#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wnj s ILE 2 N 0.00 4.79 -1.20 -0.61 2.07 -1.26 -4.89 121.20 120.10 1wnj s ILE 2 Ca 0.00 0.70 -0.12 0.00 -1.41 0.00 0.00 60.65 59.82 1wnj s ILE 2 Cb 0.00 -3.63 -0.06 0.00 0.13 0.00 0.00 42.46 38.89 1wnj s ILE 2 CO 0.00 -0.20 2.32 -2.11 -1.91 0.00 0.00 174.94 173.04 1wnj n ARG 3 N -0.45 2.57 -4.03 3.50 -4.01 -1.26 -4.74 116.66 108.24 1wnj n ARG 3 Ca 0.02 -2.01 -0.12 0.00 -1.04 0.00 0.00 57.85 54.69 1wnj n ARG 3 Cb 0.53 -2.85 -0.04 0.00 -3.04 0.00 0.00 32.46 27.06 1wnj n ARG 3 CO 0.00 0.00 0.00 1.41 -3.04 0.00 0.00 177.63 176.00 1wnj s MET 4 N 3.38 1.80 0.47 2.89 1.75 -1.26 -5.14 119.30 123.20 1wnj s MET 4 Ca 0.53 -1.56 -0.24 0.00 -1.25 0.00 0.00 55.69 53.17 1wnj s MET 4 Cb 0.14 0.46 -0.07 0.00 2.84 0.00 0.00 34.83 38.20 1wnj s MET 4 CO -0.02 -0.76 1.33 0.00 -0.65 0.00 0.00 175.02 174.92 1wnj s ALA 5 N -3.32 3.06 0.09 4.11 0.00 -1.26 -5.02 121.76 119.41 1wnj s ALA 5 Ca 0.27 1.27 -0.04 0.00 0.00 0.00 0.00 51.96 53.46 1wnj s ALA 5 Cb -0.01 -3.52 -0.03 0.00 0.00 0.00 0.00 23.12 19.57 1wnj s ALA 5 CO 0.15 -1.07 0.08 0.99 0.00 0.00 0.00 175.76 175.92 1wnj s THR 6 N -1.31 0.15 0.13 0.00 2.01 -1.26 -5.00 115.64 110.36 1wnj s THR 6 Ca 0.64 -1.64 0.01 0.00 0.31 0.00 0.00 61.69 61.02 1wnj s THR 6 Cb -0.39 -1.66 -0.01 0.00 0.01 0.00 0.00 72.50 70.46 1wnj s THR 6 CO 0.48 -0.69 0.05 0.29 -0.69 0.00 0.00 174.62 174.06 1wnj n LYS 7 N -0.02 0.75 -4.25 4.92 5.02 -0.89 -5.05 118.16 118.64 1wnj n LYS 7 Ca -0.11 -1.10 -0.19 0.00 -2.02 0.00 0.00 58.31 54.88 1wnj n LYS 7 Cb 0.62 0.63 -0.12 0.00 -0.02 0.00 0.00 35.03 36.14 1wnj n LYS 7 CO 0.00 0.00 0.00 0.96 -0.52 0.00 0.00 177.40 177.84 1wnj s ILE 8 N -2.07 1.14 -1.27 -0.18 -0.00 -1.26 -3.23 121.20 114.33 1wnj s ILE 8 Ca 0.07 -1.20 -0.12 0.00 -0.00 0.00 0.00 60.65 59.40 1wnj s ILE 8 Cb 0.00 -1.07 0.15 0.00 -0.00 0.00 0.00 42.46 41.54 1wnj s ILE 8 CO 0.05 -0.13 1.74 -0.67 -0.00 0.00 0.00 174.94 175.94 1wnj n ASP 9 N 1.50 5.04 -0.26 4.36 -0.08 -0.25 -4.82 116.55 122.04 1wnj n ASP 9 Ca -0.20 -3.04 0.06 0.00 -1.51 0.00 0.00 54.79 50.10 1wnj n ASP 9 Cb 0.54 -1.54 0.19 0.00 2.34 0.00 0.00 41.12 42.65 1wnj n ASP 9 CO 0.00 0.00 0.00 0.50 0.12 0.00 0.00 177.20 177.82 1wnj h LYS 10 N 6.34 0.39 -0.04 -0.67 3.11 -1.97 0.12 116.57 123.84 1wnj h LYS 10 Ca 0.38 -0.02 -0.01 0.00 -2.81 0.00 0.00 60.65 58.20 1wnj h LYS 10 Cb 0.73 -0.09 -0.00 0.00 -1.00 0.00 0.00 32.23 31.87 1wnj h LYS 10 CO 1.51 0.26 0.01 0.93 -2.81 0.00 0.00 179.45 179.34 1wnj h GLU 11 N 0.40 0.07 -0.18 1.90 4.39 -1.99 0.78 114.58 119.96 1wnj h GLU 11 Ca 0.42 -0.02 -0.13 0.00 0.34 0.00 0.00 59.36 59.97 1wnj h GLU 11 Cb 0.66 -0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 29.29 1wnj h GLU 11 CO -0.43 0.32 -0.43 0.00 -1.16 0.00 0.00 179.01 177.32 1wnj h ALA 12 N 0.75 0.94 -0.06 3.43 0.00 -1.84 -2.85 119.26 119.62 1wnj h ALA 12 Ca 0.01 -0.44 -0.23 0.00 0.00 0.00 0.00 54.91 54.25 1wnj h ALA 12 Cb 0.29 -0.10 0.01 0.00 0.00 0.00 0.00 17.79 17.99 1wnj h ALA 12 CO 0.00 0.63 -0.89 0.00 0.00 0.00 0.00 179.25 179.00 1wnj h ARG 14 N 0.38 0.00 0.89 0.00 2.43 -0.69 -1.15 114.38 116.23 1wnj h ARG 14 Ca -0.08 0.00 -0.04 0.00 -0.81 0.00 0.00 59.98 59.05 1wnj h ARG 14 Cb 1.52 0.00 0.01 0.00 -0.42 0.00 0.00 29.97 31.08 1wnj h ARG 14 CO 0.17 0.00 -0.43 0.00 -1.51 0.00 0.00 179.97 178.20 1wnj h ALA 15 N 2.00 -1.27 -0.84 2.80 0.00 -1.47 0.19 119.26 120.66 1wnj h ALA 15 Ca 0.00 -0.26 -0.03 0.00 0.00 0.00 0.00 54.91 54.62 1wnj h ALA 15 Cb 0.01 0.46 -0.04 0.00 0.00 0.00 0.00 17.79 18.22 1wnj h ALA 15 CO -0.00 -1.18 0.41 0.00 0.00 0.00 0.00 179.25 178.47 1wnj h ALA 16 N -1.40 1.09 -0.69 0.00 0.00 -1.61 -1.74 119.26 114.90 1wnj h ALA 16 Ca -0.12 -0.16 0.04 0.00 0.00 0.00 0.00 54.91 54.66 1wnj h ALA 16 Cb 0.92 -0.33 -0.04 0.00 0.00 0.00 0.00 17.79 18.33 1wnj h ALA 16 CO 0.20 0.65 0.45 -0.92 0.00 0.00 0.00 179.25 179.63 1wnj h TYR 17 N 1.20 0.79 -0.44 0.00 5.03 -1.18 -1.92 116.97 120.45 1wnj h TYR 17 Ca 0.29 0.02 -0.01 0.00 2.58 0.00 0.00 58.73 61.60 1wnj h TYR 17 Cb 0.12 -0.26 -0.02 0.00 1.55 0.00 0.00 36.73 38.11 1wnj h TYR 17 CO 0.01 0.46 0.22 -0.97 -1.32 0.00 0.00 178.16 176.56 1wnj h ASN 18 N 0.82 0.57 0.56 -2.11 -1.24 0.31 0.16 115.58 114.64 1wnj h ASN 18 Ca 0.27 -0.12 -0.02 0.00 0.71 0.00 0.00 56.30 57.14 1wnj h ASN 18 Cb 0.08 -0.15 -0.01 0.00 0.73 0.00 0.00 38.32 38.97 1wnj h ASN 18 CO -0.08 0.53 -0.41 -0.07 -1.29 0.00 0.00 177.43 176.10 1wnj h LEU 19 N 0.57 -1.08 -1.56 0.34 4.07 -1.25 0.06 115.31 116.46 1wnj h LEU 19 Ca 0.15 0.07 0.05 0.00 0.08 0.00 0.00 57.88 58.23 1wnj h LEU 19 Cb 0.10 0.33 -0.03 0.00 1.08 0.00 0.00 40.66 42.15 1wnj h LEU 19 CO -0.02 -0.60 0.36 0.58 -1.08 0.00 0.00 178.44 177.69 1wnj h VAL 20 N -0.93 1.02 -0.42 1.22 2.07 -1.26 -0.73 116.25 117.21 1wnj h VAL 20 Ca -0.07 -0.19 -0.12 