#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 0.00 0.13 -0.61 -0.00 -1.26 -5.04 121.20 114.43 1wnj s ILE 2 Ca 0.00 -1.89 -0.31 0.00 -0.00 0.00 0.00 60.65 58.44 1wnj s ILE 2 Cb 0.00 -2.48 -0.10 0.00 -0.00 0.00 0.00 42.46 39.88 1wnj s ILE 2 CO 0.00 0.00 1.63 -0.60 -0.00 0.00 0.00 174.94 175.97 1wnj s ARG 3 N -3.84 4.19 0.29 0.37 3.00 -1.26 -4.99 118.95 116.71 1wnj s ARG 3 Ca 0.37 2.40 0.03 0.00 -1.00 0.00 0.00 55.73 57.53 1wnj s ARG 3 Cb 0.04 -3.33 -0.03 0.00 0.00 0.00 0.00 34.95 31.63 1wnj s ARG 3 CO 0.17 -0.68 0.25 0.00 0.00 0.00 0.00 175.30 175.03 1wnj s MET 4 N 1.77 1.58 -0.41 5.12 0.23 -1.26 -5.10 119.30 121.23 1wnj s MET 4 Ca 0.73 -1.85 0.11 0.00 -1.03 0.00 0.00 55.69 53.65 1wnj s MET 4 Cb -0.43 0.32 0.38 0.00 -1.53 0.00 0.00 34.83 33.57 1wnj s MET 4 CO 0.32 -0.58 0.87 0.00 -2.03 0.00 0.00 175.02 173.61 1wnj n ALA 5 N -0.49 3.23 -2.33 3.16 0.00 -1.26 -5.08 120.51 117.74 1wnj n ALA 5 Ca 0.05 -3.70 -0.23 0.00 0.00 0.00 0.00 53.44 49.56 1wnj n ALA 5 Cb 0.63 -0.85 -0.05 0.00 0.00 0.00 0.00 19.45 19.19 1wnj n ALA 5 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 1wnj s THR 6 N -3.36 2.41 0.39 0.00 2.01 -1.26 -5.17 115.64 110.66 1wnj s THR 6 Ca 0.39 -1.52 0.04 0.00 0.31 0.00 0.00 61.69 60.92 1wnj s THR 6 Cb 0.37 -2.93 -0.05 0.00 0.01 0.00 0.00 72.50 69.90 1wnj s THR 6 CO -0.07 0.00 0.05 -1.59 -0.69 0.00 0.00 174.62 172.32 1wnj s LYS 7 N -4.04 1.86 0.03 4.92 -2.85 -1.08 -5.08 119.74 113.50 1wnj s LYS 7 Ca 0.44 -2.09 -0.04 0.00 -1.00 0.00 0.00 55.97 53.28 1wnj s LYS 7 Cb 0.00 -1.12 -0.01 0.00 -2.06 0.00 0.00 37.83 34.63 1wnj s LYS 7 CO 0.25 -0.23 0.06 0.96 0.10 0.00 0.00 175.35 176.49 1wnj s ILE 8 N -3.07 0.13 -1.18 3.79 -0.00 -1.26 -3.34 121.20 116.27 1wnj s ILE 8 Ca 0.29 -1.05 -0.08 0.00 -0.00 0.00 0.00 60.65 59.81 1wnj s ILE 8 Cb 0.07 -0.73 0.23 0.00 -0.00 0.00 0.00 42.46 42.03 1wnj s ILE 8 CO 0.14 -0.58 1.55 -0.67 -0.00 0.00 0.00 174.94 175.38 1wnj n ASP 9 N 1.01 5.62 0.23 4.36 -0.08 -0.93 -4.82 116.55 121.96 1wnj n ASP 9 Ca -0.20 -3.18 0.13 0.00 -1.51 0.00 0.00 54.79 50.03 1wnj n ASP 9 Cb 0.57 -1.41 0.76 0.00 2.34 0.00 0.00 41.12 43.38 1wnj n ASP 9 CO 0.00 0.00 0.00 0.07 0.12 0.00 0.00 177.20 177.39 1wnj h LYS 10 N 6.02 0.00 0.25 -0.67 2.10 -1.97 -0.07 116.57 122.23 1wnj h LYS 10 Ca 0.28 0.00 -0.01 0.00 -2.00 0.00 0.00 60.65 58.92 1wnj h LYS 10 Cb 0.70 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.04 1wnj h LYS 10 CO 1.37 0.00 -0.12 0.93 -2.00 0.00 0.00 179.45 179.63 1wnj h GLU 11 N 0.00 -0.33 -0.25 0.07 3.07 -1.99 0.70 114.58 115.85 1wnj h GLU 11 Ca 0.04 0.02 -0.12 0.00 -0.50 0.00 0.00 59.36 58.80 1wnj h GLU 11 Cb 0.19 0.07 -0.01 0.00 -0.84 0.00 0.00 28.75 28.17 1wnj h GLU 11 CO -0.00 0.00 -0.35 0.00 -1.40 0.00 0.00 179.01 177.26 1wnj h ALA 12 N -0.59 0.93 -0.17 3.43 0.00 -1.96 -2.71 119.26 118.19 1wnj h ALA 12 Ca -0.03 -0.41 -0.12 0.00 0.00 0.00 0.00 54.91 54.34 1wnj h ALA 12 Cb 0.48 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 1wnj h ALA 12 CO 0.06 0.62 -0.42 0.00 0.00 0.00 0.00 179.25 179.51 1wnj h ARG 14 N 0.33 1.28 0.40 0.00 2.43 -0.61 -1.34 114.38 116.87 1wnj h ARG 14 Ca 0.03 -0.08 -0.01 0.00 -0.81 0.00 0.00 59.98 59.11 1wnj h ARG 14 Cb 0.88 -0.29 -0.03 0.00 -0.42 0.00 0.00 29.97 30.12 1wnj h ARG 14 CO 0.07 0.85 -0.47 0.00 -1.51 0.00 0.00 179.97 178.91 1wnj h ALA 15 N 1.39 -1.02 -0.50 2.80 0.00 -1.21 0.15 119.26 120.87 1wnj h ALA 15 Ca 0.35 -0.16 -0.06 0.00 0.00 0.00 0.00 54.91 55.05 1wnj h ALA 15 Cb -0.14 0.70 -0.02 0.00 0.00 0.00 0.00 17.79 18.33 1wnj h ALA 15 CO -0.08 -1.12 0.08 0.00 0.00 0.00 0.00 179.25 178.14 1wnj h ALA 16 N -0.65 1.20 0.00 0.00 0.00 -1.50 -1.63 119.26 116.68 1wnj h ALA 16 Ca -0.04 -0.22 -0.02 0.00 0.00 0.00 0.00 54.91 54.63 1wnj h ALA 16 Cb 0.81 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.39 1wnj h ALA 16 CO -0.10 0.54 -0.10 -0.92 0.00 0.00 0.00 179.25 178.67 1wnj h TYR 17 N 0.75 0.00 -0.02 0.00 3.20 -0.82 -0.36 116.97 119.71 1wnj h TYR 17 Ca 0.16 0.00 -0.09 0.00 3.14 0.00 0.00 58.73 61.94 1wnj h TYR 17 Cb 0.34 0.00 0.01 0.00 1.54 0.00 0.00 36.73 38.61 1wnj h TYR 17 CO 0.02 0.10 -0.34 -0.97 -1.64 0.00 0.00 178.16 175.32 1wnj h ASN 18 N 0.00 0.34 0.41 -2.11 -1.24 0.23 -2.27 115.58 110.94 1wnj h ASN 18 Ca -0.00 -0.73 -0.01 0.00 0.71 0.00 0.00 56.30 56.27 1wnj h ASN 18 Cb 0.18 -0.10 -0.02 0.00 0.73 0.00 0.00 38.32 39.12 1wnj h ASN 18 CO 0.01 1.02 -0.34 -0.07 -1.29 0.00 0.00 177.43 176.76 1wnj h LEU 19 N -0.31 -0.88 -2.08 0.34 4.07 -1.06 -0.45 115.31 114.94 1wnj h LEU 19 Ca -0.04 0.07 0.01 0.00 0.08 0.00 0.00 57.88 58.01 1wnj h LEU 19 Cb 1.05 0.28 -0.00 0.00 1.08 0.00 0.00 40.66 43.07 1wnj h LEU 19 CO 0.07 -0.49 0.04 0.58 -1.08 0.00 0.00 178.44 177.55 1wnj h VAL 20 N -0.75 0.88 -0.17 1.22 2.07 -1.18 -1.73 116.25 116.60 1wnj h VAL 20 Ca -0.04 0.00 -0.07 0.00 0.82 0.00 0.00 66.70 67.41 1wnj h VAL 20 Cb 0.65 0.97 -0.00 0.00 -1.52 0.00 0.00 31.29 31.39 1wnj h VAL 20 CO -0.01 0.00 -0.18 -0.09 0.02 0.00 0.00 177.57 177.30 1wnj h ARG 21 N 0.00 0.43 -6.42 1.57 1.12 -0.92 -3.42 114.38 106.74 1wnj h ARG 21 Ca 0.02 -0.23 -0.53 0.00 -1.11 0.00 0.00 59.98 58.13 1wnj h ARG 21 Cb 0.10 0.01 0.02 0.00 -0.01 0.00 0.00 29.97 30.09 1wnj h ARG 21 CO -0.00 0.80 1.07 0.34 -3.11 0.00 0.00 179.97 179.07 1wnj s ASP 22 N -6.23 6.55 0.46 -3.80 2.15 -0.22 -4.91 116.67 110.67 1wnj s ASP 22 Ca -0.14 2.54 0.19 0.00 0.43 0.00 0.00 52.55 55.58 1wnj s ASP 22 Cb 0.06 -2.55 1.14 0.00 -0.30 0.00 0.00 42.92 41.26 1wnj s ASP 22 CO 0.77 -0.95 2.00 0.44 -0.17 0.00 0.00 175.17 177.26 1wnj h ASP 23 N 8.90 0.00 0.84 -0.34 3.32 -1.87 -2.24 116.42 125.04 1wnj h ASP 23 Ca -0.44 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.61 1wnj h ASP 23 Cb 1.21 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.76 1wnj h ASP 23 CO 0.94 0.19 -0.29 0.61 -1.72 0.00 0.00 179.24 178.97 1wnj n GLY 24 N -0.78 -1.41 3.71 2.75 0.00 -1.26 -4.86 105.19 103.33 1wnj n GLY 24 Ca -0.02 -0.21 -0.42 0.00 0.00 0.00 0.00 46.02 45.37 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 -3.36 6.48 0.29 1.61 0.15 -0.84 -4.88 113.70 113.14 1wnj s SER 25 Ca 0.11 2.73 0.01 0.00 0.70 0.00 0.00 55.95 59.50 1wnj s SER 25 Cb 0.17 -2.59 0.43 0.00 -1.71 0.00 0.00 66.02 62.32 1wnj s SER 25 CO 0.63 -0.92 1.78 0.00 1.20 0.00 0.00 173.24 175.94 1wnj h ALA 26 N 7.24 1.18 -2.38 5.45 0.00 -1.89 -3.41 119.26 125.44 1wnj h ALA 26 Ca -0.43 -0.26 -0.54 0.00 0.00 0.00 0.00 54.91 53.67 1wnj h ALA 26 Cb 1.20 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 18.82 1wnj h ALA 26 CO 0.94 0.53 0.75 0.08 0.00 0.00 0.00 179.25 181.54 1wnj s VAL 27 N -4.88 3.89 -0.03 0.00 1.01 -1.26 -4.36 120.40 114.77 1wnj s VAL 27 Ca -0.08 1.28 0.06 0.00 0.00 0.00 0.00 61.98 63.24 1wnj s VAL 27 Cb 0.15 -3.82 -0.10 0.00 0.00 0.00 0.00 36.38 32.61 1wnj s VAL 27 CO 0.79 0.02 0.10 2.30 0.00 0.00 0.00 175.10 178.32 1wnj n ILE 28 N 4.49 0.16 -4.44 2.22 -6.64 -0.46 -4.34 119.36 110.35 1wnj n ILE 28 Ca 0.12 -0.20 -0.22 0.00 -1.77 0.00 0.00 62.75 60.68 1wnj n ILE 28 Cb 0.45 -0.09 -0.14 0.00 -1.44 0.00 0.00 39.64 38.42 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 -2.36 1.44 0.12 4.28 1.48 -0.90 -1.35 118.94 121.66 1wnj s TRP 29 Ca -0.03 -0.36 0.02 0.00 -1.06 0.00 0.00 56.10 54.67 1wnj s TRP 29 Cb 0.03 -0.85 -0.04 0.00 -1.16 0.00 0.00 33.47 31.45 1wnj s TRP 29 CO 0.28 0.06 -0.03 0.08 -4.06 0.00 0.00 176.95 173.27 1wnj s VAL 30 N -0.85 0.64 0.27 -0.66 1.01 0.10 -1.54 120.40 119.37 1wnj s VAL 30 Ca 0.04 -1.95 0.12 0.00 0.00 0.00 0.00 61.98 60.19 1wnj s VAL 30 Cb -0.08 -1.85 -0.05 0.00 0.00 0.00 0.00 36.38 34.40 1wnj s VAL 30 CO 0.02 -0.72 -0.19 0.42 0.00 0.00 0.00 175.10 174.63 1wnj s THR 31 N -3.67 2.53 -0.04 3.92 -4.23 -0.05 -0.72 115.64 113.38 1wnj s THR 31 Ca 0.17 -2.33 0.00 0.00 -1.18 0.00 0.00 61.69 58.35 1wnj s THR 31 Cb 0.06 -2.31 0.03 0.00 1.34 0.00 0.00 72.50 71.61 1wnj s THR 31 CO -0.02 -0.36 -0.00 -0.36 -0.54 0.00 0.00 174.62 173.34 1wnj s PHE 32 N -2.39 0.41 0.51 3.99 0.08 0.13 -0.25 117.98 120.45 1wnj s PHE 32 Ca 0.29 -0.04 0.04 0.00 0.12 0.00 0.00 56.93 57.35 1wnj s PHE 32 Cb -0.05 -0.51 0.00 0.00 -0.57 0.00 0.00 43.02 41.89 1wnj s PHE 32 CO 0.15 -0.17 0.24 0.15 -0.10 0.00 0.00 175.22 175.48 1wnj s LYS 33 N 1.21 2.23 -0.04 0.44 1.02 0.64 -2.52 119.74 122.72 1wnj s LYS 33 Ca -0.07 -2.10 0.06 0.00 0.02 0.00 0.00 55.97 53.88 1wnj s LYS 33 Cb -0.13 -1.90 -0.02 0.00 -0.52 0.00 0.00 37.83 35.26 1wnj s LYS 33 CO -0.02 -0.44 -0.23 0.71 -0.92 0.00 0.00 175.35 174.45 1wnj s TYR 34 N -2.77 2.44 -0.02 3.18 1.51 -1.26 -0.64 117.35 119.78 1wnj s TYR 34 Ca 0.27 -0.49 0.01 0.00 -1.01 0.00 0.00 57.07 55.84 1wnj s TYR 34 Cb 0.00 -1.56 0.02 0.00 -0.11 0.00 0.00 41.96 40.31 1wnj s TYR 34 CO 0.16 -0.07 -0.01 0.34 -1.11 0.00 0.00 175.55 174.86 1wnj s ASP 35 N -0.46 0.43 1.67 2.29 2.15 -0.82 -4.91 116.67 117.02 1wnj s ASP 35 Ca 0.05 -0.04 0.00 0.00 0.43 0.00 0.00 52.55 52.99 1wnj s ASP 35 Cb -0.11 -0.19 0.00 0.00 -0.30 0.00 0.00 42.92 42.31 1wnj s ASP 35 CO 0.01 -0.06 0.00 0.61 -0.17 0.00 0.00 175.17 175.56 1wnj n GLY 36 N 3.84 1.06 1.04 2.66 0.00 -1.26 -1.26 105.19 111.28 1wnj n GLY 36 Ca -0.23 0.48 0.05 0.00 0.00 0.00 0.00 46.02 46.32 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 10.65 1.35 -4.39 1.61 3.41 -1.26 -5.08 113.62 119.91 1wnj n SER 37 Ca 0.00 -2.94 -0.19 0.00 -0.26 0.00 0.00 58.87 55.48 1wnj n SER 37 Cb 0.00 -0.41 -0.10 0.00 -0.26 0.00 0.00 64.21 63.43 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 -1.60 0.99 -0.05 6.66 -1.32 -0.39 -2.63 115.64 