#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wnj n ILE 2 N 0.00 3.86 -2.04 -0.61 5.41 -1.26 -4.27 119.36 120.45 1wnj n ILE 2 Ca 0.00 -3.89 -0.02 0.00 1.00 0.00 0.00 62.75 59.85 1wnj n ILE 2 Cb 0.00 -2.43 -0.02 0.00 -0.71 0.00 0.00 39.64 36.49 1wnj n ILE 2 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 176.55 175.41 1wnj n ARG 3 N 7.44 0.00 -4.30 0.38 0.63 -1.26 -5.14 116.66 114.40 1wnj n ARG 3 Ca 0.48 -0.60 -0.28 0.00 -0.92 0.00 0.00 57.85 56.53 1wnj n ARG 3 Cb 0.44 0.08 -0.06 0.00 0.45 0.00 0.00 32.46 33.36 1wnj n ARG 3 CO 0.00 0.00 0.00 -1.64 -2.51 0.00 0.00 177.63 173.48 1wnj s MET 4 N 0.00 2.20 -0.41 -0.14 -1.94 -1.26 -5.09 119.30 112.66 1wnj s MET 4 Ca 0.03 -2.08 0.08 0.00 -1.71 0.00 0.00 55.69 52.01 1wnj s MET 4 Cb 0.03 -1.84 0.26 0.00 2.01 0.00 0.00 34.83 35.29 1wnj s MET 4 CO -0.01 -0.31 0.57 0.00 -0.01 0.00 0.00 175.02 175.25 1wnj n ALA 5 N -1.36 2.52 -2.27 3.03 0.00 -1.26 -5.10 120.51 116.07 1wnj n ALA 5 Ca -0.07 -3.51 -0.15 0.00 0.00 0.00 0.00 53.44 49.71 1wnj n ALA 5 Cb 0.65 -0.83 -0.10 0.00 0.00 0.00 0.00 19.45 19.17 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 -1.48 0.45 0.33 0.00 2.01 -1.26 -5.13 115.64 110.56 1wnj s THR 6 Ca 0.36 -1.99 0.05 0.00 0.31 0.00 0.00 61.69 60.41 1wnj s THR 6 Cb 0.19 -2.50 -0.02 0.00 0.01 0.00 0.00 72.50 70.18 1wnj s THR 6 CO -0.10 -0.10 0.17 2.29 -0.69 0.00 0.00 174.62 176.19 1wnj n LYS 7 N -0.38 0.53 -4.09 4.92 2.85 -0.83 -5.06 118.16 116.10 1wnj n LYS 7 Ca -0.01 -2.95 -0.13 0.00 -1.05 0.00 0.00 58.31 54.16 1wnj n LYS 7 Cb 0.66 1.88 -0.11 0.00 -0.65 0.00 0.00 35.03 36.80 1wnj n LYS 7 CO 0.00 0.00 0.00 0.96 -0.05 0.00 0.00 177.40 178.31 1wnj s ILE 8 N -2.98 0.64 -1.18 0.58 -0.00 -1.26 -2.98 121.20 114.02 1wnj s ILE 8 Ca 0.24 -1.23 -0.11 0.00 -0.00 0.00 0.00 60.65 59.55 1wnj s ILE 8 Cb 0.01 -0.82 0.22 0.00 -0.00 0.00 0.00 42.46 41.87 1wnj s ILE 8 CO 0.17 -0.43 1.42 -0.67 -0.00 0.00 0.00 174.94 175.43 1wnj n ASP 9 N 1.23 5.42 0.30 4.36 2.03 -1.11 -4.83 116.55 123.94 1wnj n ASP 9 Ca -0.21 -3.06 0.16 0.00 0.52 0.00 0.00 54.79 52.20 1wnj n ASP 9 Cb 0.55 -1.47 0.93 0.00 -0.72 0.00 0.00 41.12 40.41 1wnj n ASP 9 CO 0.00 0.00 0.00 0.50 -1.92 0.00 0.00 177.20 175.78 1wnj h LYS 10 