0.00 0.82 0.00 0.00 66.70 67.14 1wnj h VAL 20 Cb 0.77 0.41 -0.01 0.00 -1.52 0.00 0.00 31.29 30.94 1wnj h VAL 20 CO 0.03 0.10 -0.20 -0.09 0.02 0.00 0.00 177.57 177.43 1wnj h ARG 21 N 0.55 0.84 -6.79 1.57 2.43 -0.52 -3.44 114.38 109.02 1wnj h ARG 21 Ca 0.23 -0.34 -0.52 0.00 -0.81 0.00 0.00 59.98 58.54 1wnj h ARG 21 Cb 0.22 -0.04 0.06 0.00 -0.42 0.00 0.00 29.97 29.78 1wnj h ARG 21 CO -0.06 0.97 0.69 0.34 -1.51 0.00 0.00 179.97 180.40 1wnj s ASP 22 N -6.73 6.73 0.04 -3.80 2.15 -0.01 -4.93 116.67 110.12 1wnj s ASP 22 Ca -0.10 2.64 0.27 0.00 0.43 0.00 0.00 52.55 55.79 1wnj s ASP 22 Cb 0.13 -2.63 0.90 0.00 -0.30 0.00 0.00 42.92 41.01 1wnj s ASP 22 CO 0.84 -0.61 1.71 0.47 -0.17 0.00 0.00 175.17 177.41 1wnj n ASP 23 N 1.71 0.31 -1.11 -0.34 9.92 -1.26 -3.55 116.55 122.22 1wnj n ASP 23 Ca 0.04 0.26 0.12 0.00 -0.53 0.00 0.00 54.79 54.68 1wnj n ASP 23 Cb 0.41 -0.27 0.25 0.00 -0.64 0.00 0.00 41.12 40.87 1wnj n ASP 23 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1wnj n GLY 24 N 1.46 1.65 3.80 0.44 0.00 -1.26 -4.95 105.19 106.33 1wnj n GLY 24 Ca 0.06 -0.71 -0.38 0.00 0.00 0.00 0.00 46.02 44.99 1wnj n GLY 24 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1wnj s SER 25 N -1.42 7.21 0.15 1.61 0.15 -1.23 -4.98 113.70 115.20 1wnj s SER 25 Ca 0.39 1.50 0.09 0.00 0.70 0.00 0.00 55.95 58.63 1wnj s SER 25 Cb 0.22 -2.45 -0.16 0.00 -1.71 0.00 0.00 66.02 61.93 1wnj s SER 25 CO 0.31 0.16 1.30 0.00 1.20 0.00 0.00 173.24 176.21 1wnj h ALA 26 N 4.05 0.42 -2.33 5.45 0.00 -1.92 -3.43 119.26 121.50 1wnj h ALA 26 Ca -0.48 -0.83 -0.55 0.00 0.00 0.00 0.00 54.91 53.05 1wnj h ALA 26 Cb 1.20 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.85 1wnj h ALA 26 CO 0.65 1.13 0.76 0.08 0.00 0.00 0.00 179.25 181.87 1wnj s VAL 27 N -2.76 4.05 -0.03 0.00 1.01 -1.26 -4.29 120.40 117.12 1wnj s VAL 27 Ca 0.01 1.39 0.05 0.00 0.00 0.00 0.00 61.98 63.44 1wnj s VAL 27 Cb 0.09 -3.90 -0.07 0.00 0.00 0.00 0.00 36.38 32.51 1wnj s VAL 27 CO 0.81 -0.01 0.07 2.30 0.00 0.00 0.00 175.10 178.27 1wnj n ILE 28 N 4.66 0.15 -4.59 2.22 -6.64 -0.05 -4.18 119.36 110.93 1wnj n ILE 28 Ca 0.12 -0.16 -0.25 0.00 -1.77 0.00 0.00 62.75 60.69 1wnj n ILE 28 Cb 0.45 -0.18 -0.14 0.00 -1.44 0.00 0.00 39.64 38.33 1wnj n ILE 28 CO 0.00 0.00 0.00 -1.66 -1.77 0.00 0.00 176.55 173.12 1wnj s TRP 29 N -2.26 1.73 0.09 4.28 1.48 -0.60 -0.90 118.94 122.78 1wnj s TRP 29 Ca -0.02 -0.37 0.02 0.00 -1.06 0.00 0.00 56.10 54.66 1wnj s TRP 29 Cb 0.03 -1.03 -0.04 0.00 -1.16 0.00 0.00 33.47 31.27 1wnj s TRP 29 CO 0.21 0.09 -0.07 0.08 -4.06 0.00 0.00 176.95 173.20 1wnj s VAL 30 N -0.82 0.69 0.20 -0.66 1.01 -0.08 -0.82 120.40 119.91 1wnj s VAL 30 Ca 0.07 -1.84 0.11 0.00 0.00 0.00 0.00 61.98 60.32 1wnj s VAL 30 Cb -0.09 -1.56 -0.04 0.00 0.00 0.00 0.00 36.38 34.68 1wnj s VAL 30 CO 0.02 -0.81 -0.22 0.42 0.00 0.00 0.00 175.10 174.51 1wnj s THR 31 N -3.36 2.49 -0.11 3.92 -4.23 -0.01 -0.79 115.64 113.55 1wnj s THR 31 Ca 0.09 -1.99 0.01 0.00 -1.18 0.00 0.00 61.69 58.62 1wnj s THR 31 Cb 0.03 -2.20 0.02 0.00 1.34 0.00 0.00 72.50 71.69 1wnj s THR 31 CO -0.04 -0.13 -0.13 -0.36 -0.54 0.00 0.00 174.62 173.43 1wnj s PHE 32 N -1.71 1.81 0.52 3.99 0.08 0.49 -0.53 117.98 122.63 1wnj s PHE 32 Ca 0.22 -0.88 0.07 0.00 0.12 0.00 0.00 56.93 56.45 1wnj s PHE 32 Cb -0.08 -1.36 0.04 0.00 -0.57 0.00 0.00 43.02 41.05 1wnj s PHE 32 CO 0.11 -0.50 0.48 0.15 -0.10 0.00 0.00 175.22 175.36 1wnj s LYS 33 N 1.23 2.32 0.20 0.44 -0.14 0.72 -2.73 119.74 121.79 1wnj s LYS 33 Ca -0.02 -1.83 0.10 0.00 -1.36 0.00 0.00 55.97 52.85 1wnj s LYS 33 Cb -0.14 -2.28 -0.04 0.00 -1.68 0.00 0.00 37.83 33.69 1wnj s LYS 33 CO -0.04 -0.58 -0.15 0.71 -0.76 0.00 0.00 175.35 174.52 1wnj s TYR 34 N -2.68 2.48 0.16 3.18 1.51 -1.26 -0.59 117.35 120.14 1wnj s TYR 34 Ca 0.43 -0.28 -0.03 0.00 -1.01 0.00 0.00 57.07 56.18 1wnj s TYR 34 Cb -0.03 -1.19 -0.03 0.00 -0.11 0.00 0.00 41.96 40.60 1wnj s TYR 34 CO 0.27 0.54 0.15 0.34 -1.11 0.00 0.00 175.55 175.73 1wnj s ASP 35 N -2.93 0.19 0.00 2.29 2.15 -0.71 -4.86 116.67 112.80 1wnj s ASP 35 Ca 0.25 -1.17 0.00 0.00 0.43 0.00 0.00 52.55 52.06 1wnj s ASP 35 Cb -0.08 0.36 0.00 0.00 -0.30 0.00 0.00 42.92 42.90 1wnj s ASP 35 CO 0.14 -0.81 0.00 0.61 -0.17 0.00 0.00 175.17 174.93 1wnj n GLY 36 N -0.18 0.00 2.64 2.66 0.00 -1.26 -0.70 105.19 108.36 1wnj n GLY 36 Ca -0.04 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.90 1wnj n GLY 36 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1wnj n SER 37 N 0.00 2.25 -3.50 1.61 3.41 -1.26 -4.75 113.62 111.37 1wnj n SER 37 Ca 0.00 -2.62 -0.10 0.00 -0.26 0.00 0.00 58.87 55.89 1wnj n SER 37 Cb 0.00 -0.48 -0.02 0.00 -0.26 0.00 0.00 64.21 63.45 1wnj n SER 37 CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 175.04 175.16 1wnj s THR 38 N -3.85 0.00 -0.11 6.66 -1.32 0.13 -2.09 115.64 