1jkn h LYS 101 Cb 1.20 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 32.86 1jkn h LYS 101 CO 0.41 0.22 0.00 0.41 -2.06 0.00 0.00 179.45 178.43 1jkn n GLY 102 N 1.24 1.50 3.25 3.86 0.00 -1.24 -3.75 105.19 110.06 1jkn n GLY 102 Ca -0.02 0.08 -0.01 0.00 0.00 0.00 0.00 46.02 46.07 1jkn n GLY 102 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1jkn s GLN 103 N 4.76 0.50 -0.54 1.61 -1.52 -1.24 -3.59 119.66 119.63 1jkn s GLN 103 Ca 0.00 1.04 -0.23 0.00 -1.95 0.00 0.00 55.36 54.22 1jkn s GLN 103 Cb 0.00 0.41 0.05 0.00 -0.22 0.00 0.00 33.01 33.25 1jkn s GLN 103 CO 0.00 -0.47 0.88 0.00 -0.25 0.00 0.00 175.29 175.45 1jkn s ALA 104 N 2.78 3.21 0.22 6.09 0.00 -1.12 -3.71 121.76 129.23 1jkn s ALA 104 Ca 0.10 -1.35 0.11 0.00 0.00 0.00 0.00 51.96 50.81 1jkn s ALA 104 Cb -0.14 -3.66 -0.05 0.00 0.00 0.00 0.00 23.12 19.28 1jkn s ALA 104 CO -0.18 -2.31 -0.21 1.14 0.00 0.00 0.00 175.76 174.20 1jkn s GLN 105 N 3.67 1.51 -0.51 0.00 -2.07 -0.36 -2.96 119.66 118.94 1jkn s GLN 105 Ca 0.27 -1.60 -0.04 0.00 -1.82 0.00 0.00 55.36 52.18 1jkn s GLN 105 Cb -0.14 -1.65 0.13 0.00 -1.09 0.00 0.00 33.01 30.27 1jkn s GLN 105 CO 0.18 0.33 0.33 0.15 -1.32 0.00 0.00 175.29 174.95 1jkn s LYS 106 N -3.09 2.31 0.62 9.60 -0.14 -1.14 0.11 119.74 128.01 1jkn s LYS 106 Ca 0.23 -2.14 -0.18 0.00 -1.36 0.00 0.00 55.97 52.52 1jkn s LYS 106 Cb -0.06 -3.69 -0.02 0.00 -1.68 0.00 0.00 37.83 32.38 1jkn s LYS 106 CO 0.11 -1.13 1.22 -1.58 -0.76 0.00 0.00 175.35 173.21 1jkn s TRP 107 N 0.62 2.30 -0.03 3.18 0.52 -1.26 -3.67 118.94 120.60 1jkn s TRP 107 Ca 0.12 1.52 0.02 0.00 0.02 0.00 0.00 56.10 57.77 1jkn s TRP 107 Cb -0.22 -3.52 0.01 0.00 -1.15 0.00 0.00 33.47 28.60 1jkn s TRP 107 CO -0.04 -2.38 -0.07 -0.06 0.02 0.00 0.00 176.95 174.42 1jkn s PHE 108 N -1.61 0.86 0.01 -1.98 0.40 0.01 -1.93 117.98 113.75 1jkn s PHE 108 Ca 0.78 -0.23 -0.30 0.00 -0.60 0.00 0.00 56.93 56.58 1jkn s PHE 108 Cb -0.31 -0.67 -0.03 0.00 0.51 0.00 0.00 43.02 42.52 1jkn s PHE 108 CO 0.36 -0.14 0.99 -1.17 0.70 0.00 0.00 175.22 175.95 1jkn s LEU 109 N 0.49 4.38 -0.09 -0.37 2.96 0.31 0.30 118.68 126.66 1jkn s LEU 109 Ca -0.07 1.68 0.03 0.00 -0.22 0.00 0.00 54.13 55.54 1jkn s LEU 109 Cb -0.11 -3.57 0.01 0.00 0.50 0.00 0.00 46.19 43.02 1jkn s LEU 109 CO 0.01 -0.26 -0.18 -0.36 -1.32 0.00 0.00 176.35 174.24 1jkn s PHE 110 N 0.96 2.01 -0.22 5.38 0.40 0.45 0.10 117.98 127.06 1jkn s PHE 110 Ca 0.52 -0.82 -0.18 0.00 -0.60 0.00 0.00 56.93 55.85 1jkn s PHE 110 Cb -0.21 -1.40 -0.03 0.00 0.51 0.00 