N 6.59 0.00 0.32 -0.67 3.64 -1.97 -1.10 116.57 123.39 1wnj h LYS 10 Ca 0.28 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.64 1wnj h LYS 10 Cb 0.81 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.63 1wnj h LYS 10 CO 1.25 0.02 -0.16 0.93 -2.27 0.00 0.00 179.45 179.22 1wnj h GLU 11 N 0.00 -0.42 -0.28 1.90 4.39 -1.99 0.93 114.58 119.12 1wnj h GLU 11 Ca -0.00 0.03 -0.02 0.00 0.34 0.00 0.00 59.36 59.71 1wnj h GLU 11 Cb 0.05 0.09 -0.01 0.00 -0.10 0.00 0.00 28.75 28.78 1wnj h GLU 11 CO 0.00 -0.10 0.11 0.00 -1.16 0.00 0.00 179.01 177.86 1wnj h ALA 12 N -0.59 0.36 -0.42 3.43 0.00 -1.97 -2.93 119.26 117.14 1wnj h ALA 12 Ca -0.04 -0.13 -0.07 0.00 0.00 0.00 0.00 54.91 54.67 1wnj h ALA 12 Cb 0.51 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.17 1wnj h ALA 12 CO 0.07 -0.04 -0.02 0.00 0.00 0.00 0.00 179.25 179.27 1wnj h ARG 14 N 0.65 0.64 0.30 0.00 2.43 -0.70 -1.42 114.38 116.28 1wnj h ARG 14 Ca 0.13 -0.07 -0.01 0.00 -0.81 0.00 0.00 59.98 59.22 1wnj h ARG 14 Cb 0.43 -0.13 0.00 0.00 -0.42 0.00 0.00 29.97 29.85 1wnj h ARG 14 CO 0.02 0.49 -0.15 0.00 -1.51 0.00 0.00 179.97 178.82 1wnj h ALA 15 N 1.62 -0.41 -0.64 2.80 0.00 -1.17 0.22 119.26 121.68 1wnj h ALA 15 Ca 0.17 -0.12 -0.06 0.00 0.00 0.00 0.00 54.91 54.90 1wnj h ALA 15 Cb 0.05 0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.97 1wnj h ALA 15 CO -0.02 -0.69 0.15 0.00 0.00 0.00 0.00 179.25 178.69 1wnj h ALA 16 N 0.20 0.85 -0.94 0.00 0.00 -1.52 -1.92 119.26 115.91 1wnj h ALA 16 Ca -0.04 -0.24 0.08 0.00 0.00 0.00 0.00 54.91 54.71 1wnj h ALA 16 Cb 0.36 -0.25 -0.07 0.00 0.00 0.00 0.00 17.79 17.84 1wnj h ALA 16 CO 0.07 0.57 0.61 -0.92 0.00 0.00 0.00 179.25 179.57 1wnj h TYR 17 N 0.95 1.09 -0.22 0.00 3.20 -1.06 -0.93 116.97 120.00 1wnj h TYR 17 Ca 0.20 0.03 -0.04 0.00 3.14 0.00 0.00 58.73 62.06 1wnj h TYR 17 Cb 0.37 -0.36 -0.01 0.00 1.54 0.00 0.00 36.73 38.27 1wnj h TYR 17 CO 0.03 0.54 -0.02 -0.97 -1.64 0.00 0.00 178.16 176.10 1wnj h ASN 18 N 1.04 0.39 0.19 -2.11 -0.73 -0.11 -1.14 115.58 113.11 1wnj h ASN 18 Ca 0.42 -0.33 -0.00 0.00 1.87 0.00 0.00 56.30 58.26 1wnj h ASN 18 Cb 0.26 -0.11 -0.01 0.00 0.27 0.00 0.00 38.32 38.74 1wnj h ASN 18 CO -0.17 0.63 -0.15 -0.07 -0.37 0.00 0.00 