115.06 1wnj s THR 38 Ca 0.32 -1.25 -0.05 0.00 -1.21 0.00 0.00 61.69 59.51 1wnj s THR 38 Cb 0.38 -2.45 -0.04 0.00 -1.51 0.00 0.00 72.50 68.89 1wnj s THR 38 CO -0.02 0.00 0.07 -0.63 -2.21 0.00 0.00 174.62 171.83 1wnj s ILE 39 N -3.31 4.91 0.11 5.08 -1.09 -1.20 -1.74 121.20 123.96 1wnj s ILE 39 Ca 0.20 -0.02 0.02 0.00 -2.23 0.00 0.00 60.65 58.62 1wnj s ILE 39 Cb -0.03 -3.11 -0.04 0.00 -1.58 0.00 0.00 42.46 37.70 1wnj s ILE 39 CO 0.12 0.61 -0.06 0.68 -1.23 0.00 0.00 174.94 175.05 1wnj s VAL 40 N -0.90 0.70 0.50 2.92 -7.23 0.24 -1.09 120.40 115.53 1wnj s VAL 40 Ca 0.14 -1.94 -0.21 0.00 -1.81 0.00 0.00 61.98 58.16 1wnj s VAL 40 Cb -0.12 -1.74 -0.07 0.00 0.56 0.00 0.00 36.38 35.01 1wnj s VAL 40 CO 0.03 -0.82 1.10 -2.16 -0.31 0.00 0.00 175.10 172.94 1wnj s PRO 41 N -3.84 3.63 0.00 4.82 0.04 -1.26 -0.20 135.00 138.18 1wnj s PRO 41 Ca 0.13 1.55 0.00 0.00 0.04 0.00 0.00 61.00 62.72 1wnj s PRO 41 Cb 0.05 -2.14 0.00 0.00 0.04 0.00 0.00 34.50 32.45 1wnj s PRO 41 CO -0.04 -0.61 0.00 0.41 0.04 0.00 0.00 177.00 176.81 1wnj n GLY 42 N 0.09 4.38 3.73 0.56 0.00 0.31 -4.54 105.19 109.71 1wnj n GLY 42 Ca 0.10 -1.75 -0.30 0.00 0.00 0.00 0.00 46.02 44.07 1wnj n GLY 42 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1wnj s GLU 43 N 3.49 1.42 0.20 1.61 0.41 -1.26 -4.70 118.70 119.86 1wnj s GLU 43 Ca 0.00 0.83 -0.06 0.00 -0.41 0.00 0.00 54.97 55.33 1wnj s GLU 43 Cb 0.00 -1.83 -0.02 0.00 -1.78 0.00 0.00 34.13 30.50 1wnj s GLU 43 CO 0.00 -2.13 0.26 1.14 -0.49 0.00 0.00 175.26 174.03 1wnj s GLN 44 N -4.95 1.27 0.01 1.61 -2.07 -1.26 -0.83 119.66 113.44 1wnj s GLN 44 Ca 0.63 -1.41 -0.28 0.00 -1.82 0.00 0.00 55.36 52.47 1wnj s GLN 44 Cb -0.18 0.35 0.10 0.00 -1.09 0.00 0.00 33.01 32.20 1wnj s GLN 44 CO 0.57 -0.46 1.25 0.20 -1.32 0.00 0.00 175.29 175.52 1wnj s GLY 45 N -3.07 -0.23 -0.05 2.60 0.00 0.00 -4.97 107.32 101.61 1wnj s GLY 45 Ca 0.28 0.28 0.07 0.00 0.00 0.00 0.00 44.72 45.36 1wnj s GLY 45 CO 0.08 2.62 0.09 0.00 0.00 0.00 0.00 173.10 175.88 1wnj n ALA 46 N -0.68 2.01 -2.98 3.20 0.00 -1.26 -0.87 120.51 119.92 1wnj n ALA 46 Ca -0.03 -0.37 -0.34 0.00 0.00 0.00 0.00 53.44 52.70 1wnj n ALA 46 Cb 0.61 -0.05 -0.12 0.00 0.00 0.00 0.00 19.45 19.88 1wnj n ALA 46 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 1wnj s GLU 47 N -2.33 3.66 0.00 0.00 -6.30 -1.26 -4.77 118.70 107.71 1wnj s GLU 47 Ca -0.03 -0.52 0.28 0.00 -2.50 0.00 0.00 54.97 52.19 1wnj s GLU 47 Cb 0.03 -2.94 1.04 0.00 0.00 0.00 0.00 34.13 32.27 1wnj s GLU 47 CO 0.32 0.21 1.77 0.98 0.02 0.00 0.00 175.26 178.56 1wnj n TYR 48 N 3.63 0.00 -0.37 5.30 9.36 -1.26 -3.78 117.16 130.04 1wnj n TYR 48 Ca -0.17 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.05 1wnj n TYR 48 Cb 0.52 -0.34 0.14 0.00 -0.63 0.00 0.00 39.34 39.03 1wnj n TYR 48 CO 0.00 0.00 0.00 0.37 0.22 0.00 0.00 176.86 177.45 1wnj h GLN 49 N 0.14 1.22 0.00 2.98 4.15 -2.02 0.23 115.11 121.81 1wnj h GLN 49 Ca 0.00 -0.07 -0.02 0.00 0.77 0.00 0.00 58.65 59.33 1wnj h GLN 49 Cb 0.45 -0.28 -0.00 0.00 0.21 0.00 0.00 27.48 27.87 1wnj h GLN 49 CO 0.00 0.81 -0.08 0.45 -1.93 0.00 0.00 178.83 178.07 1wnj h HIS 50 N 1.26 0.00 -0.37 3.99 3.86 -2.00 -2.57 115.15 119.32 1wnj h HIS 50 Ca 0.40 0.00 -0.09 0.00 -1.16 0.00 0.00 60.37 59.52 1wnj h HIS 50 Cb 0.01 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 28.47 1wnj h HIS 50 CO -0.00 0.08 -0.15 0.35 0.86 0.00 0.00 177.93 179.07 1wnj h PHE 51 N 0.00 0.74 -0.98 2.45 3.04 -1.14 -0.84 116.94 120.21 1wnj h PHE 51 Ca -0.00 -0.14 0.01 0.00 3.98 0.00 0.00 57.97 61.82 1wnj h PHE 51 Cb 0.39 -0.19 -0.05 0.00 2.56 0.00 0.00 35.95 38.66 1wnj h PHE 51 CO 0.00 0.78 0.65 0.82 -2.02 0.00 0.00 178.31 178.54 1wnj h ILE 52 N 0.60 1.25 0.00 1.41 1.08 -1.33 -0.87 117.51 119.66 1wnj h ILE 52 Ca 0.10 -0.46 -0.04 0.00 -0.39 0.00 0.00 64.86 64.07 1wnj h ILE 52 Cb 0.60 -0.19 -0.01 0.00 -3.07 0.00 0.00 36.82 34.16 1wnj h ILE 52 CO 0.04 0.24 -0.21 1.56 -0.69 0.00 0.00 178.15 179.09 1wnj h GLN 53 N 1.33 0.00 0.00 2.37 1.08 -1.44 -3.00 115.11 115.44 1wnj h GLN 53 Ca 0.36 0.00 -0.07 0.00 -1.45 0.00 0.00 58.65 57.49 1wnj h GLN 53 Cb -0.15 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 27.27 1wnj h GLN 53 CO -0.08 0.21 -0.34 1.96 -0.95 0.00 0.00 178.83 179.63 1wnj h GLN 54 N 0.00 0.00 -7.31 1.46 1.08 0.27 -3.45 115.11 107.16 1wnj h GLN 54 Ca -0.00 0.00 -0.51 0.00 -1.45 0.00 0.00 58.65 56.69 1wnj h GLN 54 Cb 0.80 0.00 0.12 0.00 -0.05 0.00 0.00 27.48 28.34 1wnj h GLN 54 CO 0.03 0.34 0.34 0.00 -0.95 0.00 0.00 178.83 178.59 1wnj n THR 56 N -3.25 0.00 0.01 0.00 -2.24 -1.26 -5.02 114.28 102.52 1wnj n THR 56 Ca 0.09 -1.08 -0.01 0.00 -2.27 0.00 0.00 64.05 60.78 1wnj n THR 56 Cb 0.53 0.42 -0.00 0.00 -2.10 0.00 0.00 70.33 69.18 1wnj n THR 56 CO 0.00 0.00 0.00 -2.24 -0.57 0.00 0.00 175.07 172.26 1wnj h ASP 57 N 0.78 -0.04 0.00 3.42 2.03 -1.99 -3.45 116.42 117.16 1wnj h ASP 57 Ca -0.14 0.00 -0.20 0.00 -0.73 0.00 0.00 57.03 55.97 1wnj h ASP 57 Cb 0.55 0.01 -0.04 0.00 -0.83 0.00 0.00 39.33 39.02 1wnj h ASP 57 CO 0.21 0.08 -1.89 -0.67 -1.03 0.00 0.00 179.24 175.94 1wnj n ASP 58 N -2.74 1.61 -4.61 4.15 2.03 -1.26 -3.86 116.55 111.87 1wnj n ASP 58 Ca -0.01 0.00 -0.29 0.00 0.52 0.00 0.00 54.79 55.01 1wnj n ASP 58 Cb 0.02 1.01 0.20 0.00 -0.72 0.00 0.00 41.12 41.63 1wnj n ASP 58 CO 0.00 0.00 0.00 0.68 -1.92 0.00 0.00 177.20 175.96 1wnj s VAL 59 N -2.48 2.17 -0.13 5.18 -7.23 -1.26 -3.79 120.40 112.85 1wnj s VAL 59 Ca -0.06 0.05 0.02 0.00 -1.81 0.00 0.00 61.98 60.18 1wnj s VAL 59 Cb 0.05 -2.33 0.01 0.00 0.56 0.00 0.00 36.38 34.67 1wnj s VAL 59 CO 0.57 -0.07 -0.20 0.00 -0.31 0.00 0.00 175.10 175.09 1wnj s ARG 60 N -4.73 2.83 0.17 4.82 3.03 -1.26 -1.61 118.95 122.20 1wnj s ARG 60 Ca 0.66 -0.79 0.06 0.00 2.03 0.00 0.00 55.73 57.70 1wnj s ARG 60 Cb -0.21 -2.31 -0.04 0.00 -1.03 0.00 0.00 34.95 31.35 1wnj s ARG 60 CO 0.60 -0.03 -0.13 -1.17 -1.13 0.00 0.00 175.30 173.44 1wnj s LEU 61 N 0.88 2.52 0.21 -1.89 2.96 -0.37 -4.98 118.68 118.00 1wnj s LEU 61 Ca -0.06 -0.98 0.09 0.00 -0.22 0.00 0.00 54.13 52.96 1wnj s LEU 61 Cb -0.15 -0.52 -0.05 0.00 0.50 0.00 0.00 46.19 45.97 1wnj s LEU 61 CO -0.02 -0.23 -0.18 -0.36 -1.32 0.00 0.00 176.35 174.24 1wnj s PHE 62 N -2.97 1.95 -0.08 5.38 0.40 -1.10 -0.37 117.98 121.18 1wnj s PHE 62 Ca 0.18 -0.46 -0.09 0.00 -0.60 0.00 0.00 56.93 55.96 1wnj s PHE 62 Cb -0.00 -0.91 0.02 0.00 0.51 0.00 0.00 43.02 42.64 1wnj s PHE 62 CO 0.04 0.45 0.25 0.00 0.70 0.00 0.00 175.22 176.66 1wnj s ALA 63 N -2.42 -0.63 -0.22 5.36 0.00 0.07 -0.38 121.76 123.54 1wnj s ALA 63 Ca 0.22 0.63 -0.06 0.00 0.00 0.00 0.00 51.96 52.74 1wnj s ALA 63 Cb -0.04 -0.34 -0.03 0.00 0.00 0.00 0.00 23.12 22.71 1wnj s ALA 63 CO 0.09 -0.14 0.04 0.12 0.00 0.00 0.00 175.76 175.87 1wnj s PHE 64 N -0.11 3.10 -0.01 0.00 5.36 0.03 -0.15 117.98 126.20 1wnj s PHE 64 Ca -0.02 -0.34 0.02 0.00 -0.96 0.00 0.00 56.93 55.62 1wnj s PHE 64 Cb -0.03 -2.15 0.00 0.00 -0.34 0.00 0.00 43.02 40.50 1wnj s PHE 64 CO 0.01 -0.22 -0.05 0.08 -1.46 0.00 0.00 175.22 173.58 1wnj s VAL 65 N 1.16 0.44 -0.28 3.12 1.01 -0.49 -0.90 120.40 124.46 1wnj s VAL 65 Ca 0.04 -0.21 -0.29 0.00 0.00 0.00 0.00 61.98 61.52 1wnj s VAL 65 Cb -0.14 -0.39 0.01 0.00 0.00 0.00 0.00 36.38 35.85 1wnj s VAL 65 CO 0.03 0.14 1.10 -0.60 0.00 0.00 0.00 175.10 175.76 1wnj s ARG 66 N 0.06 4.13 0.21 2.72 3.52 -0.07 -1.40 118.95 128.11 1wnj s ARG 66 Ca -0.00 1.22 0.01 0.00 -0.13 0.00 0.00 55.73 56.82 1wnj s ARG 66 Cb -0.04 -3.72 -0.05 0.00 -1.56 0.00 0.00 34.95 29.58 1wnj s ARG 66 CO -0.00 -0.82 0.07 0.12 -0.81 0.00 0.00 175.30 173.86 1wnj s PHE 67 N 3.55 1.29 -0.06 5.12 2.19 -1.05 -4.90 117.98 124.13 1wnj s PHE 67 Ca 0.46 -1.17 0.02 0.00 0.33 0.00 0.00 56.93 56.58 1wnj s PHE 67 Cb -0.14 -0.73 0.01 0.00 -1.31 0.00 0.00 43.02 40.85 1wnj s PHE 67 CO 0.13 -0.37 -0.12 0.99 1.83 0.00 0.00 175.22 177.67 1wnj s THR 68 N -3.83 1.14 -0.23 0.12 2.01 -1.26 0.02 115.64 113.61 1wnj s THR 68 Ca 0.32 -0.49 -0.09 0.00 0.31 0.00 0.00 61.69 61.75 1wnj s THR 68 Cb 0.07 -1.04 0.10 0.00 0.01 0.00 0.00 72.50 71.64 1wnj s THR 68 CO 0.09 0.36 0.50 -0.89 -0.69 0.00 0.00 174.62 173.99 1wnj s THR 69 N 0.62 -0.66 0.06 -0.82 2.01 -1.26 -4.90 115.64 110.69 1wnj s THR 69 Ca -0.14 0.10 0.00 0.00 0.31 0.00 0.00 61.69 61.97 1wnj s THR 69 Cb -0.15 -0.78 0.00 0.00 0.01 0.00 0.00 72.50 71.58 1wnj s THR 69 CO 0.04 0.04 0.00 0.61 -0.69 0.00 0.00 174.62 174.62 1wnj n GLY 70 N 5.24 -4.03 3.76 4.40 0.00 -1.26 -4.83 105.19 108.47 1wnj n GLY 70 Ca -0.12 -0.67 -0.31 0.00 0.00 0.00 0.00 46.02 44.92 1wnj n GLY 70 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1wnj s ASP 71 N -0.32 4.18 0.11 1.61 1.11 -1.26 -4.46 116.67 117.63 1wnj s ASP 71 Ca 0.00 -1.51 0.01 0.00 0.18 0.00 0.00 52.55 51.23 1wnj s ASP 71 Cb 0.00 0.29 -0.00 0.00 1.07 0.00 0.00 42.92 44.27 1wnj s ASP 71 CO 0.00 -0.80 0.12 0.00 1.18 0.00 0.00 175.17 175.67 1wnj n ALA 72 N -1.28 0.05 0.00 5.23 0.00 -1.26 -4.97 120.51 118.28 1wnj n ALA 72 Ca -0.13 -0.55 0.00 0.00 0.00 0.00 0.00 53.44 52.75 1wnj n ALA 72 Cb 0.66 0.45 0.00 0.00 0.00 0.00 0.00 19.45 20.56 1wnj n ALA 72 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17 1wnj n MET 73 N -0.19 0.00 -3.84 0.00 2.81 -1.26 -4.34 117.12 110.31 1wnj n MET 73 Ca 0.01 0.21 -0.12 0.00 -1.81 0.00 0.00 57.70 56.00 1wnj n MET 73 Cb 0.19 -1.58 -0.09 0.00 -0.71 0.00 0.00 33.22 31.02 1wnj n MET 73 CO 0.00 0.00 0.00 -1.12 1.51 0.00 0.00 175.97 176.36 1wnj s SER 74 N -2.31 -0.03 0.82 7.83 0.01 -1.26 -5.16 113.70 113.60 1wnj s SER 74 Ca 0.00 -0.14 -0.11 0.00 1.31 0.00 0.00 55.95 57.01 1wnj s SER 74 Cb 0.00 0.24 0.09 0.00 0.21 0.00 0.00 66.02 66.56 1wnj s SER 74 CO 0.00 -0.40 1.14 -0.54 0.41 0.00 0.00 173.24 173.84 1wnj s LYS 75 N -1.44 1.74 0.42 12.44 1.02 -1.26 -4.92 119.74 127.75 1wnj s LYS 75 Ca -0.14 1.46 0.07 0.00 0.02 0.00 0.00 55.97 57.38 1wnj s LYS 75 Cb -0.07 -1.82 -0.06 0.00 -0.52 0.00 0.00 37.83 35.37 1wnj s LYS 75 CO 0.02 -2.08 0.11 1.03 -0.92 0.00 0.00 175.35 173.51 1wnj s ARG 76 N -4.54 2.12 -0.10 1.68 0.52 -1.26 -4.86 118.95 112.50 1wnj s ARG 76 Ca 0.66 -1.99 -0.04 0.00 -0.52 0.00 0.00 55.73 53.84 1wnj s ARG 76 Cb -0.22 -1.82 0.05 0.00 0.52 0.00 0.00 34.95 33.48 1wnj s ARG 76 CO 0.54 -0.12 0.22 0.45 0.02 0.00 0.00 175.30 176.40 1wnj s SER 77 N -3.84 0.19 -0.17 0.23 0.15 -1.26 -4.62 113.70 104.38 1wnj s SER 77 Ca 0.36 0.48 -0.00 0.00 0.70 0.00 0.00 55.95 57.49 1wnj s SER 77 Cb 0.06 0.46 0.00 0.00 -1.71 0.00 0.00 66.02 64.83 1wnj s SER 77 CO 0.19 -0.21 -0.15 -0.54 1.20 0.00 0.00 173.24 173.74 1wnj s LYS 78 N 1.89 3.18 -0.04 5.44 1.02 0.10 -4.96 119.74 126.37 1wnj s LYS 78 Ca -0.03 -0.75 -0.24 0.00 0.02 0.00 0.00 55.97 54.97 1wnj s LYS 78 Cb -0.11 -2.66 -0.04 0.00 -0.52 0.00 0.00 37.83 34.49 1wnj s LYS 78 CO -0.08 -0.07 0.71 -0.06 -0.92 0.00 0.00 175.35 174.93 1wnj s PHE 79 N 1.03 3.62 -0.23 3.18 0.40 -1.26 -2.51 117.98 122.20 1wnj s PHE 79 Ca -0.01 1.30 -0.07 0.00 -0.60 0.00 0.00 56.93 57.54 1wnj s PHE 79 Cb -0.15 -2.79 -0.03 0.00 0.51 0.00 0.00 43.02 40.56 1wnj s PHE 79 CO -0.04 0.15 0.07 0.00 0.70 0.00 0.00 175.22 176.10 1wnj s ALA 80 N 0.52 3.20 -0.38 5.36 0.00 -0.49 -1.41 121.76 128.57 1wnj s ALA 80 Ca 0.37 -1.05 -0.17 0.00 0.00 0.00 0.00 51.96 51.11 1wnj s ALA 80 Cb -0.18 -2.04 0.00 0.00 0.00 0.00 0.00 23.12 20.90 1wnj s ALA 80 CO 0.19 -0.34 0.47 -1.17 0.00 0.00 0.00 175.76 174.91 1wnj s LEU 81 N 1.35 4.52 -0.02 0.00 1.98 -1.11 -1.39 118.68 124.02 1wnj s LEU 81 Ca 0.05 -0.29 -0.08 0.00 -2.89 0.00 0.00 54.13 50.93 1wnj s LEU 81 Cb -0.15 -2.48 -0.05 0.00 0.66 0.00 0.00 46.19 44.17 1wnj s LEU 81 CO 0.04 -0.50 0.26 -0.63 -1.89 0.00 0.00 176.35 173.63 1wnj s ILE 82 N 2.27 5.30 -0.12 6.68 1.09 0.79 -0.62 121.20 136.60 1wnj s ILE 82 Ca 0.15 0.26 0.01 0.00 -1.10 0.00 0.00 60.65 59.98 1wnj s ILE 82 Cb -0.16 -3.55 0.02 0.00 -1.06 0.00 0.00 42.46 37.70 1wnj s ILE 82 CO 0.14 0.44 -0.13 -0.89 -0.10 0.00 0.00 174.94 174.39 1wnj s THR 83 N -1.22 1.39 -0.21 2.92 2.01 -0.27 -0.75 115.64 119.51 1wnj s THR 83 Ca 0.25 -0.56 -0.10 0.00 0.31 0.00 0.00 61.69 61.59 1wnj s THR 83 Cb -0.13 -1.30 -0.05 0.00 0.01 0.00 0.00 72.50 71.02 1wnj s THR 83 CO 0.13 0.42 0.13 0.86 -0.69 0.00 0.00 174.62 175.47 1wnj s TRP 84 N 1.21 3.34 -0.28 4.92 -0.11 0.50 -0.50 118.94 128.04 1wnj s TRP 84 Ca -0.02 0.23 -0.01 0.00 1.22 0.00 0.00 56.10 57.51 1wnj s TRP 84 Cb -0.14 -2.18 0.09 0.00 -1.50 0.00 0.00 33.47 29.74 1wnj s TRP 84 CO -0.05 0.17 0.07 0.42 -4.62 0.00 0.00 176.95 172.95 1wnj s ILE 85 N 0.62 0.82 0.24 5.86 1.01 -0.09 -1.24 121.20 128.43 1wnj s ILE 85 Ca 0.07 -1.18 -0.30 0.00 0.00 0.00 0.00 60.65 59.24 1wnj s ILE 85 Cb -0.12 -1.52 -0.15 0.00 0.01 0.00 0.00 42.46 40.68 1wnj s ILE 85 CO 0.01 -0.53 1.02 0.61 0.00 0.00 0.00 174.94 176.05 1wnj n GLY 86 N 4.89 -0.27 0.00 6.18 0.00 -0.63 -4.12 105.19 111.24 1wnj n GLY 86 Ca -0.04 0.40 0.05 0.00 0.00 0.00 0.00 46.02 46.42 1wnj n GLY 86 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1wnj n GLU 87 N 1.10 0.09 0.04 1.61 2.13 -1.25 -1.99 120.64 122.38 1wnj n GLU 87 Ca 0.12 0.24 -0.15 0.00 0.66 0.00 0.00 57.16 58.03 1wnj n GLU 87 Cb 0.29 -1.50 -0.14 0.00 0.27 0.00 0.00 31.44 30.36 1wnj n GLU 87 CO 0.00 0.00 0.00 -0.91 -0.41 0.00 0.00 177.13 175.81 1wnj h ASN 88 N 0.00 0.30 -2.64 4.31 -0.26 -1.85 -3.47 115.58 111.97 1wnj h ASN 88 Ca 0.00 -0.45 -0.53 0.00 -0.56 0.00 0.00 56.30 54.76 1wnj h ASN 88 Cb 0.12 -0.10 0.02 0.00 -1.06 0.00 0.00 38.32 37.30 1wnj h ASN 88 CO 0.00 1.38 1.03 0.54 -1.06 0.00 0.00 177.43 179.33 1wnj s VAL 89 N -2.62 3.07 0.89 2.81 0.11 -0.84 -4.95 120.40 118.87 1wnj s VAL 89 Ca -0.09 0.45 -0.11 0.00 -2.93 0.00 0.00 61.98 59.30 1wnj s VAL 89 Cb 0.07 -3.29 0.13 0.00 -1.53 0.00 0.00 36.38 31.76 1wnj s VAL 89 CO 0.84 -0.01 1.10 -0.55 -3.33 0.00 0.00 175.10 173.15 1wnj s SER 90 N 2.69 3.37 0.50 3.54 0.15 -1.26 -4.72 113.70 117.97 1wnj s SER 90 Ca 0.75 1.83 0.15 0.00 0.70 0.00 0.00 55.95 59.39 1wnj s SER 90 Cb -0.40 -2.43 1.19 0.00 -1.71 0.00 0.00 66.02 62.67 1wnj s SER 90 CO 0.33 -2.76 2.10 1.23 1.20 0.00 0.00 173.24 175.35 1wnj h GLY 91 N -1.63 0.01 0.95 9.45 0.00 -1.97 0.36 103.07 110.24 1wnj h GLY 91 Ca -0.47 -0.00 -0.01 0.00 0.00 0.00 0.00 47.33 46.85 1wnj h GLY 91 CO 0.49 0.00 0.15 -2.00 0.00 0.00 0.00 176.54 175.18 1wnj h LEU 92 N 0.01 0.35 -0.43 3.11 7.12 -2.00 0.12 115.31 123.58 1wnj h LEU 92 Ca 0.00 -0.09 -0.10 0.00 0.13 0.00 0.00 57.88 57.82 1wnj h LEU 92 Cb 0.09 -0.09 -0.01 0.00 -0.53 0.00 0.00 40.66 40.12 1wnj h LEU 92 CO 0.01 0.34 -0.11 1.56 -0.13 0.00 0.00 178.44 180.10 1wnj h GLN 93 N 0.33 0.83 -0.06 1.25 4.20 -1.62 -2.38 115.11 117.66 1wnj h GLN 93 Ca 0.10 -0.32 0.02 0.00 0.06 0.00 0.00 58.65 58.50 1wnj h GLN 93 Cb 0.07 -0.05 -0.00 0.00 0.30 0.00 0.00 27.48 27.80 1wnj h GLN 93 CO -0.02 0.95 0.08 -0.09 -0.67 0.00 0.00 178.83 179.08 1wnj h ARG 94 N 0.66 0.00 -0.75 1.46 2.43 -0.65 -0.42 114.38 117.11 1wnj h ARG 94 Ca 0.11 0.00 -0.04 0.00 -0.81 0.00 0.00 59.98 59.24 1wnj h ARG 94 Cb 0.65 0.00 -0.03 0.00 -0.42 0.00 0.00 29.97 30.16 1wnj h ARG 94 CO 0.04 0.00 0.31 0.00 -1.51 0.00 0.00 179.97 178.81 1wnj h ALA 95 N 1.90 1.12 -0.88 2.80 0.00 -0.42 -2.21 119.26 121.57 1wnj h ALA 95 Ca 0.03 -0.18 0.07 0.00 0.00 0.00 0.00 54.91 54.83 1wnj h ALA 95 Cb 0.18 -0.30 -0.07 0.00 0.00 0.00 0.00 17.79 17.61 1wnj h ALA 95 CO -0.00 0.63 0.54 0.87 0.00 0.00 0.00 179.25 181.29 1wnj h LYS 96 N 1.09 0.94 -0.11 0.00 6.56 -1.11 -1.79 116.57 122.14 1wnj h LYS 96 Ca 0.25 -0.06 0.03 0.00 -1.06 0.00 0.00 60.65 59.81 1wnj h LYS 96 Cb 0.19 -0.21 -0.00 0.00 -0.57 0.00 0.00 32.23 31.64 1wnj h LYS 96 CO -0.02 0.62 0.08 1.15 -2.06 0.00 0.00 179.45 179.22 1wnj h THR 97 N 0.97 0.96 0.00 -0.16 2.02 -1.41 0.19 112.91 115.47 1wnj h THR 97 Ca 0.39 -0.01 -0.07 0.00 0.77 0.00 0.00 66.41 67.49 1wnj h THR 97 Cb 0.23 0.93 -0.01 0.00 -1.74 0.00 0.00 68.15 67.55 1wnj h THR 97 CO -0.19 0.01 -0.35 1.23 0.37 0.00 0.00 175.52 176.59 1wnj h GLY 98 N 0.03 0.00 1.05 2.16 0.00 -1.28 0.29 103.07 105.32 1wnj h GLY 98 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.38 1wnj h GLY 98 CO -0.00 0.00 -0.52 2.41 0.00 0.00 0.00 176.54 178.43 1wnj n THR 99 N -3.60 0.06 -0.07 4.70 -1.04 0.45 -4.20 114.28 110.58 1wnj n THR 99 Ca -0.01 -0.05 -0.04 0.00 -2.04 0.00 0.00 64.05 61.91 1wnj n THR 99 Cb 0.47 0.16 -0.13 0.00 -1.82 0.00 0.00 70.33 69.00 1wnj n THR 99 CO 0.00 0.00 0.00 0.47 -0.64 0.00 0.00 175.07 174.90 1wnj n ASP 100 N -1.61 0.87 -0.03 8.00 8.00 0.00 -4.13 116.55 127.65 1wnj n ASP 100 Ca 0.05 0.00 -0.08 0.00 0.71 0.00 0.00 54.79 55.47 1wnj n ASP 100 Cb 0.35 1.11 -0.02 0.00 -0.02 0.00 0.00 41.12 42.55 1wnj n ASP 100 CO 0.00 0.00 0.00 0.11 -0.39 0.00 0.00 177.20 176.92 1wnj h LYS 101 N 0.00 -0.17 -0.54 -1.24 1.57 -1.13 -1.26 116.57 113.79 1wnj h LYS 101 Ca -0.36 0.01 0.04 0.00 -1.87 0.00 0.00 60.65 58.47 1wnj h LYS 101 Cb 1.77 0.04 -0.03 0.00 0.08 0.00 0.00 32.23 34.09 1wnj h LYS 101 CO 0.02 -0.12 0.36 0.00 -0.57 0.00 0.00 179.45 179.14 1wnj h THR 102 N -0.18 1.05 0.62 -0.16 1.03 -1.78 0.19 112.91 113.68 1wnj h THR 102 Ca 0.12 -0.20 -0.03 0.00 -0.01 0.00 0.00 66.41 66.28 1wnj h THR 102 Cb 0.35 0.40 0.01 0.00 -1.07 0.00 0.00 68.15 67.84 1wnj h THR 102 CO -0.30 0.11 -0.30 -0.07 -0.01 0.00 0.00 175.52 174.95 1wnj h LEU 103 N 0.59 -0.70 -2.39 0.00 3.38 -1.42 -0.67 115.31 114.10 1wnj h LEU 103 Ca 0.22 0.02 -0.00 0.00 0.09 0.00 0.00 57.88 58.21 1wnj h LEU 103 Cb 0.14 0.18 -0.00 0.00 0.09 0.00 0.00 40.66 41.07 1wnj h LEU 103 CO -0.06 -0.42 -0.01 1.62 0.09 0.00 0.00 178.44 179.66 1wnj h VAL 104 N -0.99 0.58 0.00 1.22 3.04 -1.17 0.84 116.25 119.77 1wnj h VAL 104 Ca -0.08 -0.04 -0.05 0.00 -1.01 0.00 0.00 66.70 65.51 1wnj h VAL 104 Cb 0.64 1.02 -0.01 0.00 -2.01 0.00 0.00 31.29 30.93 1wnj h VAL 104 CO 0.14 0.01 -0.25 0.50 -1.01 0.00 0.00 177.57 176.95 1wnj h LYS 105 N 0.00 0.00 0.00 4.17 3.64 -0.21 0.51 116.57 124.68 1wnj h LYS 105 Ca -0.00 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.36 1wnj h LYS 105 Cb 0.02 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 31.84 1wnj h LYS 105 CO 0.00 0.25 -0.11 0.93 -2.27 0.00 0.00 179.45 178.26 1wnj h GLU 106 N 0.00 0.00 0.00 1.90 5.08 0.74 -0.47 114.58 121.83 1wnj h GLU 106 Ca -0.00 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.33 1wnj h GLU 106 Cb 0.59 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.84 1wnj h GLU 106 CO 0.03 0.11 -0.40 0.28 -1.00 0.00 0.00 179.01 178.03 1wnj h VAL 107 N 0.00 0.25 0.00 3.13 2.07 -1.34 -3.39 116.25 116.98 1wnj h VAL 107 Ca -0.00 -1.25 0.00 0.00 0.82 0.00 0.00 66.70 66.27 1wnj h VAL 107 Cb 0.27 0.53 0.00 0.00 -1.52 0.00 0.00 31.29 30.57 1wnj h VAL 107 CO 0.01 0.08 0.00 0.52 0.02 0.00 0.00 177.57 178.21 1wnj n VAL 108 N -4.65 0.42 0.27 2.57 0.31 0.08 -4.44 118.33 112.90 1wnj n VAL 108 Ca -0.08 0.00 0.14 0.00 -0.01 0.00 0.00 64.34 64.39 1wnj n VAL 108 Cb 0.25 -0.65 0.86 0.00 -0.91 0.00 0.00 33.84 33.38 1wnj n VAL 108 CO 0.00 0.00 0.00 1.56 -1.32 0.00 0.00 176.83 177.07 1wnj h GLN 109 N 0.54 0.00 -3.45 5.55 4.20 -1.28 -2.98 115.11 117.69 1wnj h GLN 109 Ca 0.00 0.00 -0.77 0.00 0.06 0.00 0.00 58.65 57.94 1wnj h GLN 109 Cb 0.55 0.00 -0.18 0.00 0.30 0.00 0.00 27.48 28.14 1wnj h GLN 109 CO 0.00 0.00 1.68 -1.71 -0.67 0.00 0.00 178.83 178.13 1wnj n ASN 110 N -3.97 5.40 -4.02 1.46 5.15 -1.26 -4.93 115.26 113.08 1wnj n ASN 