117.31 1wnj s THR 38 Ca 0.36 -2.01 -0.13 0.00 -1.21 0.00 0.00 61.69 58.70 1wnj s THR 38 Cb 0.38 -2.66 -0.05 0.00 -1.51 0.00 0.00 72.50 68.65 1wnj s THR 38 CO -0.12 -0.06 0.34 -0.63 -2.21 0.00 0.00 174.62 171.94 1wnj s ILE 39 N -3.44 5.17 0.11 5.08 -1.09 -1.21 -1.93 121.20 123.88 1wnj s ILE 39 Ca 0.35 0.68 0.05 0.00 -2.23 0.00 0.00 60.65 59.50 1wnj s ILE 39 Cb 0.08 -3.64 -0.04 0.00 -1.58 0.00 0.00 42.46 37.28 1wnj s ILE 39 CO 0.14 0.55 -0.13 0.68 -1.23 0.00 0.00 174.94 174.95 1wnj s VAL 40 N -0.80 1.17 0.68 2.92 -7.23 0.19 -2.18 120.40 115.14 1wnj s VAL 40 Ca 0.21 -1.64 -0.11 0.00 -1.81 0.00 0.00 61.98 58.63 1wnj s VAL 40 Cb -0.15 -1.41 -0.00 0.00 0.56 0.00 0.00 36.38 35.37 1wnj s VAL 40 CO 0.10 -0.44 1.05 -2.16 -0.31 0.00 0.00 175.10 173.34 1wnj s PRO 41 N -2.60 3.07 0.00 4.82 0.04 -1.26 -0.26 135.00 138.81 1wnj s PRO 41 Ca 0.06 0.94 0.00 0.00 0.04 0.00 0.00 61.00 62.04 1wnj s PRO 41 Cb -0.05 -2.01 0.00 0.00 0.04 0.00 0.00 34.50 32.48 1wnj s PRO 41 CO 0.02 -0.99 0.00 0.41 0.04 0.00 0.00 177.00 176.48 1wnj n GLY 42 N -2.06 5.79 3.49 0.56 0.00 0.65 -4.56 105.19 109.07 1wnj n GLY 42 Ca 0.07 -1.76 -0.29 0.00 0.00 0.00 0.00 46.02 44.03 1wnj n GLY 42 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1wnj n GLU 43 N 0.00 -1.93 -4.05 1.61 4.71 -1.26 -4.29 120.64 115.43 1wnj n GLU 43 Ca 0.00 -0.52 -0.11 0.00 -0.01 0.00 0.00 57.16 56.52 1wnj n GLU 43 Cb 0.00 -2.16 -0.06 0.00 -1.01 0.00 0.00 31.44 28.21 1wnj n GLU 43 CO 0.00 0.00 0.00 1.14 0.09 0.00 0.00 177.13 178.36 1wnj s GLN 44 N -4.33 1.53 0.08 3.49 0.00 -1.26 -0.87 119.66 118.30 1wnj s GLN 44 Ca 0.67 -1.41 -0.20 0.00 -0.00 0.00 0.00 55.36 54.42 1wnj s GLN 44 Cb -0.24 0.42 0.07 0.00 0.00 0.00 0.00 33.01 33.27 1wnj s GLN 44 CO 0.64 -0.61 0.92 0.41 0.00 0.00 0.00 175.29 176.65 1wnj n GLY 45 N -0.39 0.55 0.01 2.60 0.00 -0.59 -4.99 105.19 102.39 1wnj n GLY 45 Ca -0.00 -1.07 -0.01 0.00 0.00 0.00 0.00 46.02 44.94 1wnj n GLY 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wnj n ALA 46 N -1.24 1.99 -2.87 4.61 0.00 -1.26 -1.35 120.51 120.39 1wnj n ALA 46 Ca -0.10 -0.20 -0.34 0.00 0.00 0.00 0.00 53.44 52.80 1wnj n ALA 46 Cb 0.47 0.07 -0.11 0.00 0.00 0.00 0.00 19.45 19.89 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 -2.15 3.84 0.00 0.00 2.56 -1.26 -4.71 118.70 116.97 1wnj s GLU 47 Ca -0.02 -0.41 0.28 0.00 0.00 0.00 0.00 54.97 54.82 1wnj s GLU 47 Cb 0.02 -3.09 1.06 0.00 2.00 0.00 0.00 34.13 34.12 1wnj s GLU 47 CO 0.16 0.28 1.80 0.98 -0.56 0.00 0.00 175.26 177.92 1wnj n TYR 48 N 3.48 0.00 -0.15 5.30 4.19 -1.26 -3.51 117.16 125.22 1wnj n TYR 48 Ca -0.17 0.00 0.16 0.00 3.31 0.00 0.00 57.90 61.20 1wnj n TYR 48 Cb 0.52 -0.41 0.53 0.00 0.49 0.00 0.00 39.34 40.48 1wnj n TYR 48 CO 0.00 0.00 0.00 0.37 0.91 0.00 0.00 176.86 178.14 1wnj h GLN 49 N 0.04 0.35 0.00 2.98 4.15 -2.02 0.23 115.11 120.84 1wnj h GLN 49 Ca 0.00 -0.02 -0.04 0.00 0.77 0.00 0.00 58.65 59.36 1wnj h GLN 49 Cb 0.48 -0.08 -0.01 0.00 0.21 0.00 0.00 27.48 28.09 1wnj h GLN 49 CO 0.00 0.23 -0.21 0.45 -1.93 0.00 0.00 178.83 177.37 1wnj h HIS 50 N 0.36 0.00 0.21 3.99 3.86 -1.99 -3.12 115.15 118.46 1wnj h HIS 50 Ca 0.36 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.56 1wnj h HIS 50 Cb 0.89 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.36 1wnj h HIS 50 CO -0.00 0.21 -0.10 0.35 0.86 0.00 0.00 177.93 179.25 1wnj h PHE 51 N 0.00 -0.26 -0.98 2.45 3.04 -0.76 -0.91 116.94 119.51 1wnj h PHE 51 Ca -0.00 -0.01 0.02 0.00 3.98 0.00 0.00 57.97 61.96 1wnj h PHE 51 Cb 0.57 0.09 -0.05 0.00 2.56 0.00 0.00 35.95 39.12 1wnj h PHE 51 CO 0.00 -0.06 0.65 0.82 -2.02 0.00 0.00 178.31 177.70 1wnj h ILE 52 N -0.43 1.22 -0.26 1.41 5.03 -1.57 -0.35 117.51 122.56 1wnj h ILE 52 Ca -0.03 -0.44 -0.01 0.00 -0.12 0.00 0.00 64.86 64.26 1wnj h ILE 52 Cb 0.32 -0.19 -0.01 0.00 -3.03 0.00 0.00 36.82 33.91 1wnj h ILE 52 CO 0.05 0.24 0.11 1.56 -0.68 0.00 0.00 178.15 179.42 1wnj h GLN 53 N 1.29 0.36 0.00 2.37 1.08 -1.47 -2.76 115.11 115.98 1wnj h GLN 53 Ca 0.37 -0.04 -0.08 0.00 -1.45 0.00 0.00 58.65 57.46 1wnj h GLN 53 Cb -0.09 -0.07 -0.01 0.00 -0.05 0.00 0.00 27.48 27.26 1wnj h GLN 53 CO -0.10 0.30 -0.47 1.96 -0.95 0.00 0.00 178.83 179.57 1wnj h GLN 54 N 0.36 0.00 -6.10 1.46 4.20 0.35 -3.47 115.11 111.92 1wnj h GLN 54 Ca 0.09 0.00 -0.64 0.00 0.06 0.00 0.00 58.65 58.16 1wnj h GLN 54 Cb 0.07 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.85 1wnj h GLN 54 CO -0.01 0.34 1.28 0.00 -0.67 0.00 0.00 178.83 179.76 1wnj s THR 56 N 6.05 3.56 0.00 0.00 -4.23 -1.26 -5.07 115.64 114.69 1wnj s THR 56 Ca 1.01 0.17 0.00 0.00 -1.18 0.00 0.00 61.69 61.70 1wnj s THR 56 Cb -0.73 -3.45 0.00 0.00 1.34 0.00 0.00 72.50 69.66 1wnj s THR 56 CO 0.49 -0.51 0.64 -0.90 -0.54 0.00 0.00 174.62 173.80 1wnj n ASP 57 N -2.75 0.00 -0.01 3.99 5.75 -1.26 -4.61 116.55 117.66 1wnj n ASP 57 Ca 0.05 0.64 0.06 0.00 -0.01 0.00 0.00 54.79 55.54 1wnj n ASP 57 Cb 0.57 -0.14 -0.11 0.00 -1.03 0.00 0.00 41.12 40.41 1wnj n ASP 57 CO 0.00 0.00 0.00 -0.67 -0.11 0.00 0.00 177.20 176.42 1wnj n ASP 58 N -1.08 1.64 -4.65 -1.12 -0.08 -1.26 -4.45 116.55 105.54 1wnj n ASP 58 Ca 0.00 0.00 -0.29 0.00 -1.51 0.00 0.00 54.79 52.99 1wnj n ASP 58 Cb 0.00 1.61 0.18 0.00 2.34 0.00 0.00 41.12 45.25 1wnj n ASP 58 CO 0.00 0.00 0.00 0.68 0.12 0.00 0.00 177.20 178.00 1wnj s VAL 59 N -2.97 2.15 -0.15 5.18 -7.23 -1.26 -4.11 120.40 112.01 1wnj s VAL 59 Ca -0.05 0.05 0.02 0.00 -1.81 0.00 0.00 61.98 60.18 1wnj s VAL 59 Cb 0.09 -2.45 0.01 0.00 0.56 0.00 0.00 36.38 34.59 1wnj s VAL 59 CO 0.61 -0.06 -0.20 0.00 -0.31 0.00 0.00 175.10 175.13 1wnj s ARG 60 N -4.87 2.90 0.27 4.82 3.03 -1.26 -1.53 118.95 122.31 1wnj s ARG 60 Ca 0.66 -0.80 0.03 0.00 2.03 0.00 0.00 55.73 57.64 1wnj s ARG 60 Cb -0.20 -2.40 -0.06 0.00 -1.03 0.00 0.00 34.95 31.27 1wnj s ARG 60 CO 0.59 -0.09 0.04 -1.17 -1.13 0.00 0.00 175.30 173.54 1wnj s LEU 61 N 1.00 2.07 0.10 -1.89 2.96 0.36 -4.95 118.68 118.32 1wnj s LEU 61 Ca -0.03 -1.31 0.04 0.00 -0.22 0.00 0.00 54.13 52.61 1wnj s LEU 61 Cb -0.15 -0.25 -0.04 0.00 0.50 0.00 0.00 46.19 46.25 1wnj s LEU 61 CO -0.05 -0.59 -0.11 -0.36 -1.32 0.00 0.00 176.35 173.92 1wnj s PHE 62 N -3.44 1.11 -0.09 5.38 0.40 -1.05 -0.45 117.98 119.85 1wnj s PHE 62 Ca 0.33 -0.65 -0.07 0.00 -0.60 0.00 0.00 56.93 55.95 1wnj s PHE 62 Cb 0.07 -0.60 0.03 0.00 0.51 0.00 0.00 43.02 43.03 1wnj s PHE 62 CO 0.12 0.02 0.23 0.00 0.70 0.00 0.00 175.22 176.29 1wnj s ALA 63 N -2.45 -0.55 -0.22 5.36 0.00 0.23 -0.70 121.76 123.43 1wnj s ALA 63 Ca 0.06 0.73 -0.07 0.00 0.00 0.00 0.00 51.96 52.67 1wnj s ALA 63 Cb -0.03 -0.44 -0.03 0.00 0.00 0.00 0.00 23.12 22.62 1wnj s ALA 63 CO 0.00 -0.13 0.07 0.12 0.00 0.00 0.00 175.76 175.83 1wnj s PHE 64 N 0.43 3.15 -0.02 0.00 5.36 0.10 -0.19 117.98 126.81 1wnj s PHE 64 Ca -0.03 -0.20 0.02 0.00 -0.96 0.00 0.00 56.93 55.77 1wnj s PHE 64 Cb -0.04 -2.18 0.00 0.00 -0.34 0.00 0.00 43.02 40.46 1wnj s PHE 64 CO -0.02 -0.15 -0.08 0.08 -1.46 0.00 0.00 175.22 173.59 1wnj s VAL 65 N 1.15 0.69 0.10 3.12 1.01 -0.82 -0.72 120.40 124.93 1wnj s VAL 65 Ca 0.05 -0.32 -0.29 0.00 0.00 0.00 0.00 61.98 61.41 1wnj s VAL 65 Cb -0.14 -0.62 -0.06 0.00 0.00 0.00 0.00 36.38 35.56 1wnj s VAL 65 CO 0.03 0.22 0.93 -0.60 0.00 0.00 0.00 175.10 175.68 1wnj s ARG 66 N 0.15 4.66 0.09 2.72 3.52 -0.46 -1.40 118.95 128.24 1wnj s ARG 66 Ca -0.02 1.38 0.02 0.00 -0.13 0.00 0.00 55.73 56.98 1wnj s ARG 66 Cb -0.07 -3.38 -0.04 0.00 -1.56 0.00 0.00 34.95 29.90 1wnj s ARG 66 CO 0.00 0.22 -0.06 0.12 -0.81 0.00 0.00 175.30 174.76 1wnj s PHE 67 N 0.02 0.86 -0.29 5.12 2.19 0.15 -4.89 117.98 121.15 1wnj s PHE 67 Ca 0.46 -0.92 -0.05 0.00 0.33 0.00 0.00 56.93 56.75 1wnj s PHE 67 Cb -0.23 -0.50 0.02 0.00 -1.31 0.00 0.00 43.02 41.00 1wnj s PHE 67 CO 0.29 -0.16 0.04 0.99 1.83 0.00 0.00 175.22 178.20 1wnj s THR 68 N -3.59 3.54 0.18 0.12 2.01 -1.26 -1.00 115.64 115.64 1wnj s THR 68 Ca 0.11 -0.94 -0.18 0.00 0.31 0.00 0.00 61.69 60.99 1wnj s THR 68 Cb 0.05 -2.88 0.03 0.00 0.01 0.00 0.00 72.50 69.72 1wnj s THR 68 CO -0.05 0.04 0.52 -0.89 -0.69 0.00 0.00 174.62 173.55 1wnj s THR 69 N 1.41 0.03 0.00 -0.82 2.01 -1.26 -4.98 115.64 112.03 1wnj s THR 69 Ca 0.00 -0.66 0.00 0.00 0.31 0.00 0.00 61.69 61.34 1wnj s THR 69 Cb -0.18 -1.46 0.00 0.00 0.01 0.00 0.00 72.50 70.87 1wnj s THR 69 CO 0.00 -0.13 0.00 0.61 -0.69 0.00 0.00 174.62 174.42 1wnj n GLY 70 N -0.33 0.22 2.84 4.40 0.00 -1.26 -4.38 105.19 106.67 1wnj n GLY 70 Ca -0.12 -1.67 -0.15 0.00 0.00 0.00 0.00 46.02 44.08 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 -1.53 0.27 0.14 1.61 1.01 -1.26 -4.70 116.67 112.22 1wnj s ASP 71 Ca 0.00 -0.02 0.00 0.00 0.71 0.00 0.00 52.55 53.25 1wnj s ASP 71 Cb 0.00 -0.12 -0.00 0.00 1.01 0.00 0.00 42.92 43.81 1wnj s ASP 71 CO 0.00 -0.06 0.18 0.00 0.21 0.00 0.00 175.17 175.49 1wnj n ALA 72 N 3.76 -0.01 1.12 5.23 0.00 -1.26 -5.03 120.51 124.32 1wnj n ALA 72 Ca -0.22 -0.72 0.12 0.00 0.00 0.00 0.00 53.44 52.62 1wnj n ALA 72 Cb 0.53 0.58 0.61 0.00 0.00 0.00 0.00 19.45 21.17 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 -0.25 0.30 -4.41 0.00 2.81 -1.26 -4.77 117.12 109.54 1wnj n MET 73 Ca 0.01 0.06 -0.21 0.00 -1.81 0.00 0.00 57.70 55.75 1wnj n MET 73 Cb 0.25 -1.50 -0.10 0.00 -0.71 0.00 0.00 33.22 31.15 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 -2.64 2.69 0.81 7.83 0.01 -1.26 -5.14 113.70 116.01 1wnj s SER 74 Ca 0.22 -1.17 -0.12 0.00 1.31 0.00 0.00 55.95 56.18 1wnj s SER 74 Cb 0.17 -0.16 0.08 0.00 0.21 0.00 0.00 66.02 66.32 1wnj s SER 74 CO 0.39 -0.33 1.16 -0.54 0.41 0.00 0.00 173.24 