177.43 177.29 1wnj h LEU 19 N 0.14 -0.39 -1.09 0.34 4.07 -0.84 -0.24 115.31 117.30 1wnj h LEU 19 Ca 0.06 0.03 -0.05 0.00 0.08 0.00 0.00 57.88 58.00 1wnj h LEU 19 Cb 0.44 0.13 -0.02 0.00 1.08 0.00 0.00 40.66 42.28 1wnj h LEU 19 CO 0.01 -0.23 0.13 0.58 -1.08 0.00 0.00 178.44 177.85 1wnj h VAL 20 N -0.35 1.22 -0.58 1.22 2.07 -1.22 -1.99 116.25 116.61 1wnj h VAL 20 Ca -0.01 -0.77 -0.05 0.00 0.82 0.00 0.00 66.70 66.69 1wnj h VAL 20 Cb 0.31 0.69 -0.03 0.00 -1.52 0.00 0.00 31.29 30.75 1wnj h VAL 20 CO -0.01 0.29 0.16 -0.09 0.02 0.00 0.00 177.57 177.93 1wnj h ARG 21 N 0.75 0.89 -6.83 1.57 2.43 -1.02 -3.45 114.38 108.73 1wnj h ARG 21 Ca 0.17 -0.18 -0.50 0.00 -0.81 0.00 0.00 59.98 58.66 1wnj h ARG 21 Cb 0.27 -0.14 0.01 0.00 -0.42 0.00 0.00 29.97 29.70 1wnj h ARG 21 CO -0.00 0.79 0.44 0.34 -1.51 0.00 0.00 179.97 180.03 1wnj s ASP 22 N -6.54 7.24 0.05 -3.80 2.15 -0.12 -4.98 116.67 110.67 1wnj s ASP 22 Ca -0.10 2.17 0.26 0.00 0.43 0.00 0.00 52.55 55.31 1wnj s ASP 22 Cb 0.15 -2.62 0.65 0.00 -0.30 0.00 0.00 42.92 40.81 1wnj s ASP 22 CO 0.81 -0.15 1.54 0.47 -0.17 0.00 0.00 175.17 177.66 1wnj n ASP 23 N 1.01 0.47 0.02 -0.34 9.92 -1.26 -3.94 116.55 122.43 1wnj n ASP 23 Ca -0.00 0.10 -0.16 0.00 -0.53 0.00 0.00 54.79 54.20 1wnj n ASP 23 Cb 0.46 -0.05 -0.14 0.00 -0.64 0.00 0.00 41.12 40.75 1wnj n ASP 23 CO 0.00 0.00 0.00 1.23 0.13 0.00 0.00 177.20 178.56 1wnj h GLY 24 N 4.81 0.22 -4.37 0.44 0.00 -1.93 -3.47 103.07 98.77 1wnj h GLY 24 Ca 0.00 -0.55 -0.58 0.00 0.00 0.00 0.00 47.33 46.20 1wnj h GLY 24 CO 0.00 0.49 0.47 -1.26 0.00 0.00 0.00 176.54 176.24 1wnj n SER 25 N -3.35 2.50 0.07 0.19 2.88 -1.25 -4.92 113.62 109.72 1wnj n SER 25 Ca -0.22 1.18 -0.13 0.00 -1.33 0.00 0.00 58.87 58.37 1wnj n SER 25 Cb 1.05 -1.43 -0.03 0.00 -0.75 0.00 0.00 64.21 63.04 1wnj n SER 25 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1wnj h ALA 26 N 2.93 0.40 -2.54 -1.46 0.00 -1.90 -3.45 119.26 113.25 1wnj h ALA 26 Ca -0.45 -0.70 -0.53 0.00 0.00 0.00 0.00 54.91 53.24 1wnj h ALA 26 Cb 1.29 -0.03 0.04 0.00 0.00 0.00 0.00 17.79 19.09 1wnj h ALA 26 CO 0.66 0.82 0.99 0.08 0.00 0.00 0.00 179.25 181.79 1wnj s VAL 27 N -3.31 2.67 -0.02 0.00 1.01 -1.26 -4.38 120.40 115.11 1wnj s VAL 27 