110 Ca -0.02 -3.17 -0.22 0.00 -0.60 0.00 0.00 54.58 50.57 1wnj n ASN 110 Cb 0.13 -1.44 -0.09 0.00 -0.53 0.00 0.00 39.78 37.85 1wnj n ASN 110 CO 0.00 0.00 0.00 0.72 1.40 0.00 0.00 177.26 179.38 1wnj s PHE 111 N -0.27 1.72 -0.05 1.20 -0.71 -1.13 -4.76 117.98 113.97 1wnj s PHE 111 Ca 0.38 -1.33 -0.04 0.00 -1.04 0.00 0.00 56.93 54.90 1wnj s PHE 111 Cb 0.07 -1.00 -0.01 0.00 -1.21 0.00 0.00 43.02 40.87 1wnj s PHE 111 CO 0.03 -0.42 -0.08 0.00 -1.34 0.00 0.00 175.22 173.41 1wnj n ALA 112 N -0.73 0.19 -3.83 1.99 0.00 -0.50 -4.82 120.51 112.82 1wnj n ALA 112 Ca -0.02 -0.27 -0.08 0.00 0.00 0.00 0.00 53.44 53.07 1wnj n ALA 112 Cb 0.65 0.01 0.01 0.00 0.00 0.00 0.00 19.45 20.11 1wnj n ALA 112 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 1wnj s LYS 113 N -1.50 2.05 0.57 0.00 3.01 -1.21 -5.01 119.74 117.65 1wnj s LYS 113 Ca -0.06 -1.25 0.09 0.00 -1.01 0.00 0.00 55.97 53.74 1wnj s LYS 113 Cb 0.01 0.62 0.08 0.00 -1.01 0.00 0.00 37.83 37.53 1wnj s LYS 113 CO 0.09 -0.95 0.77 -1.83 0.51 0.00 0.00 175.35 173.94 1wnj s GLU 114 N -2.99 2.31 -0.02 1.68 1.03 -1.26 -2.75 118.70 116.69 1wnj s GLU 114 Ca 0.14 -1.66 -0.05 0.00 0.03 0.00 0.00 54.97 53.43 1wnj s GLU 114 Cb -0.05 -2.62 0.00 0.00 -0.80 0.00 0.00 34.13 30.66 1wnj s GLU 114 CO 0.10 -0.84 0.11 0.12 -1.33 0.00 0.00 175.26 173.41 1wnj s PHE 115 N -2.67 -0.03 -0.08 4.83 2.19 0.21 -4.81 117.98 117.63 1wnj s PHE 115 Ca 0.60 0.07 0.04 0.00 0.33 0.00 0.00 56.93 57.97 1wnj s PHE 115 Cb -0.06 -0.01 0.00 0.00 -1.31 0.00 0.00 43.02 41.64 1wnj s PHE 115 CO 0.38 -0.15 -0.20 0.08 1.83 0.00 0.00 175.22 177.16 1wnj s VAL 116 N -0.61 1.72 0.06 3.12 1.01 -1.26 -1.11 120.40 123.33 1wnj s VAL 116 Ca -0.07 -0.83 0.05 0.00 0.00 0.00 0.00 61.98 61.13 1wnj s VAL 116 Cb -0.04 -1.50 -0.03 0.00 0.00 0.00 0.00 36.38 34.81 1wnj s VAL 116 CO 0.00 0.48 -0.15 -0.63 0.00 0.00 0.00 175.10 174.81 1wnj s ILE 117 N 0.35 1.19 0.00 2.22 1.09 0.35 -4.96 121.20 121.44 1wnj s ILE 117 Ca -0.15 -1.19 0.00 0.00 -1.10 0.00 0.00 60.65 58.21 1wnj s ILE 117 Cb -0.16 -1.11 0.00 0.00 -1.06 0.00 0.00 42.46 40.13 1wnj s ILE 117 CO 0.06 -0.09 0.33 -1.54 -0.10 0.00 0.00 174.94 173.60 1wnj n SER 118 N 1.55 0.00 -3.90 3.58 3.41 -1.26 -0.91 113.62 116.09 1wnj n SER 118 Ca -0.20 -1.00 -0.11 0.00 -0.26 0.00 0.00 58.87 57.31 1wnj n SER 118 Cb 0.54 0.00 -0.11 0.00 -0.26 0.00 0.00 64.21 64.38 1wnj n SER 118 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1wnj s ASP 119 N 0.00 0.06 0.57 4.04 -1.08 -1.26 -3.80 116.67 115.20 1wnj s ASP 119 Ca 0.00 -0.19 0.31 0.00 -0.52 0.00 0.00 52.55 52.14 1wnj s ASP 119 Cb 0.00 0.16 1.71 0.00 -1.46 0.00 0.00 42.92 43.34 1wnj s ASP 119 CO 0.00 -0.25 2.18 -0.09 0.52 0.00 0.00 175.17 177.53 1wnj h ARG 120 N 4.89 0.00 0.30 4.34 2.43 -1.97 0.70 114.38 125.07 1wnj h ARG 120 Ca -0.29 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 58.86 1wnj h ARG 120 Cb 1.20 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.75 1wnj h ARG 120 CO 0.42 0.05 -0.14 0.87 -1.51 0.00 0.00 179.97 179.66 1wnj h LYS 121 N 0.00 -0.39 -0.11 0.20 6.56 -1.98 -2.85 116.57 118.00 1wnj h LYS 121 Ca -0.00 0.03 0.03 0.00 -1.06 0.00 0.00 60.65 59.65 1wnj h LYS 121 Cb 0.17 0.09 -0.00 0.00 -0.57 0.00 0.00 32.23 31.92 1wnj h LYS 121 CO 0.01 -0.05 0.19 1.49 -2.06 0.00 0.00 179.45 179.02 1wnj h GLU 122 N -0.82 0.00 0.00 3.15 4.57 -1.79 -1.31 114.58 118.39 1wnj h GLU 122 Ca -0.04 0.00 -0.06 0.00 -1.18 0.00 0.00 59.36 58.08 1wnj h GLU 122 Cb 0.52 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.10 1wnj h GLU 122 CO 0.07 0.00 -0.28 1.25 -1.18 0.00 0.00 179.01 178.87 1wnj h LEU 123 N 0.00 0.00 -9.50 1.64 7.12 -0.73 -3.47 115.31 110.37 1wnj h LEU 123 Ca 0.05 0.00 -0.53 0.00 0.13 0.00 0.00 57.88 57.54 1wnj h LEU 123 Cb 0.43 0.00 0.04 0.00 -0.53 0.00 0.00 40.66 40.60 1wnj h LEU 123 CO -0.00 0.28 1.13 -1.61 -0.13 0.00 0.00 178.44 178.11 1wnj s GLU 124 N -3.09 4.13 0.57 1.25 2.02 -0.49 -4.89 118.70 118.20 1wnj s GLU 124 Ca 0.05 2.61 0.26 0.00 0.02 0.00 0.00 54.97 57.92 1wnj s GLU 124 Cb 0.07 -3.64 1.62 0.00 0.10 0.00 0.00 34.13 32.27 1wnj s GLU 124 CO 0.71 -0.86 2.15 0.93 0.02 0.00 0.00 175.26 178.21 1wnj h GLU 125 N 8.79 0.00 -0.04 1.61 4.39 -1.90 -2.93 114.58 124.50 1wnj h GLU 125 Ca -0.46 0.00 0.01 0.00 0.34 0.00 0.00 59.36 59.25 1wnj h GLU 125 Cb 1.22 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.85 1wnj h GLU 125 CO 0.95 0.00 -0.20 0.22 -1.16 0.00 0.00 179.01 178.82 1wnj h ASP 126 N 0.00 -0.64 1.66 1.42 3.58 -1.95 -0.88 116.42 119.61 1wnj h ASP 126 Ca 0.06 0.07 -0.03 0.00 0.42 0.00 0.00 57.03 57.55 1wnj h ASP 126 Cb 0.28 0.25 -0.00 0.00 1.72 0.00 0.00 39.33 41.57 1wnj h ASP 126 CO -0.00 -0.18 -0.16 2.19 -2.88 0.00 0.00 179.24 178.21 1wnj h PHE 127 N -0.22 0.00 -0.78 0.28 -0.00 -1.90 -2.88 116.94 111.44 1wnj h PHE 127 Ca 0.01 0.00 