0.00 43.02 41.89 1jkn s PHE 110 CO 0.28 -0.37 0.50 0.21 0.70 0.00 0.00 175.22 176.53 1jkn s LYS 111 N 0.59 4.15 0.03 0.44 2.47 0.33 -0.57 119.74 127.18 1jkn s LYS 111 Ca -0.15 0.35 -0.30 0.00 -1.56 0.00 0.00 55.97 54.30 1jkn s LYS 111 Cb -0.17 -3.59 -0.07 0.00 -1.46 0.00 0.00 37.83 32.55 1jkn s LYS 111 CO 0.05 -0.19 1.56 0.12 0.16 0.00 0.00 175.35 177.05 1jkn s PHE 112 N 1.79 2.53 -0.25 4.03 5.36 -0.71 -2.06 117.98 128.67 1jkn s PHE 112 Ca 0.22 0.49 0.13 0.00 -0.96 0.00 0.00 56.93 56.81 1jkn s PHE 112 Cb -0.15 -3.85 0.47 0.00 -0.34 0.00 0.00 43.02 39.14 1jkn s PHE 112 CO 0.09 -3.34 1.17 0.25 -1.46 0.00 0.00 175.22 171.93 1jkn n THR 113 N 4.79 1.97 -1.03 0.12 -2.24 0.25 -4.79 114.28 113.36 1jkn n THR 113 Ca 0.15 -3.51 0.00 0.00 -2.27 0.00 0.00 64.05 58.42 1jkn n THR 113 Cb 0.42 -0.21 0.00 0.00 -2.10 0.00 0.00 70.33 68.44 1jkn n THR 113 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1jkn n GLY 114 N -0.65 5.54 3.25 3.38 0.00 -1.19 -4.77 105.19 110.75 1jkn n GLY 114 Ca 0.28 -1.09 -0.19 0.00 0.00 0.00 0.00 46.02 45.03 1jkn n GLY 114 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1jkn s GLN 115 N 3.46 1.05 0.42 1.61 1.11 -1.26 -5.00 119.66 121.05 1jkn s GLN 115 Ca 0.00 -1.24 0.14 0.00 0.01 0.00 0.00 55.36 54.27 1jkn s GLN 115 Cb 0.00 -0.99 0.78 0.00 -1.01 0.00 0.00 33.01 31.79 1jkn s GLN 115 CO 0.00 0.20 1.35 -0.44 0.01 0.00 0.00 175.29 176.41 1jkn h ASP 116 N 3.56 0.00 1.72 5.90 3.32 -2.02 0.77 116.42 129.67 1jkn h ASP 116 Ca -0.41 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.64 1jkn h ASP 116 Cb 1.20 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.75 1jkn h ASP 116 CO 0.49 0.00 0.00 -0.61 -1.72 0.00 0.00 179.24 177.40 1jkn h GLN 117 N 0.00 0.00 0.00 3.56 -0.00 -2.03 -3.14 115.11 113.49 1jkn h GLN 117 Ca 0.00 0.00 -0.11 0.00 -0.00 0.00 0.00 58.65 58.54 1jkn h GLN 117 Cb 0.79 0.00 -0.02 0.00 0.00 0.00 0.00 27.48 28.26 1jkn h GLN 117 CO 0.00 0.00 -0.51 1.49 0.00 0.00 0.00 178.83 179.81 1jkn h GLU 118 N 0.00 0.00 -6.20 1.69 4.57 0.21 -3.43 114.58 111.42 1jkn h GLU 118 Ca 0.00 0.00 -0.53 0.00 -1.18 0.00 0.00 59.36 57.65 1jkn h GLU 118 Cb 0.86 0.00 -0.04 0.00 -0.16 0.00 0.00 28.75 29.41 1jkn h GLU 118 CO 0.00 0.50 1.24 0.42 -1.18 0.00 0.00 179.01 179.99 1jkn s ILE 119 N -2.96 3.54 -0.46 2.32 1.01 -1.19 -3.77 121.20 119.69 1jkn s ILE 119 Ca 0.04 0.43 0.01 0.00 0.00 0.00 0.00 60.65 61.13 1jkn s ILE 119 Cb 0.08 -4.09 0.12 0.00 0.01 0.00 0.00 42.46 38.58 1jkn s ILE 119 CO 0.75 -0.94 0.23 0.21 