Ca -0.06 0.32 0.05 0.00 0.00 0.00 0.00 61.98 62.29 1wnj s VAL 27 Cb 0.09 -3.20 -0.08 0.00 0.00 0.00 0.00 36.38 33.19 1wnj s VAL 27 CO 0.86 0.01 0.08 2.30 0.00 0.00 0.00 175.10 178.35 1wnj n ILE 28 N 4.41 0.13 -4.33 2.22 -6.64 0.25 -4.19 119.36 111.21 1wnj n ILE 28 Ca 0.16 -0.16 -0.23 0.00 -1.77 0.00 0.00 62.75 60.75 1wnj n ILE 28 Cb 0.39 -0.10 -0.13 0.00 -1.44 0.00 0.00 39.64 38.36 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 -2.28 1.66 0.07 4.28 1.48 -0.58 -0.75 118.94 122.82 1wnj s TRP 29 Ca -0.02 -0.41 -0.01 0.00 -1.06 0.00 0.00 56.10 54.59 1wnj s TRP 29 Cb 0.03 -0.93 -0.04 0.00 -1.16 0.00 0.00 33.47 31.37 1wnj s TRP 29 CO 0.22 0.15 -0.01 0.08 -4.06 0.00 0.00 176.95 173.33 1wnj s VAL 30 N -1.10 0.19 0.19 -0.66 1.01 -0.03 -1.27 120.40 118.73 1wnj s VAL 30 Ca 0.05 -1.83 0.09 0.00 0.00 0.00 0.00 61.98 60.29 1wnj s VAL 30 Cb -0.10 -1.65 -0.04 0.00 0.00 0.00 0.00 36.38 34.59 1wnj s VAL 30 CO 0.03 -0.86 -0.18 0.42 0.00 0.00 0.00 175.10 174.51 1wnj s THR 31 N -3.95 1.96 -0.07 3.92 -4.23 -0.08 -0.87 115.64 112.31 1wnj s THR 31 Ca 0.11 -2.06 0.00 0.00 -1.18 0.00 0.00 61.69 58.57 1wnj s THR 31 Cb 0.08 -1.98 0.02 0.00 1.34 0.00 0.00 72.50 71.96 1wnj s THR 31 CO -0.07 -0.36 -0.05 -0.36 -0.54 0.00 0.00 174.62 173.24 1wnj s PHE 32 N -2.26 1.03 0.51 3.99 0.08 -0.06 -0.46 117.98 120.82 1wnj s PHE 32 Ca 0.20 -0.39 0.06 0.00 0.12 0.00 0.00 56.93 56.92 1wnj s PHE 32 Cb -0.05 -0.91 0.02 0.00 -0.57 0.00 0.00 43.02 41.51 1wnj s PHE 32 CO 0.08 -0.32 0.36 0.15 -0.10 0.00 0.00 175.22 175.39 1wnj s LYS 33 N 1.35 2.28 -0.04 0.44 1.02 0.14 -2.98 119.74 121.95 1wnj s LYS 33 Ca -0.03 -1.95 0.06 0.00 0.02 0.00 0.00 55.97 54.06 1wnj s LYS 33 Cb -0.14 -2.10 -0.01 0.00 -0.52 0.00 0.00 37.83 35.07 1wnj s LYS 33 CO -0.03 -0.50 -0.21 0.71 -0.92 0.00 0.00 175.35 174.41 1wnj s TYR 34 N -2.72 2.02 -0.15 3.18 1.51 -1.26 -0.66 117.35 119.27 1wnj s TYR 34 Ca 0.36 -0.54 -0.06 0.00 -1.01 0.00 0.00 57.07 55.82 1wnj s TYR 34 Cb -0.01 -1.33 0.06 0.00 -0.11 0.00 0.00 41.96 40.57 1wnj s TYR 34 CO 0.21 -0.15 0.32 0.34 -1.11 0.00 0.00 175.55 175.16 1wnj s ASP 35 N -0.17 -0.07 1.50 2.29 2.15 -0.85 -4.92 116.67 116.60 1wnj s ASP 35 Ca -0.01 0.72 0.00 0.00 0.43 0.00 0.00 52.55 