0.09 0.00 -0.00 0.00 0.00 57.97 58.07 1wnj h PHE 127 Cb 0.25 0.00 -0.07 0.00 -0.00 0.00 0.00 35.95 36.13 1wnj h PHE 127 CO -0.49 0.16 0.43 0.82 -0.00 0.00 0.00 178.31 179.23 1wnj h ILE 128 N 0.00 0.89 0.00 0.88 2.04 -1.27 0.31 117.51 120.37 1wnj h ILE 128 Ca -0.00 -0.25 0.03 0.00 1.00 0.00 0.00 64.86 65.64 1wnj h ILE 128 Cb 1.03 0.11 -0.04 0.00 -0.74 0.00 0.00 36.82 37.18 1wnj h ILE 128 CO 0.02 0.13 -0.25 0.11 0.00 0.00 0.00 178.15 178.16 1wnj h LYS 129 N 0.72 -0.38 -0.35 2.37 6.56 -0.94 0.81 116.57 125.37 1wnj h LYS 129 Ca 0.38 0.03 -0.10 0.00 -1.06 0.00 0.00 60.65 59.89 1wnj h LYS 129 Cb 0.35 0.09 -0.02 0.00 -0.57 0.00 0.00 32.23 32.08 1wnj h LYS 129 CO -0.25 -0.25 -0.20 1.03 -2.06 0.00 0.00 179.45 177.72 1wnj h SER 130 N -0.40 0.66 -0.10 0.86 0.87 -1.36 -0.52 113.55 113.56 1wnj h SER 130 Ca 0.06 -0.22 -0.00 0.00 -1.23 0.00 0.00 61.79 60.40 1wnj h SER 130 Cb 0.48 -0.18 -0.00 0.00 -0.44 0.00 0.00 62.40 62.25 1wnj h SER 130 CO -0.22 0.86 0.06 -0.08 -0.53 0.00 0.00 176.83 176.91 1wnj h GLU 131 N 0.59 0.14 -0.50 2.24 4.57 -0.20 0.20 114.58 121.63 1wnj h GLU 131 Ca 0.09 -0.02 -0.05 0.00 -1.18 0.00 0.00 59.36 58.20 1wnj h GLU 131 Cb 0.66 -0.03 -0.02 0.00 -0.16 0.00 0.00 28.75 29.20 1wnj h GLU 131 CO 0.05 0.18 0.11 -0.07 -1.18 0.00 0.00 179.01 178.10 1wnj h LEU 132 N 0.07 0.71 0.52 1.64 3.38 -0.71 0.13 115.31 121.05 1wnj h LEU 132 Ca 0.04 -0.12 -0.03 0.00 0.09 0.00 0.00 57.88 57.86 1wnj h LEU 132 Cb 0.08 -0.18 0.01 0.00 0.09 0.00 0.00 40.66 40.65 1wnj h LEU 132 CO -0.01 0.71 -0.25 0.11 0.09 0.00 0.00 178.44 179.09 1wnj h LYS 133 N 0.74 -0.68 -0.02 1.13 1.57 -0.64 -1.58 116.57 117.09 1wnj h LYS 133 Ca 0.16 0.05 0.03 0.00 -1.87 0.00 0.00 60.65 59.01 1wnj h LYS 133 Cb 0.29 0.15 -0.03 0.00 0.08 0.00 0.00 32.23 32.72 1wnj h LYS 133 CO -0.00 -0.42 -0.15 0.87 -0.57 0.00 0.00 179.45 179.18 1wnj h LYS 134 N -0.78 -0.23 0.00 3.15 1.57 -0.26 0.12 116.57 120.14 1wnj h LYS 134 Ca -0.07 0.02 -0.03 0.00 -1.87 0.00 0.00 60.65 58.69 1wnj h LYS 134 Cb 0.57 0.05 -0.00 0.00 0.08 0.00 0.00 32.23 32.93 1wnj h LYS 134 CO 0.12 -0.16 -0.16 0.00 -0.57 0.00 0.00 179.45 178.68 1wnj h ALA 135 N 0.72 1.31 0.15 3.86 0.00 -0.82 -3.20 119.26 121.28 1wnj h ALA 135 Ca 0.06 -0.15 -0.33 0.00 0.00 0.00 0.00 54.91 54.49 1wnj h ALA 135 Cb 0.32 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.08 1wnj h ALA 135 CO -0.16 0.20 -1.65 0.78 0.00 0.00 0.00 179.25 178.42 1wnj h GLY 136 N 0.95 0.38 -1.60 0.00 0.00 -0.28 -3.50 103.07 99.02 1wnj h GLY 136 Ca -0.00 -0.96 0.18 0.00 0.00 0.00 0.00 47.33 46.55 1wnj h GLY 136 CO 0.02 0.84 0.62 -0.32 0.00 0.00 0.00 176.54 177.70 1wnj s GLY 137 N -5.03 0.07 -0.01 4.60 0.00 0.34 -5.07 107.32 102.22 1wnj s GLY 137 Ca -0.12 -0.27 -0.30 0.00 0.00 0.00 0.00 44.72 44.02 1wnj s GLY 137 CO 0.86 2.73 1.90 0.00 0.00 0.00 0.00 173.10 178.59 1wnj s ALA 138 N -2.18 3.52 -0.43 3.20 0.00 -1.26 -4.06 121.76 120.54 1wnj s ALA 138 Ca 0.22 1.17 -0.11 0.00 0.00 0.00 0.00 51.96 53.24 1wnj s ALA 138 Cb -0.02 -3.84 0.07 0.00 0.00 0.00 0.00 23.12 19.33 1wnj s ALA 138 CO 0.04 -1.63 0.30 1.21 0.00 0.00 0.00 175.76 175.68 1wnj s ASN 139 N 4.45 5.81 -0.31 0.00 2.47 -1.26 -4.97 114.94 121.13 1wnj s ASN 139 Ca 0.85 -1.43 0.03 0.00 0.42 0.00 0.00 52.86 52.74 1wnj s ASN 139 Cb -0.39 -2.05 0.08 0.00 -1.45 0.00 0.00 41.25 37.44 1wnj s ASN 139 CO 0.38 -0.57 -0.00 -0.31 -3.72 0.00 0.00 177.10 172.88 1wnj s TYR 140 N 1.50 3.57 -0.29 0.43 2.02 -1.26 -5.01 117.35 118.30 1wnj s TYR 140 Ca 0.03 -2.71 0.01 0.00 -0.37 0.00 0.00 57.07 54.03 1wnj s TYR 140 Cb -0.23 -2.56 0.06 0.00 -0.40 0.00 0.00 41.96 38.83 1wnj s TYR 140 CO 0.04 -0.92 -0.03 0.34 -1.57 0.00 0.00 175.55 173.40 1wnj s ASP 141 N 1.02 4.70 -0.02 2.29 2.15 -1.26 -5.10 116.67 120.45 1wnj s ASP 141 Ca 0.03 -1.46 0.03 0.00 0.43 0.00 0.00 52.55 51.58 1wnj s ASP 141 Cb -0.20 -1.64 0.00 0.00 -0.30 0.00 0.00 42.92 40.79 1wnj s ASP 141 CO -0.07 -0.26 -0.10 0.00 -0.17 0.00 0.00 175.17 174.58 1wnj s ALA 142 N 1.14 0.91 -0.46 3.66 0.00 -1.26 -5.05 121.76 120.70 1wnj s ALA 142 Ca -0.04 -0.38 0.00 0.00 0.00 0.00 0.00 51.96 51.53 1wnj s ALA 142 Cb -0.20 -0.31 0.00 0.00 0.00 0.00 0.00 23.12 22.61 1wnj s ALA 142 CO -0.04 0.16 0.70 1.04 0.00 0.00 0.00 175.76 177.63 1wnj n GLN 143 N 3.18 0.91 -1.18 0.00 6.02 -1.26 -4.58 117.38 120.47 1wnj n GLN 143 Ca -0.17 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.82 1wnj n GLN 143 Cb 0.55 -1.23 0.00 0.00 1.02 0.00 0.00 30.24 30.57 1wnj n GLN 143 CO 0.00 0.00 0.00 2.41 -1.01 0.00 0.00 177.06 178.46 1wnj n THR 144 N 0.31 -0.47 -0.37 5.09 -1.04 -1.26 -5.39 114.28 111.15 1wnj n THR 144 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.01 1wnj n THR 144 Cb 0.35 -2.01 0.00 0.00 -1.82 0.00 0.00 70.33 66.85 1wnj n THR 144 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81