174.33 1wnj s LYS 75 N -3.72 1.72 0.29 12.44 1.02 -1.26 -4.94 119.74 125.28 1wnj s LYS 75 Ca 0.29 1.57 0.09 0.00 0.02 0.00 0.00 55.97 57.94 1wnj s LYS 75 Cb 0.03 -1.80 -0.06 0.00 -0.52 0.00 0.00 37.83 35.48 1wnj s LYS 75 CO 0.11 -2.12 -0.13 1.03 -0.92 0.00 0.00 175.35 173.33 1wnj s ARG 76 N -4.37 1.65 0.00 1.68 1.81 -1.26 -4.95 118.95 113.51 1wnj s ARG 76 Ca 0.69 -1.80 0.00 0.00 -1.72 0.00 0.00 55.73 52.90 1wnj s ARG 76 Cb -0.24 -1.52 -0.01 0.00 -0.45 0.00 0.00 34.95 32.73 1wnj s ARG 76 CO 0.52 0.18 -0.02 0.45 -0.68 0.00 0.00 175.30 175.75 1wnj s SER 77 N -3.50 0.22 0.27 0.23 0.15 -1.26 -4.64 113.70 105.17 1wnj s SER 77 Ca 0.30 -0.13 -0.01 0.00 0.70 0.00 0.00 55.95 56.80 1wnj s SER 77 Cb -0.00 0.00 -0.02 0.00 -1.71 0.00 0.00 66.02 64.29 1wnj s SER 77 CO 0.14 -0.04 0.30 -0.54 1.20 0.00 0.00 173.24 174.29 1wnj s LYS 78 N -0.35 1.54 -0.09 5.44 -0.14 -0.17 -4.86 119.74 121.12 1wnj s LYS 78 Ca -0.03 -1.68 -0.08 0.00 -1.36 0.00 0.00 55.97 52.83 1wnj s LYS 78 Cb -0.03 0.36 0.02 0.00 -1.68 0.00 0.00 37.83 36.50 1wnj s LYS 78 CO -0.00 -0.58 0.23 -0.06 -0.76 0.00 0.00 175.35 174.18 1wnj s PHE 79 N -3.73 -0.26 -0.20 3.18 0.40 -1.26 -0.67 117.98 115.44 1wnj s PHE 79 Ca 0.35 0.63 -0.02 0.00 -0.60 0.00 0.00 56.93 57.28 1wnj s PHE 79 Cb 0.03 0.08 -0.00 0.00 0.51 0.00 0.00 43.02 43.64 1wnj s PHE 79 CO 0.17 -0.13 -0.09 0.00 0.70 0.00 0.00 175.22 175.87 1wnj s ALA 80 N 0.23 2.69 -0.38 5.36 0.00 -0.49 -0.86 121.76 128.31 1wnj s ALA 80 Ca -0.01 -1.14 -0.20 0.00 0.00 0.00 0.00 51.96 50.61 1wnj s ALA 80 Cb -0.02 -1.53 0.01 0.00 0.00 0.00 0.00 23.12 21.57 1wnj s ALA 80 CO -0.01 -0.32 0.60 -1.17 0.00 0.00 0.00 175.76 174.87 1wnj s LEU 81 N 1.28 4.36 0.06 0.00 1.98 -1.03 -1.94 118.68 123.40 1wnj s LEU 81 Ca 0.03 -0.05 -0.10 0.00 -2.89 0.00 0.00 54.13 51.12 1wnj s LEU 81 Cb -0.14 -2.71 -0.06 0.00 0.66 0.00 0.00 46.19 43.94 1wnj s LEU 81 CO -0.04 -0.62 0.39 -0.63 -1.89 0.00 0.00 176.35 173.56 1wnj s ILE 82 N 2.65 5.10 -0.13 6.68 1.09 0.73 -0.76 121.20 136.57 1wnj s ILE 82 Ca 0.22 0.48 0.01 0.00 -1.10 0.00 0.00 60.65 60.27 1wnj s ILE 82 Cb -0.15 -3.65 0.02 0.00 -1.06 0.00 0.00 42.46 37.62 1wnj s ILE 82 CO 0.16 0.33 -0.16 -0.89 -0.10 0.00 0.00 174.94 174.28 1wnj s THR 83 N -1.35 1.62 -0.21 2.92 2.01 0.23 -0.60 115.64 120.26 1wnj s THR 83 Ca 0.31 -0.70 -0.10 0.00 0.31 0.00 0.00 61.69 61.51 1wnj s THR 83 Cb -0.14 -1.49 -0.05 0.00 0.01 0.00 0.00 72.50 70.83 1wnj s THR 83 CO 0.17 0.47 0.14 0.86 -0.69 0.00 0.00 174.62 175.56 1wnj s TRP 84 N 1.13 3.38 -0.27 4.92 -0.11 0.41 -0.81 118.94 127.58 1wnj s TRP 84 Ca -0.03 0.29 -0.01 0.00 1.22 0.00 0.00 56.10 57.58 1wnj s TRP 84 Cb -0.14 -2.19 0.09 0.00 -1.50 0.00 0.00 33.47 29.73 1wnj s TRP 84 CO -0.05 0.22 0.06 0.42 -4.62 0.00 0.00 176.95 172.99 1wnj s ILE 85 N 0.55 0.87 -0.01 5.86 1.01 -0.25 -0.49 121.20 128.73 1wnj s ILE 85 Ca 0.08 -1.17 -0.34 0.00 0.00 0.00 0.00 60.65 59.21 1wnj s ILE 85 Cb -0.12 -1.53 -0.12 0.00 0.01 0.00 0.00 42.46 40.70 1wnj s ILE 85 CO -0.00 -0.50 1.80 0.61 0.00 0.00 0.00 174.94 176.86 1wnj n GLY 86 N 4.88 1.39 0.00 6.18 0.00 -0.58 -4.08 105.19 112.97 1wnj n GLY 86 Ca -0.05 0.80 0.00 0.00 0.00 0.00 0.00 46.02 46.78 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 5.80 0.00 0.12 1.61 4.07 -1.24 -1.21 120.64 129.79 1wnj n GLU 87 Ca 0.21 0.14 0.04 0.00 -0.06 0.00 0.00 57.16 57.49 1wnj n GLU 87 Cb 0.30 -1.55 0.02 0.00 -0.06 0.00 0.00 31.44 30.15 1wnj n GLU 87 CO 0.00 0.00 0.00 -0.91 -0.06 0.00 0.00 177.13 176.16 1wnj h ASN 88 N 0.00 0.00 -3.57 4.31 2.35 -1.86 -3.45 115.58 113.35 1wnj h ASN 88 Ca 0.00 0.00 -0.52 0.00 -0.55 0.00 0.00 56.30 55.23 1wnj h ASN 88 Cb 0.09 0.00 -0.03 0.00 0.05 0.00 0.00 38.32 38.43 1wnj h ASN 88 CO 0.00 0.38 0.10 0.54 -1.65 0.00 0.00 177.43 176.80 1wnj s VAL 89 N -3.04 4.59 0.31 2.81 0.11 -0.35 -5.06 120.40 119.77 1wnj s VAL 89 Ca 0.02 1.24 -0.02 0.00 -2.93 0.00 0.00 61.98 60.29 1wnj s VAL 89 Cb 0.08 -3.83 -0.01 0.00 -1.53 0.00 0.00 36.38 31.08 1wnj s VAL 89 CO 0.75 0.18 0.40 -0.55 -3.33 0.00 0.00 175.10 172.56 1wnj s SER 90 N -1.70 0.82 0.95 3.54 0.15 -1.26 -4.80 113.70 111.39 1wnj s SER 90 Ca 0.44 -1.45 0.00 0.00 0.70 0.00 0.00 55.95 55.64 1wnj s SER 90 Cb -0.16 0.60 0.00 0.00 -1.71 0.00 0.00 66.02 64.75 1wnj s SER 90 CO 0.21 -1.19 0.00 0.61 1.20 0.00 0.00 173.24 174.07 1wnj n GLY 91 N -0.52 1.56 0.28 9.45 0.00 -1.26 -3.52 105.19 111.18 1wnj n GLY 91 Ca 0.02 -0.55 -0.02 0.00 0.00 0.00 0.00 46.02 45.46 1wnj n GLY 91 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 1wnj h LEU 92 N 0.00 -0.77 -1.07 0.99 6.46 -2.00 0.41 115.31 119.33 1wnj h LEU 92 Ca 0.00 0.20 -0.02 0.00 -0.12 0.00 0.00 57.88 57.94 1wnj h LEU 92 Cb 0.00 0.45 -0.04 0.00 -0.73 0.00 0.00 40.66 40.34 1wnj h LEU 92 CO 0.00 -0.24 0.42 1.56 -0.62 0.00 0.00 178.44 179.55 1wnj h GLN 93 N -0.07 1.06 -0.15 1.25 7.50 -1.99 0.17 115.11 122.88 1wnj h GLN 93 Ca 0.27 -0.12 -0.02 0.00 0.50 0.00 0.00 58.65 59.28 1wnj h GLN 93 Cb 0.49 -0.21 -0.01 0.00 0.05 0.00 0.00 27.48 27.81 1wnj h GLN 93 CO -0.64 0.78 0.01 -0.09 -1.50 0.00 0.00 178.83 177.39 1wnj h ARG 94 N 1.07 0.26 -0.01 1.46 2.43 -1.34 -3.00 114.38 115.25 1wnj h ARG 94 Ca 0.27 -0.08 0.00 0.00 -0.81 0.00 0.00 59.98 59.37 1wnj h ARG 94 Cb 0.03 -0.03 -0.00 0.00 -0.42 0.00 0.00 29.97 29.55 1wnj h ARG 94 CO -0.04 0.47 0.01 0.00 -1.51 0.00 0.00 179.97 178.89 1wnj h ALA 95 N 0.78 1.72 -0.87 2.80 0.00 -0.10 -2.34 119.26 121.26 1wnj h ALA 95 Ca 0.04 -0.00 0.17 0.00 0.00 0.00 0.00 54.91 55.13 1wnj h ALA 95 Cb 0.34 0.00 -0.10 0.00 0.00 0.00 0.00 17.79 18.03 1wnj h ALA 95 CO 0.01 -0.02 0.43 0.87 0.00 0.00 0.00 179.25 180.54 1wnj h LYS 96 N 0.00 0.54 -0.80 0.00 1.57 -0.54 0.10 116.57 117.44 1wnj h LYS 96 Ca 0.01 -0.03 0.14 0.00 -1.87 0.00 0.00 60.65 58.89 1wnj h LYS 96 Cb 0.03 -0.12 -0.06 0.00 0.08 0.00 0.00 32.23 32.16 1wnj h LYS 96 CO -0.00 0.36 0.53 1.15 -0.57 0.00 0.00 179.45 180.91 1wnj h THR 97 N 0.55 0.84 0.00 -0.16 2.02 -1.56 0.18 112.91 114.78 1wnj h THR 97 Ca 0.50 -0.19 -0.07 0.00 0.77 0.00 0.00 66.41 67.42 1wnj h THR 97 Cb 0.79 0.23 -0.01 0.00 -1.74 0.00 0.00 68.15 67.42 1wnj h THR 97 CO -0.42 0.10 -0.31 1.23 0.37 0.00 0.00 175.52 176.49 1wnj h GLY 98 N 0.56 0.00 0.24 2.16 0.00 -1.13 0.20 103.07 105.09 1wnj h GLY 98 Ca 0.39 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.72 1wnj h GLY 98 CO -0.15 0.00 -0.67 2.41 0.00 0.00 0.00 176.54 178.13 1wnj n THR 99 N -3.63 0.00 -0.08 4.70 -1.04 0.15 -4.12 114.28 110.25 1wnj n THR 99 Ca -0.01 -0.05 -0.07 0.00 -2.04 0.00 0.00 64.05 61.88 1wnj n THR 99 Cb 0.43 0.70 -0.13 0.00 -1.82 0.00 0.00 70.33 69.52 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 -1.20 1.05 -0.23 8.00 8.00 0.39 -4.36 116.55 128.20 1wnj n ASP 100 Ca 0.06 0.00 0.17 0.00 0.71 0.00 0.00 54.79 55.73 1wnj n ASP 100 Cb 0.35 0.93 0.49 0.00 -0.02 0.00 0.00 41.12 42.86 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 0.45 -0.63 -1.24 1.57 -1.17 0.12 116.57 115.66 1wnj h LYS 101 Ca -0.42 -0.03 -0.04 0.00 -1.87 0.00 0.00 60.65 58.30 1wnj h LYS 101 Cb 1.95 -0.10 -0.03 0.00 0.08 0.00 0.00 32.23 34.13 1wnj h LYS 101 CO 0.02 0.30 0.24 0.00 -0.57 0.00 0.00 179.45 179.44 1wnj h THR 102 N 0.46 1.23 0.84 -0.16 1.03 -1.82 0.32 112.91 114.81 1wnj h THR 102 Ca 0.45 -0.72 -0.04 0.00 -0.01 0.00 0.00 66.41 66.08 1wnj h THR 102 Cb 1.02 0.49 0.01 0.00 -1.07 0.00 0.00 68.15 68.60 1wnj h THR 102 CO -0.17 0.29 -0.41 -0.07 -0.01 0.00 0.00 175.52 175.15 1wnj h LEU 103 N 0.91 -0.96 -1.63 0.00 3.38 -0.99 -0.58 115.31 115.44 1wnj h LEU 103 Ca 0.21 0.03 -0.03 0.00 0.09 0.00 0.00 57.88 58.18 1wnj h LEU 103 Cb 0.20 0.25 -0.01 0.00 0.09 0.00 0.00 40.66 41.19 1wnj h LEU 103 CO -0.02 -0.60 -0.09 1.62 0.09 0.00 0.00 178.44 179.44 1wnj h VAL 104 N -1.30 1.12 -0.37 1.22 3.04 -1.55 -2.46 116.25 115.94 1wnj h VAL 104 Ca -0.12 -0.52 0.01 0.00 -1.01 0.00 0.00 66.70 65.06 1wnj h VAL 104 Cb 0.87 1.17 -0.02 0.00 -2.01 0.00 0.00 31.29 31.29 1wnj h VAL 104 CO 0.19 0.16 0.23 0.50 -1.01 0.00 0.00 177.57 177.64 1wnj h LYS 105 N 0.11 0.46 -0.19 4.17 3.11 -0.62 -0.64 116.57 122.99 1wnj h LYS 105 Ca 0.03 -0.03 0.05 0.00 -2.81 0.00 0.00 60.65 57.89 1wnj h LYS 105 Cb 0.25 -0.10 -0.01 0.00 -1.00 0.00 0.00 32.23 31.36 1wnj h LYS 105 CO 0.01 0.31 0.22 0.93 -2.81 0.00 0.00 179.45 178.11 1wnj h GLU 106 N 0.48 0.00 0.00 1.90 4.39 -0.61 -1.51 114.58 119.23 1wnj h GLU 106 Ca 0.14 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.84 1wnj h GLU 106 Cb -0.03 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.62 1wnj h GLU 106 CO -0.04 0.00 -0.20 0.28 -1.16 0.00 0.00 179.01 177.89 1wnj h VAL 107 N 0.00 0.00 0.00 3.13 2.07 -1.46 -3.40 116.25 116.59 1wnj h VAL 107 Ca 0.09 -0.75 0.00 0.00 0.82 0.00 0.00 66.70 66.86 1wnj h VAL 107 Cb 0.54 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.31 1wnj h VAL 107 CO -0.00 0.00 0.00 0.52 0.02 0.00 0.00 177.57 178.11 1wnj n VAL 108 N -4.05 0.32 0.10 2.57 0.31 -0.29 -4.60 118.33 112.68 1wnj n VAL 108 Ca -0.03 0.00 0.20 0.00 -0.01 0.00 0.00 64.34 64.50 1wnj n VAL 108 Cb 0.10 -0.58 0.76 0.00 -0.91 0.00 0.00 33.84 33.21 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 0.97 0.00 -4.19 5.55 1.08 -1.51 -3.20 115.11 113.81 1wnj h GLN 109 Ca 0.00 0.00 -0.77 0.00 -1.45 0.00 0.00 58.65 56.43 1wnj h GLN 109 Cb 0.38 0.00 -0.23 0.00 -0.05 0.00 0.00 27.48 27.58 1wnj h GLN 109 CO 0.00 0.00 0.85 1.21 -0.95 0.00 0.00 178.83 179.94 1wnj s ASN 110 N -5.57 7.14 0.22 1.46 2.47 -1.26 -4.94 114.94 114.46 1wnj s ASN 110 Ca -0.04 -3.19 -0.02 0.00 0.42 0.00 0.00 52.86 50.02 1wnj