53.69 1wnj s ASP 35 Cb -0.11 0.79 0.00 0.00 -0.30 0.00 0.00 42.92 43.29 1wnj s ASP 35 CO 0.02 -0.21 0.00 0.61 -0.17 0.00 0.00 175.17 175.42 1wnj n GLY 36 N 4.92 3.42 0.46 2.66 0.00 -1.26 -1.97 105.19 113.41 1wnj n GLY 36 Ca -0.14 -0.03 0.04 0.00 0.00 0.00 0.00 46.02 45.89 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 4.45 1.34 -3.97 1.61 3.41 -1.26 -4.95 113.62 114.25 1wnj n SER 37 Ca 0.00 -1.99 -0.12 0.00 -0.26 0.00 0.00 58.87 56.50 1wnj n SER 37 Cb 0.00 -0.16 -0.08 0.00 -0.26 0.00 0.00 64.21 63.70 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 -1.67 0.00 0.00 6.66 -1.32 -0.83 -1.97 115.64 116.51 1wnj s THR 38 Ca 0.17 -1.82 -0.18 0.00 -1.21 0.00 0.00 61.69 58.65 1wnj s THR 38 Cb 0.09 -2.44 -0.06 0.00 -1.51 0.00 0.00 72.50 68.58 1wnj s THR 38 CO 0.12 0.00 0.51 -0.63 -2.21 0.00 0.00 174.62 172.41 1wnj s ILE 39 N -3.95 4.94 0.24 5.08 -1.09 -1.16 -2.01 121.20 123.26 1wnj s ILE 39 Ca 0.34 1.07 0.11 0.00 -2.23 0.00 0.00 60.65 59.94 1wnj s ILE 39 Cb 0.04 -3.84 -0.05 0.00 -1.58 0.00 0.00 42.46 37.03 1wnj s ILE 39 CO 0.14 0.49 -0.19 0.68 -1.23 0.00 0.00 174.94 174.83 1wnj s VAL 40 N -0.59 2.25 0.63 2.92 -7.23 0.17 -2.76 120.40 115.78 1wnj s VAL 40 Ca 0.27 -2.28 -0.15 0.00 -1.81 0.00 0.00 61.98 58.00 1wnj s VAL 40 Cb -0.18 -2.19 -0.02 0.00 0.56 0.00 0.00 36.38 34.56 1wnj s VAL 40 CO 0.15 -0.40 1.09 -2.16 -0.31 0.00 0.00 175.10 173.48 1wnj s PRO 41 N -3.39 3.00 0.07 4.82 0.04 -1.26 -0.68 135.00 137.60 1wnj s PRO 41 Ca 0.26 1.34 0.00 0.00 0.04 0.00 0.00 61.00 62.65 1wnj s PRO 41 Cb -0.04 -1.98 0.00 0.00 0.04 0.00 0.00 34.50 32.52 1wnj s PRO 41 CO 0.12 -1.08 0.01 0.41 0.04 0.00 0.00 177.00 176.49 1wnj n GLY 42 N -0.63 3.99 3.60 0.56 0.00 0.40 -4.43 105.19 108.67 1wnj n GLY 42 Ca 0.10 -2.23 -0.29 0.00 0.00 0.00 0.00 46.02 43.60 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 -2.26 -0.01 0.13 1.61 2.02 -1.26 -4.50 118.70 114.44 1wnj s GLU 43 Ca 0.00 0.84 -0.11 0.00 0.02 0.00 0.00 54.97 55.72 1wnj s GLU 43 Cb -0.00 -1.66 0.01 0.00 0.10 0.00 0.00 34.13 32.58 1wnj s GLU 43 CO 0.00 -3.11 0.31 1.14 0.02 0.00 0.00 175.26 173.62 1wnj s GLN 44 N -4.69 1.05 -0.04 1.61 -2.07 -1.26 -0.90 119.66 113.36 1wnj s GLN 44 Ca 0.67 -0.96 -0.30 0.00 -1.82 0.00 0.00 55.36 52.95 1wnj s GLN 44 Cb -0.22 0.40 0.10 0.00 -1.09 0.00 0.00 33.01 32.21 1wnj s GLN 44 CO 0.61 -0.39 1.32 0.20 -1.32 0.00 0.00 175.29 175.71 1wnj s GLY 45 N -2.88 -0.22 0.00 2.60 0.00 -0.40 -4.98 107.32 101.44 1wnj s GLY 45 Ca 0.09 0.24 0.14 0.00 0.00 0.00 0.00 44.72 45.19 1wnj s GLY 45 CO -0.07 4.59 0.70 0.00 0.00 0.00 0.00 173.10 178.32 1wnj n ALA 46 N -0.82 3.44 -2.88 3.20 0.00 -1.26 -0.58 120.51 121.61 1wnj n ALA 46 Ca 0.01 -0.46 -0.19 0.00 0.00 0.00 0.00 53.44 52.81 1wnj n ALA 46 Cb 0.60 -0.51 -0.15 0.00 0.00 0.00 0.00 19.45 19.39 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 -2.03 0.73 0.03 0.00 -6.30 -1.26 -4.64 118.70 105.23 1wnj s GLU 47 Ca 0.09 -0.27 0.27 0.00 -2.50 0.00 0.00 54.97 52.56 1wnj s GLU 47 Cb 0.11 -0.70 0.85 0.00 0.00 0.00 0.00 34.13 34.38 1wnj s GLU 47 CO 0.47 0.13 1.67 0.98 0.02 0.00 0.00 175.26 178.52 1wnj n TYR 48 N 3.10 0.13 -0.24 5.30 4.19 -1.26 -4.25 117.16 124.13 1wnj n TYR 48 Ca -0.16 0.04 -0.06 0.00 3.31 0.00 0.00 57.90 61.03 1wnj n TYR 48 Cb 0.56 -0.46 0.04 0.00 0.49 0.00 0.00 39.34 39.98 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 0.00 0.91 0.00 2.98 4.15 -2.02 -1.70 115.11 119.43 1wnj h GLN 49 Ca 0.00 -0.10 -0.03 0.00 0.77 0.00 0.00 58.65 59.29 1wnj h GLN 49 Cb 0.54 -0.18 -0.00 0.00 0.21 0.00 0.00 27.48 28.05 1wnj h GLN 49 CO 0.00 0.68 -0.12 0.45 -1.93 0.00 0.00 178.83 177.91 1wnj h HIS 50 N 0.90 0.00 -0.13 3.99 3.86 -2.02 -2.87 115.15 118.87 1wnj h HIS 50 Ca 0.23 0.00 -0.02 0.00 -1.16 0.00 0.00 60.37 59.42 1wnj h HIS 50 Cb 0.03 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.49 1wnj h HIS 50 CO -0.01 0.12 -0.01 0.35 0.86 0.00 0.00 177.93 179.24 1wnj h PHE 51 N 0.00 0.18 -0.39 2.45 3.57 -1.54 -0.38 116.94 120.83 1wnj h PHE 51 Ca -0.00 -0.01 -0.02 0.00 3.53 0.00 0.00 57.97 61.47 1wnj h PHE 51 Cb 0.54 -0.06 -0.02 0.00 2.79 0.00 0.00 35.95 39.21 1wnj h PHE 51 CO 0.00 0.20 0.14 0.82 -2.23 0.00 0.00 178.31 177.25 1wnj h ILE 52 N 0.18 1.16 0.06 1.41 1.08 -1.50 -1.64 117.51 118.26 1wnj h ILE 52 Ca 0.04 -0.50 -0.26 0.00 -0.39 0.00 0.00 64.86 63.75 1wnj h ILE 52 Cb 0.15 0.71 -0.02 0.00 -3.07 0.00 0.00 36.82 34.59 1wnj h ILE 52 CO 0.00 0.19 -1.32 1.56 -0.69 0.00 0.00 