0.00 0.00 0.00 174.94 175.19 1jkn s ASN 120 N 6.27 4.90 0.62 3.58 3.84 0.30 -4.94 114.94 129.51 1jkn s ASN 120 Ca 0.63 -2.48 0.33 0.00 0.21 0.00 0.00 52.86 51.55 1jkn s ASN 120 Cb -0.14 -1.74 1.83 0.00 -0.55 0.00 0.00 41.25 40.65 1jkn s ASN 120 CO 0.25 -0.39 2.12 -0.07 -2.79 0.00 0.00 177.10 176.22 1jkn h LEU 121 N 7.34 0.00 0.63 3.21 3.38 -1.77 -2.04 115.31 126.06 1jkn h LEU 121 Ca -0.07 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.87 1jkn h LEU 121 Cb 0.98 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.74 1jkn h LEU 121 CO 0.65 0.00 -0.30 -0.07 0.09 0.00 0.00 178.44 178.81 1jkn h LEU 122 N 0.00 -0.71 0.00 1.67 3.38 -1.81 -3.27 115.31 114.57 1jkn h LEU 122 Ca 0.05 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.01 1jkn h LEU 122 Cb 0.43 0.18 0.00 0.00 0.09 0.00 0.00 40.66 41.36 1jkn h LEU 122 CO -0.00 -0.45 0.00 0.61 0.09 0.00 0.00 178.44 178.69 1jkn n GLY 123 N -1.19 0.21 1.91 0.83 0.00 -0.81 -3.04 105.19 103.10 1jkn n GLY 123 Ca -0.13 -1.81 -0.18 0.00 0.00 0.00 0.00 46.02 43.91 1jkn n GLY 123 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1jkn n ASP 124 N 3.00 6.21 -1.23 1.61 5.75 -1.07 -4.69 116.55 126.14 1jkn n ASP 124 Ca 0.00 -3.11 -0.11 0.00 -0.01 0.00 0.00 54.79 51.55 1jkn n ASP 124 Cb 0.00 -1.00 -0.01 0.00 -1.03 0.00 0.00 41.12 39.07 1jkn n ASP 124 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1jkn n GLY 125 N 0.13 0.14 0.66 6.12 0.00 -1.26 -4.92 105.19 106.05 1jkn n GLY 125 Ca 0.34 -0.42 -0.01 0.00 0.00 0.00 0.00 46.02 45.92 1jkn n GLY 125 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1jkn n SER 126 N -0.12 0.38 -4.87 1.61 7.64 -1.26 -5.09 113.62 111.91 1jkn n SER 126 Ca -0.13 0.06 -0.21 0.00 1.01 0.00 0.00 58.87 59.59 1jkn n SER 126 Cb 0.56 -0.26 -0.03 0.00 -1.01 0.00 0.00 64.21 63.47 1jkn n SER 126 CO 0.00 0.00 0.00 -1.83 -3.01 0.00 0.00 175.04 170.20 1jkn s GLU 127 N -1.36 2.77 0.55 1.43 -1.05 -1.26 -5.10 118.70 114.68 1jkn s GLU 127 Ca -0.03 -1.26 -0.19 0.00 -0.15 0.00 0.00 54.97 53.34 1jkn s GLU 127 Cb 0.00 -2.51 -0.05 0.00 -0.44 0.00 0.00 34.13 31.13 1jkn s GLU 127 CO 0.04 0.09 1.11 0.21 0.95 0.00 0.00 175.26 177.67 1jkn s LYS 128 N -4.01 3.34 0.27 -4.83 2.20 -1.26 -4.56 119.74 110.89 1jkn s LYS 128 Ca 0.41 1.54 -0.29 0.00 -0.36 0.00 0.00 55.97 57.27 1jkn s LYS 128 Cb -0.06 -2.01 -0.14 0.00 -1.51 0.00 0.00 37.83 34.11 1jkn s LYS 128 CO 0.27 -0.84 1.08 -2.30 -0.36 0.00 0.00 175.35 173.20 1jkn n PRO 129 N -1.41 1.42 -0.04 4.03 -0.02 -1.17 -4.88 135.00 