s ASN 110 Cb 0.16 -2.30 -0.03 0.00 -1.45 0.00 0.00 41.25 37.62 1wnj s ASN 110 CO 0.58 -0.55 0.20 0.72 -3.72 0.00 0.00 177.10 174.33 1wnj s PHE 111 N 0.29 1.07 -0.04 0.43 -0.71 -1.21 -4.81 117.98 113.00 1wnj s PHE 111 Ca 0.35 -1.29 -0.02 0.00 -1.04 0.00 0.00 56.93 54.93 1wnj s PHE 111 Cb -0.07 -0.44 -0.01 0.00 -1.21 0.00 0.00 43.02 41.30 1wnj s PHE 111 CO -0.05 -0.72 -0.05 0.00 -1.34 0.00 0.00 175.22 173.07 1wnj h ALA 112 N 2.52 0.00 -2.99 1.99 0.00 -1.35 -3.45 119.26 115.99 1wnj h ALA 112 Ca -0.34 -0.25 -0.02 0.00 0.00 0.00 0.00 54.91 54.30 1wnj h ALA 112 Cb 1.25 0.13 -0.02 0.00 0.00 0.00 0.00 17.79 19.15 1wnj h ALA 112 CO 0.49 0.13 0.21 0.15 0.00 0.00 0.00 179.25 180.23 1wnj s LYS 113 N -1.36 2.07 0.40 0.00 3.01 -1.23 -5.03 119.74 117.61 1wnj s LYS 113 Ca -0.04 -1.35 0.07 0.00 -1.01 0.00 0.00 55.97 53.65 1wnj s LYS 113 Cb 0.01 0.60 -0.05 0.00 -1.01 0.00 0.00 37.83 37.37 1wnj s LYS 113 CO 0.06 -0.96 0.15 -1.83 0.51 0.00 0.00 175.35 173.28 1wnj s GLU 114 N -2.84 2.20 0.02 1.68 1.03 -1.26 -2.47 118.70 117.06 1wnj s GLU 114 Ca 0.16 -1.85 -0.02 0.00 0.03 0.00 0.00 54.97 53.30 1wnj s GLU 114 Cb -0.05 -1.96 -0.01 0.00 -0.80 0.00 0.00 34.13 31.31 1wnj s GLU 114 CO 0.11 -0.08 0.01 0.12 -1.33 0.00 0.00 175.26 174.08 1wnj s PHE 115 N -2.60 0.20 -0.10 4.83 2.19 0.06 -4.88 117.98 117.68 1wnj s PHE 115 Ca 0.40 -0.42 0.03 0.00 0.33 0.00 0.00 56.93 57.27 1wnj s PHE 115 Cb 0.04 -0.15 0.01 0.00 -1.31 0.00 0.00 43.02 41.60 1wnj s PHE 115 CO 0.22 -0.20 -0.21 0.08 1.83 0.00 0.00 175.22 176.94 1wnj s VAL 116 N -1.38 1.85 0.05 3.12 1.01 -1.26 -0.60 120.40 123.19 1wnj s VAL 116 Ca -0.15 -0.89 0.04 0.00 0.00 0.00 0.00 61.98 60.98 1wnj s VAL 116 Cb -0.09 -1.63 -0.02 0.00 0.00 0.00 0.00 36.38 34.64 1wnj s VAL 116 CO -0.00 0.51 -0.11 -0.63 0.00 0.00 0.00 175.10 174.87 1wnj s ILE 117 N 0.54 0.80 0.00 2.22 1.01 0.01 -4.95 121.20 120.83 1wnj s ILE 117 Ca -0.15 -1.09 0.00 0.00 0.00 0.00 0.00 60.65 59.41 1wnj s ILE 117 Cb -0.17 -0.80 0.00 0.00 0.01 0.00 0.00 42.46 41.50 1wnj s ILE 117 CO 0.05 -0.24 0.06 -1.54 0.00 0.00 0.00 174.94 173.27 1wnj n SER 118 N 1.55 0.00 -4.12 3.58 3.41 -1.26 -1.09 113.62 115.70 1wnj n SER 118 Ca -0.21 -1.00 -0.25 0.00 -0.26 0.00 0.00 58.87 57.15 1wnj n SER 118 Cb 0.55 0.00 -0.16 0.00 -0.26 0.00 0.00 64.21 64.34 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 1.97 0.19 4.04 2.15 -1.26 -3.67 116.67 120.08 1wnj s ASP 119 Ca 0.00 -0.32 -0.16 0.00 0.43 0.00 0.00 52.55 52.50 1wnj s ASP 119 Cb 0.00 -0.47 0.16 0.00 -0.30 0.00 0.00 42.92 42.31 1wnj s ASP 119 CO 0.00 0.15 1.64 -0.09 -0.17 0.00 0.00 175.17 176.70 1wnj h ARG 120 N 6.15 -0.03 -0.24 4.34 1.12 -1.98 -1.00 114.38 122.74 1wnj h ARG 120 Ca -0.34 0.00 -0.08 0.00 -1.11 0.00 0.00 59.98 58.46 1wnj h ARG 120 Cb 1.17 0.01 -0.01 0.00 -0.01 0.00 0.00 29.97 31.12 1wnj h ARG 120 CO 0.48 -0.02 -0.19 0.87 -3.11 0.00 0.00 179.97 178.00 1wnj h LYS 121 N -0.03 0.43 0.00 0.20 6.56 -1.97 -1.45 116.57 120.30 1wnj h LYS 121 Ca 0.24 -0.14 -0.03 0.00 -1.06 0.00 0.00 60.65 59.67 1wnj h LYS 121 Cb 0.40 -0.04 -0.00 0.00 -0.57 0.00 0.00 32.23 32.02 1wnj h LYS 121 CO -0.54 0.61 -0.12 1.49 -2.06 0.00 0.00 179.45 178.82 1wnj h GLU 122 N 0.39 0.00 0.00 3.15 4.81 -1.71 -3.13 114.58 118.08 1wnj h GLU 122 Ca 0.07 0.00 -0.10 0.00 -0.13 0.00 0.00 59.36 59.20 1wnj h GLU 122 Cb 0.56 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.93 1wnj h GLU 122 CO 0.04 0.12 -0.84 1.25 -0.73 0.00 0.00 179.01 178.85 1wnj h LEU 123 N 0.00 0.00 -9.44 1.64 7.12 -0.12 -3.47 115.31 111.05 1wnj h LEU 123 Ca -0.00 0.00 -0.55 0.00 0.13 0.00 0.00 57.88 57.46 1wnj h LEU 123 Cb 0.47 0.00 0.03 0.00 -0.53 0.00 0.00 40.66 40.64 1wnj h LEU 123 CO 0.02 0.39 1.10 -0.62 -0.13 0.00 0.00 178.44 179.20 1wnj n GLU 124 N -3.01 2.63 0.29 1.25 -0.58 -1.10 -4.88 120.64 115.26 1wnj n GLU 124 Ca -0.02 0.96 0.19 0.00 -0.42 0.00 0.00 57.16 57.87 1wnj n GLU 124 Cb 0.72 -2.85 0.91 0.00 -0.57 0.00 0.00 31.44 29.65 1wnj n GLU 124 CO 0.00 0.00 0.00 0.93 -0.48 0.00 0.00 177.13 177.58 1wnj h GLU 125 N 8.79 0.00 -0.31 3.49 5.08 -1.91 -3.26 114.58 126.46 1wnj h GLU 125 Ca -0.47 0.00 0.07 0.00 -1.00 0.00 0.00 59.36 57.96 1wnj h GLU 125 Cb 1.24 0.00 -0.07 0.00 0.50 0.00 0.00 28.75 30.42 1wnj h GLU 125 CO 0.94 0.00 -0.16 0.22 -1.00 0.00 0.00 179.01 179.01 1wnj h ASP 126 N 0.00 -0.54 1.13 1.42 3.58 -1.96 0.20 116.42 120.25 1wnj h ASP 126 Ca 0.00 0.13 -0.11 0.00 0.42 0.00 0.00 57.03 57.47 1wnj h ASP 126 Cb 0.26 0.29 -0.02 0.00 1.72 0.00 0.00 39.33 41.59 1wnj h ASP 126 CO 0.00 -0.20 -0.92 2.19 -2.88 0.00 0.00 179.24 177.43 1wnj h PHE 127 N -0.12 0.00 -0.91 0.28 -0.00 -1.93 -3.26 116.94 111.00 1wnj h PHE 127 Ca 0.16 0.00 0.08 0.00 -0.00 0.00 0.00 57.97 58.21 1wnj h PHE 127 Cb 0.36 0.00 -0.06 0.00 -0.00 