178.15 177.90 1wnj h GLN 53 N 0.55 0.12 -0.81 2.37 7.50 -1.32 -3.34 115.11 120.19 1wnj h GLN 53 Ca 0.13 -0.21 0.12 0.00 0.50 0.00 0.00 58.65 59.19 1wnj h GLN 53 Cb 0.13 0.08 -0.08 0.00 0.05 0.00 0.00 27.48 27.66 1wnj h GLN 53 CO -0.01 0.99 0.43 1.96 -1.50 0.00 0.00 178.83 180.70 1wnj h GLN 54 N 0.03 0.66 -6.13 1.46 1.08 -0.21 -3.40 115.11 108.61 1wnj h GLN 54 Ca -0.15 -0.04 -0.57 0.00 -1.45 0.00 0.00 58.65 56.45 1wnj h GLN 54 Cb 1.92 -0.15 0.00 0.00 -0.05 0.00 0.00 27.48 29.20 1wnj h GLN 54 CO 0.14 0.43 1.39 0.00 -0.95 0.00 0.00 178.83 179.85 1wnj s THR 56 N 6.92 2.06 -0.04 0.00 -4.23 -1.26 -5.02 115.64 114.07 1wnj s THR 56 Ca 0.95 -0.18 -0.17 0.00 -1.18 0.00 0.00 61.69 61.11 1wnj s THR 56 Cb -0.35 -2.87 -0.11 0.00 1.34 0.00 0.00 72.50 70.51 1wnj s THR 56 CO 0.37 0.00 0.71 -2.24 -0.54 0.00 0.00 174.62 172.92 1wnj h ASP 57 N -1.23 -0.37 0.00 3.99 2.03 -1.96 -3.43 116.42 115.44 1wnj h ASP 57 Ca -0.42 -0.09 -0.26 0.00 -0.73 0.00 0.00 57.03 55.52 1wnj h ASP 57 Cb 1.25 0.10 -0.05 0.00 -0.83 0.00 0.00 39.33 39.80 1wnj h ASP 57 CO 0.42 0.09 -1.99 -0.67 -1.03 0.00 0.00 179.24 176.06 1wnj n ASP 58 N -5.07 2.13 -4.25 4.15 2.03 -1.26 -3.99 116.55 110.29 1wnj n ASP 58 Ca -0.07 -0.05 -0.29 0.00 0.52 0.00 0.00 54.79 54.90 1wnj n ASP 58 Cb 0.23 0.22 0.22 0.00 -0.72 0.00 0.00 41.12 41.07 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 -2.35 1.79 -0.10 5.18 -7.23 -1.26 -3.77 120.40 112.67 1wnj s VAL 59 Ca -0.16 0.00 0.00 0.00 -1.81 0.00 0.00 61.98 60.01 1wnj s VAL 59 Cb 0.05 -2.39 -0.03 0.00 0.56 0.00 0.00 36.38 34.58 1wnj s VAL 59 CO 0.49 0.00 -0.08 0.00 -0.31 0.00 0.00 175.10 175.19 1wnj s ARG 60 N -5.05 3.03 0.14 4.82 1.70 -1.26 -1.12 118.95 121.22 1wnj s ARG 60 Ca 0.68 -0.59 0.02 0.00 -0.47 0.00 0.00 55.73 55.37 1wnj s ARG 60 Cb -0.16 -2.64 -0.04 0.00 -0.57 0.00 0.00 34.95 31.54 1wnj s ARG 60 CO 0.58 0.48 -0.04 -1.17 -1.08 0.00 0.00 175.30 174.08 1wnj s LEU 61 N -0.33 2.33 0.04 -1.89 2.96 0.20 -4.93 118.68 117.05 1wnj s LEU 61 Ca 0.04 -1.09 0.04 0.00 -0.22 0.00 0.00 54.13 52.90 1wnj s LEU 61 Cb -0.13 -0.12 -0.02 0.00 0.50 0.00 0.00 46.19 46.42 1wnj s LEU 61 CO 0.02 -0.49 -0.12 -0.36 -1.32 0.00 0.00 176.35 174.08 1wnj s PHE 62 N -3.58 1.04 -0.03 