132.92 1jkn n PRO 129 Ca 0.11 0.50 -0.04 0.00 -2.02 0.00 0.00 63.50 62.05 1jkn n PRO 129 Cb 0.51 -1.92 -0.06 0.00 -0.02 0.00 0.00 33.50 32.01 1jkn n PRO 129 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 1jkn n GLU 130 N 0.96 2.37 -4.42 -0.52 -0.58 -1.23 -4.99 120.64 112.23 1jkn n GLU 130 Ca 0.10 0.01 -0.24 0.00 -0.42 0.00 0.00 57.16 56.61 1jkn n GLU 130 Cb 0.31 -1.20 -0.09 0.00 -0.57 0.00 0.00 31.44 29.89 1jkn n GLU 130 CO 0.00 0.00 0.00 -0.06 -0.48 0.00 0.00 177.13 176.59 1jkn s PHE 131 N -2.19 2.41 -0.01 -0.32 0.08 -1.26 -2.42 117.98 114.28 1jkn s PHE 131 Ca -0.05 -0.30 0.04 0.00 0.12 0.00 0.00 56.93 56.74 1jkn s PHE 131 Cb 0.02 -1.06 -0.07 0.00 -0.57 0.00 0.00 43.02 41.35 1jkn s PHE 131 CO 0.30 0.68 0.09 0.41 -0.10 0.00 0.00 175.22 176.61 1jkn n GLY 132 N -0.63 -0.20 3.60 4.36 0.00 -1.09 -4.58 105.19 106.65 1jkn n GLY 132 Ca -0.06 -0.10 -0.11 0.00 0.00 0.00 0.00 46.02 45.75 1jkn n GLY 132 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1jkn s GLU 133 N -2.30 1.81 0.04 1.61 0.41 -1.26 -5.01 118.70 114.01 1jkn s GLU 133 Ca -0.02 -1.46 -0.27 0.00 -0.41 0.00 0.00 54.97 52.82 1jkn s GLU 133 Cb 0.03 0.49 0.07 0.00 -1.78 0.00 0.00 34.13 32.94 1jkn s GLU 133 CO 0.18 -0.78 0.62 1.67 -0.49 0.00 0.00 175.26 176.46 1jkn s TRP 134 N -3.35 -0.57 0.09 1.61 1.48 -1.26 -0.05 118.94 116.89 1jkn s TRP 134 Ca 0.24 0.74 -0.13 0.00 -1.06 0.00 0.00 56.10 55.88 1jkn s TRP 134 Cb -0.02 0.44 0.02 0.00 -1.16 0.00 0.00 33.47 32.76 1jkn s TRP 134 CO 0.13 -0.69 0.31 0.45 -4.06 0.00 0.00 176.95 173.09 1jkn s SER 135 N -1.84 -0.09 -0.19 -2.66 0.15 0.27 -4.96 113.70 104.38 1jkn s SER 135 Ca -0.06 -0.38 -0.17 0.00 0.70 0.00 0.00 55.95 56.04 1jkn s SER 135 Cb -0.00 0.40 -0.04 0.00 -1.71 0.00 0.00 66.02 64.67 1jkn s SER 135 CO 0.00 -0.74 0.45 0.26 1.20 0.00 0.00 173.24 174.41 1jkn s TRP 136 N -3.45 3.39 0.04 3.44 0.52 -1.26 -1.22 118.94 120.39 1jkn s TRP 136 Ca 0.01 0.70 0.01 0.00 0.02 0.00 0.00 56.10 56.85 1jkn s TRP 136 Cb 0.02 -2.59 -0.02 0.00 -1.15 0.00 0.00 33.47 29.73 1jkn s TRP 136 CO -0.09 -0.03 -0.06 0.14 0.02 0.00 0.00 176.95 176.93 1jkn s VAL 137 N 1.37 0.37 0.77 4.03 -7.23 -1.18 -4.87 120.40 113.67 1jkn s VAL 137 Ca 0.22 -1.08 -0.11 0.00 -1.81 0.00 0.00 61.98 59.20 1jkn s VAL 137 Cb -0.15 -0.55 0.06 0.00 0.56 0.00 0.00 36.38 36.29 1jkn s VAL 137 CO 0.09 -0.47 1.09 0.42 -0.31 0.00 0.00 175.10 175.92 1jkn s THR 138 N -1.59 3.29 0.50 5.32 -4.23 -1.26 0.11 115.64 117.78 1jkn s THR 138 Ca -0.11 0.42 0.33 0.00 -1.18 0.00 0.00 