0.00 0.00 35.95 36.25 1wnj h PHE 127 CO -0.36 0.43 0.59 0.82 -0.00 0.00 0.00 178.31 179.79 1wnj h ILE 128 N 0.00 1.04 -0.31 0.88 2.04 -1.41 0.14 117.51 119.88 1wnj h ILE 128 Ca -0.07 -0.34 0.07 0.00 1.00 0.00 0.00 64.86 65.51 1wnj h ILE 128 Cb 1.39 -0.05 -0.07 0.00 -0.74 0.00 0.00 36.82 37.36 1wnj h ILE 128 CO 0.04 0.18 -0.12 0.11 0.00 0.00 0.00 178.15 178.37 1wnj h LYS 129 N 1.00 -0.05 -0.33 2.37 1.57 -1.03 0.19 116.57 120.28 1wnj h LYS 129 Ca 0.40 0.00 -0.08 0.00 -1.87 0.00 0.00 60.65 59.11 1wnj h LYS 129 Cb 0.26 0.01 -0.02 0.00 0.08 0.00 0.00 32.23 32.57 1wnj h LYS 129 CO -0.16 -0.04 -0.13 1.03 -0.57 0.00 0.00 179.45 179.58 1wnj h SER 130 N -0.06 0.57 -0.16 0.86 0.87 -1.35 -0.85 113.55 113.42 1wnj h SER 130 Ca 0.16 -0.16 -0.01 0.00 -1.23 0.00 0.00 61.79 60.55 1wnj h SER 130 Cb 0.29 -0.15 -0.01 0.00 -0.44 0.00 0.00 62.40 62.09 1wnj h SER 130 CO -0.35 0.73 0.06 -0.08 -0.53 0.00 0.00 176.83 176.65 1wnj h GLU 131 N 0.53 0.25 -0.36 2.24 4.57 0.22 0.40 114.58 122.44 1wnj h GLU 131 Ca 0.09 -0.05 -0.03 0.00 -1.18 0.00 0.00 59.36 58.19 1wnj h GLU 131 Cb 0.54 -0.04 -0.02 0.00 -0.16 0.00 0.00 28.75 29.07 1wnj h GLU 131 CO 0.03 0.35 0.08 -0.07 -1.18 0.00 0.00 179.01 178.23 1wnj h LEU 132 N 0.10 0.49 -0.47 1.64 3.38 -0.53 0.55 115.31 120.47 1wnj h LEU 132 Ca 0.05 -0.07 -0.06 0.00 0.09 0.00 0.00 57.88 57.90 1wnj h LEU 132 Cb 0.20 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 40.81 1wnj h LEU 132 CO -0.00 0.50 0.05 0.11 0.09 0.00 0.00 178.44 179.18 1wnj h LYS 133 N 0.52 0.79 0.26 1.13 1.57 -0.74 -1.50 116.57 118.61 1wnj h LYS 133 Ca 0.12 -0.23 -0.01 0.00 -1.87 0.00 0.00 60.65 58.66 1wnj h LYS 133 Cb 0.21 -0.08 0.00 0.00 0.08 0.00 0.00 32.23 32.44 1wnj h LYS 133 CO -0.00 0.82 -0.13 0.87 -0.57 0.00 0.00 179.45 180.44 1wnj h LYS 134 N 0.65 -0.34 -0.81 3.15 1.79 -0.11 -2.43 116.57 118.47 1wnj h LYS 134 Ca 0.14 0.02 0.00 0.00 -2.18 0.00 0.00 60.65 58.63 1wnj h LYS 134 Cb 0.43 0.08 0.00 0.00 -1.58 0.00 0.00 32.23 31.16 1wnj h LYS 134 CO 0.01 -0.17 0.00 0.00 -1.08 0.00 0.00 179.45 178.22 1wnj n ALA 135 N -2.29 2.20 -1.21 3.86 0.00 0.11 -4.90 120.51 118.28 1wnj n ALA 135 Ca -0.10 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 53.04 1wnj n ALA 135 Cb 0.19 -1.00 0.24 0.00 0.00 0.00 0.00 19.45 18.88 1wnj n ALA 135 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.50 177.70 1wnj s GLY 136 N -0.17 1.62 0.00 0.00 0.00 -0.57 -4.96 107.32 103.24 1wnj s GLY 136 Ca 0.00 -1.06 0.00 0.00 0.00 0.00 0.00 44.72 43.66 1wnj s GLY 136 CO 0.00 -0.16 0.00 0.61 0.00 0.00 0.00 173.10 173.55 1wnj n GLY 137 N -1.39 -0.33 3.77 0.20 0.00 -1.26 -5.07 105.19 101.10 1wnj n GLY 137 Ca 0.15 -1.06 -0.05 0.00 0.00 0.00 0.00 46.02 45.05 1wnj n GLY 137 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wnj s ALA 138 N 0.00 -1.49 -0.27 4.61 0.00 -1.26 -5.08 121.76 118.27 1wnj s ALA 138 Ca 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 51.96 51.97 1wnj s ALA 138 Cb 0.00 0.73 0.16 0.00 0.00 0.00 0.00 23.12 24.00 1wnj s ALA 138 CO 0.00 -1.01 0.44 1.21 0.00 0.00 0.00 175.76 176.39 1wnj s ASN 139 N -2.90 -0.09 -0.24 0.00 3.04 -1.26 -4.93 114.94 108.55 1wnj s ASN 139 Ca 0.11 0.09 -0.03 0.00 0.04 0.00 0.00 52.86 53.07 1wnj s ASN 139 Cb -0.03 1.34 0.10 0.00 -1.54 0.00 0.00 41.25 41.11 1wnj s ASN 139 CO 0.03 -0.31 0.19 -0.31 -3.04 0.00 0.00 177.10 173.65 1wnj s TYR 140 N 2.61 -0.06 0.45 0.43 2.02 -1.26 -5.14 117.35 116.40 1wnj s TYR 140 Ca 0.13 -0.30 -0.25 0.00 -0.37 0.00 0.00 57.07 56.28 1wnj s TYR 140 Cb -0.14 -0.60 -0.08 0.00 -0.40 0.00 0.00 41.96 40.74 1wnj s TYR 140 CO -0.23 -0.73 1.33 0.34 -1.57 0.00 0.00 175.55 174.69 1wnj s ASP 141 N 2.24 5.95 -0.66 2.29 2.15 -1.26 -4.95 116.67 122.42 1wnj s ASP 141 Ca 0.07 2.71 -0.24 0.00 0.43 0.00 0.00 52.55 55.52 1wnj s ASP 141 Cb -0.15 -2.64 0.05 0.00 -0.30 0.00 0.00 42.92 39.88 1wnj s ASP 141 CO -0.24 -1.11 1.05 0.00 -0.17 0.00 0.00 175.17 174.71 1wnj s ALA 142 N -1.29 3.02 0.24 3.66 0.00 -1.26 -5.01 121.76 121.12 1wnj s ALA 142 Ca 0.62 -1.61 0.07 0.00 0.00 0.00 0.00 51.96 51.04 1wnj s ALA 142 Cb -0.39 -3.96 -0.04 0.00 0.00 0.00 0.00 23.12 18.74 1wnj s ALA 142 CO 0.49 -2.86 0.22 -0.65 0.00 0.00 0.00 175.76 172.95 1wnj s GLN 143 N 4.53 3.00 -1.13 0.00 -0.21 -1.26 -4.60 119.66 119.99 1wnj s GLN 143 Ca 0.27 -1.00 -0.06 0.00 0.02 0.00 0.00 55.36 54.59 1wnj s GLN 143 Cb -0.14 -2.62 0.01 0.00 1.00 0.00 0.00 33.01 31.26 1wnj s GLN 143 CO 0.13 0.41 0.82 2.41 -2.12 0.00 0.00 175.29 176.94 1wnj n THR 144 N -1.15 -2.17 1.30 -0.19 -1.04 -1.26 -5.32 114.28 104.45 1wnj n THR 144 Ca -0.08 0.00 0.10 0.00 -2.04 0.00 0.00 64.05 62.03 1wnj n THR 144 Cb 0.57 -3.36 0.62 0.00 -1.82 0.00 0.00 70.33 66.35 1wnj n THR 144 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81