61.69 61.16 1jkn s THR 138 Cb -0.09 -2.90 0.33 0.00 1.34 0.00 0.00 72.50 71.19 1jkn s THR 138 CO -0.01 -0.54 2.01 1.55 -0.54 0.00 0.00 174.62 177.10 1jkn h PRO 139 N -1.11 0.00 0.05 3.99 0.13 -1.95 0.18 132.00 133.30 1jkn h PRO 139 Ca -0.44 0.00 -0.32 0.00 -0.87 0.00 0.00 66.00 64.37 1jkn h PRO 139 Cb 1.23 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.33 1jkn h PRO 139 CO 0.51 0.00 -1.82 0.39 -0.23 0.00 0.00 178.00 176.85 1jkn n GLU 140 N -2.81 0.69 -0.01 0.86 -0.58 -1.26 -3.48 120.64 114.04 1jkn n GLU 140 Ca -0.02 0.29 -0.13 0.00 -0.42 0.00 0.00 57.16 56.88 1jkn n GLU 140 Cb 0.21 -1.76 -0.10 0.00 -0.57 0.00 0.00 31.44 29.22 1jkn n GLU 140 CO 0.00 0.00 0.00 1.96 -0.48 0.00 0.00 177.13 178.61 1jkn h GLN 141 N 0.03 -0.04 -0.59 3.49 1.08 -1.11 -2.85 115.11 115.12 1jkn h GLN 141 Ca -0.34 0.00 0.17 0.00 -1.45 0.00 0.00 58.65 57.03 1jkn h GLN 141 Cb 2.02 0.01 -0.02 0.00 -0.05 0.00 0.00 27.48 29.44 1jkn h GLN 141 CO 0.09 0.54 0.42 1.25 -0.95 0.00 0.00 178.83 180.18 1jkn h LEU 142 N -0.68 0.03 -1.20 1.46 5.85 -0.97 1.04 115.31 120.84 1jkn h LEU 142 Ca -0.00 0.00 -0.08 0.00 0.84 0.00 0.00 57.88 58.64 1jkn h LEU 142 Cb 0.61 -0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.62 1jkn h LEU 142 CO 0.01 0.01 -0.37 0.40 -0.34 0.00 0.00 178.44 178.15 1jkn h ILE 143 N 0.03 1.10 0.00 4.05 1.08 -1.57 -0.28 117.51 121.92 1jkn h ILE 143 Ca 0.28 -1.36 0.00 0.00 -0.39 0.00 0.00 64.86 63.40 1jkn h ILE 143 Cb 1.09 1.77 0.00 0.00 -3.07 0.00 0.00 36.82 36.60 1jkn h ILE 143 CO -0.01 0.37 -0.14 -0.78 -0.69 0.00 0.00 178.15 176.89 1jkn h ASP 144 N 0.00 0.00 0.22 1.72 1.82 0.13 -3.27 116.42 117.04 1jkn h ASP 144 Ca -0.00 -0.02 -0.35 0.00 -0.39 0.00 0.00 57.03 56.27 1jkn h ASP 144 Cb 0.74 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 40.74 1jkn h ASP 144 CO 0.05 0.01 -1.82 -0.07 -1.61 0.00 0.00 179.24 175.80 1jkn h LEU 145 N 0.00 0.47-10.20 2.28 3.38 -0.54 -3.47 115.31 107.23 1jkn h LEU 145 Ca 0.00 -0.84 -0.50 0.00 0.09 0.00 0.00 57.88 56.63 1jkn h LEU 145 Cb 0.88 -0.15 0.21 0.00 0.09 0.00 0.00 40.66 41.68 1jkn h LEU 145 CO 0.00 1.73 0.11 0.41 0.09 0.00 0.00 178.44 180.77 1jkn n THR 146 N -3.50 0.00 -3.06 0.22 -1.04 -0.19 -4.47 114.28 102.24 1jkn n THR 146 Ca -0.26 -0.12 -0.25 0.00 -2.04 0.00 0.00 64.05 61.38 1jkn n THR 146 Cb 1.06 -0.98 -0.00 0.00 -1.82 0.00 0.00 70.33 68.59 1jkn n THR 146 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 1jkn s VAL 147 N -2.57 4.91 0.46 12.58 0.11 -1.26 -4.86 120.40 129.78 1jkn s VAL 147 Ca 0.67 -0.23 0.23 0.00 -2.93 0.00 0.00 61.98 59.72 1jkn s VAL 147 Cb -0.23 -3.82 0.42 0.00 -1.53 0.00 0.00 36.38 31.21 1jkn s VAL 147 CO 0.60 -0.64 1.87 -0.33 -3.33 0.00 0.00 175.10 173.27 1jkn h GLU 148 N 0.52 0.25 -0.33 1.54 5.08 -1.95 0.33 114.58 120.01 1jkn h GLU 148 Ca -0.48 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 57.86 1jkn h GLU 148 Cb 1.22 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 30.41 1jkn h GLU 148 CO 0.61 0.16 0.00 1.97 -1.00 0.00 0.00 179.01 180.75 1jkn n PHE 149 N -4.43 0.41 -0.65 4.33 1.16 -1.26 -3.69 117.46 113.33 1jkn n PHE 149 Ca 0.19 -0.20 0.00 0.00 -1.87 0.00 0.00 57.45 55.57 1jkn n PHE 149 Cb 0.79 -0.02 0.00 0.00 -1.61 0.00 0.00 39.48 38.64 1jkn n PHE 149 CO 0.00 0.00 0.00 1.63 -1.87 0.00 0.00 176.76 176.52 1jkn n LYS 150 N 0.32 0.13 0.28 3.97 5.02 0.98 -4.11 118.16 124.74 1jkn n LYS 150 Ca 0.10 -0.06 -0.15 0.00 -2.02 0.00 0.00 58.31 56.17 1jkn n LYS 150 Cb 0.27 -0.47 -0.08 0.00 -0.02 0.00 0.00 35.03 34.73 1jkn n LYS 150 CO 0.00 0.00 0.00 0.87 -0.52 0.00 0.00 177.40 177.75 1jkn h LYS 151 N 0.00 -0.85 -0.43 1.97 1.57 -1.14 -0.93 116.57 116.77 1jkn h LYS 151 Ca 0.00 0.06 0.01 0.00 -1.87 0.00 0.00 60.65 58.85 1jkn h LYS 151 Cb 0.32 0.19 -0.02 0.00 0.08 0.00 0.00 32.23 32.80 1jkn h LYS 151 CO 0.00 -0.57 0.27 -1.00 -0.57 0.00 0.00 179.45 177.59 1jkn h PRO 152 N -0.88 0.54 -0.31 3.15 0.13 -1.84 0.58 132.00 133.37 1jkn h PRO 152 Ca -0.06 -0.03 0.09 0.00 -0.87 0.00 0.00 66.00 65.12 1jkn h PRO 152 Cb 0.75 -0.12 -0.01 0.00 0.13 0.00 0.00 31.00 31.74 1jkn h PRO 152 CO -0.01 0.36 0.26 0.28 -0.23 0.00 0.00 178.00 178.66 1jkn h VAL 153 N 0.56 0.63 0.00 1.56 2.07 -1.74 0.57 116.25 119.90 1jkn h VAL 153 Ca 0.16 0.00 -0.17 0.00 0.82 0.00 0.00 66.70 67.51 1jkn h VAL 153 Cb -0.04 0.80 -0.03 0.00 -1.52 0.00 0.00 31.29 30.51 1jkn h VAL 153 CO -0.05 0.00 -1.14 -1.22 0.02 0.00 0.00 177.57 175.18 1jkn n TYR 154 N -4.10 0.83 -0.27 1.57 4.02 -0.36 -3.78 117.16 115.08 1jkn n TYR 154 Ca 0.05 0.36 0.27 0.00 -0.01 0.00 0.00 57.90 58.57 1jkn n TYR 154 Cb 0.43 -0.96 0.64 0.00 -0.02 0.00 0.00 39.34 39.43 1jkn n TYR 154 CO 0.00 0.00 0.00 0.87 -1.01 0.00 0.00 176.86 176.72 1jkn h LYS 155 N -1.00 0.17 -0.27 -0.72 1.57 0.40 0.48 116.57 117.20 1jkn h LYS 155 Ca -0.26 -0.01 -0.04 0.00 -1.87 0.00 0.00 60.65 58.47 1jkn h LYS 155 Cb 1.07 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 33.33 1jkn h LYS 155 CO -0.16 0.11 0.00 1.49 -0.57 0.00 0.00 179.45 180.33 1jkn h GLU 156 N 0.18 0.48 -0.07 3.15 4.57 -1.06 0.39 114.58 122.22 1jkn h GLU 156 Ca 0.52 -0.15 0.02 0.00 -1.18 0.00 0.00 59.36 58.57 1jkn h GLU 156 Cb 1.72 -0.04 -0.02 0.00 -0.16 0.00 0.00 28.75 30.25 1jkn h GLU 156 CO -0.12 0.64 -0.04 0.28 -1.18 0.00 0.00 179.01 178.59 1jkn h VAL 157 N 0.27 0.86 -0.10 0.32 2.07 -0.18 0.53 116.25 120.01 1jkn h VAL 157 Ca 0.08 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.60 1jkn h VAL 157 Cb 0.42 0.86 -0.00 0.00 -1.52 0.00 0.00 31.29 31.05 1jkn h VAL 157 CO 0.01 0.00 0.05 -0.07 0.02 0.00 0.00 177.57 177.59 1jkn h LEU 158 N -0.05 0.13 -0.64 2.57 3.38 -1.12 -1.08 115.31 118.49 1jkn h LEU 158 Ca 0.04 -0.09 0.13 0.00 0.09 0.00 0.00 57.88 58.06 1jkn h LEU 158 Cb 0.11 -0.03 -0.10 0.00 0.09 0.00 0.00 40.66 40.73 1jkn h LEU 158 CO -0.10 0.18 0.05 -1.28 0.09 0.00 0.00 178.44 177.38 1jkn h SER 159 N 0.07 -0.18 0.58 -0.43 0.87 0.16 1.63 113.55 116.25 1jkn h SER 159 Ca 0.04 0.15 -0.04 0.00 -1.23 0.00 0.00 61.79 60.70 1jkn h SER 159 Cb 0.08 0.24 -0.01 0.00 -0.44 0.00 0.00 62.40 62.27 1jkn h SER 159 CO -0.01 -0.08 -0.21 0.58 -0.53 0.00 0.00 176.83 176.59 1jkn h VAL 160 N 0.16 0.67 -0.53 2.23 2.07 -0.62 -2.40 116.25 117.84 1jkn h VAL 160 Ca 0.34 -0.89 0.00 0.00 0.82 0.00 0.00 66.70 66.96 1jkn h VAL 160 Cb 0.55 1.57 0.00 0.00 -1.52 0.00 0.00 31.29 31.89 1jkn h VAL 160 CO -0.51 0.20 0.00 0.49 0.02 0.00 0.00 177.57 177.78 1jkn n PHE 161 N -3.61 0.71 0.10 1.57 3.72 0.20 -4.60 117.46 115.55 1jkn n PHE 161 Ca -0.01 -0.39 -0.14 0.00 -0.05 0.00 0.00 57.45 56.86 1jkn n PHE 161 Cb 0.34 -0.00 -0.07 0.00 -0.94 0.00 0.00 39.48 38.81 1jkn n PHE 161 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1jkn h ALA 162 N 3.98 -0.68 -0.08 4.37 0.00 0.26 -0.14 119.26 126.97 1jkn h ALA 162 Ca 0.00 -0.06 0.02 0.00 0.00 0.00 0.00 54.91 54.87 1jkn h ALA 162 Cb 0.94 0.67 -0.00 0.00 0.00 0.00 0.00 17.79 19.40 1jkn h ALA 162 CO 0.00 -0.95 0.18 -1.00 0.00 0.00 0.00 179.25 177.48 1jkn h PRO 163 N -0.61 0.00 0.00 0.00 0.13 -1.81 0.26 132.00 129.97 1jkn h PRO 163 Ca 0.03 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.16 1jkn h PRO 163 Cb 0.65 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.78 1jkn h PRO 163 CO -0.25 0.00 -0.72 0.72 -0.23 0.00 0.00 178.00 177.52 1jkn n HIS 164 N -3.33 0.43 0.67 1.56 8.25 -0.31 -5.22 115.22 117.27 1jkn n HIS 164 Ca -0.01 0.12 0.08 0.00 -0.26 0.00 0.00 57.72 57.66 1jkn n HIS 164 Cb 0.27 -0.56 0.07 0.00 1.12 0.00 0.00 29.99 30.88 1jkn n HIS 164 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26