5.38 0.40 -1.16 -0.23 117.98 119.80 1wnj s PHE 62 Ca 0.19 -0.39 -0.00 0.00 -0.60 0.00 0.00 56.93 56.12 1wnj s PHE 62 Cb 0.05 -0.61 0.03 0.00 0.51 0.00 0.00 43.02 43.00 1wnj s PHE 62 CO 0.01 0.01 0.03 0.00 0.70 0.00 0.00 175.22 175.97 1wnj s ALA 63 N -1.01 0.19 -0.23 5.36 0.00 0.17 -0.88 121.76 125.36 1wnj s ALA 63 Ca -0.02 0.23 -0.15 0.00 0.00 0.00 0.00 51.96 52.03 1wnj s ALA 63 Cb -0.08 -0.38 -0.04 0.00 0.00 0.00 0.00 23.12 22.62 1wnj s ALA 63 CO 0.01 -0.22 0.35 0.12 0.00 0.00 0.00 175.76 176.03 1wnj s PHE 64 N 1.39 3.32 -0.02 0.00 5.36 -0.05 -0.34 117.98 127.63 1wnj s PHE 64 Ca -0.05 0.49 0.02 0.00 -0.96 0.00 0.00 56.93 56.42 1wnj s PHE 64 Cb -0.13 -2.51 0.01 0.00 -0.34 0.00 0.00 43.02 40.05 1wnj s PHE 64 CO -0.03 -0.08 -0.05 0.08 -1.46 0.00 0.00 175.22 173.68 1wnj s VAL 65 N 1.55 0.49 0.06 3.12 1.01 -0.58 -0.85 120.40 125.19 1wnj s VAL 65 Ca 0.16 -0.20 -0.30 0.00 0.00 0.00 0.00 61.98 61.63 1wnj s VAL 65 Cb -0.15 -0.45 -0.05 0.00 0.00 0.00 0.00 36.38 35.73 1wnj s VAL 65 CO 0.08 0.17 1.14 -0.60 0.00 0.00 0.00 175.10 175.88 1wnj s ARG 66 N 0.25 4.48 0.08 2.72 3.52 0.07 -0.65 118.95 129.42 1wnj s ARG 66 Ca -0.03 1.68 0.02 0.00 -0.13 0.00 0.00 55.73 57.27 1wnj s ARG 66 Cb -0.07 -3.37 -0.04 0.00 -1.56 0.00 0.00 34.95 29.91 1wnj s ARG 66 CO -0.00 -0.18 -0.06 0.12 -0.81 0.00 0.00 175.30 174.37 1wnj s PHE 67 N 0.94 0.81 -0.26 5.12 5.36 0.20 -4.90 117.98 125.25 1wnj s PHE 67 Ca 0.56 -0.84 -0.01 0.00 -0.96 0.00 0.00 56.93 55.68 1wnj s PHE 67 Cb -0.27 -0.48 0.04 0.00 -0.34 0.00 0.00 43.02 41.97 1wnj s PHE 67 CO 0.29 -0.16 -0.07 0.99 -1.46 0.00 0.00 175.22 174.82 1wnj s THR 68 N -3.18 2.72 0.09 0.12 2.01 -1.26 -0.41 115.64 115.72 1wnj s THR 68 Ca 0.07 -1.21 -0.15 0.00 0.31 0.00 0.00 61.69 60.71 1wnj s THR 68 Cb 0.02 -2.45 0.03 0.00 0.01 0.00 0.00 72.50 70.12 1wnj s THR 68 CO -0.04 0.11 0.36 -0.89 -0.69 0.00 0.00 174.62 173.47 1wnj s THR 69 N 1.27 0.08 0.00 -0.82 2.01 -1.26 -4.99 115.64 111.92 1wnj s THR 69 Ca -0.02 -0.64 0.00 0.00 0.31 0.00 0.00 61.69 61.34 1wnj s THR 69 Cb -0.18 -1.10 0.00 0.00 0.01 0.00 0.00 72.50 71.23 1wnj s THR 69 CO -0.04 -0.35 0.00 0.61 -0.69 0.00 0.00 174.62 174.14 1wnj n GLY 70 N 0.10 1.23 2.90 4.40 0.00 -1.26 -4.57 105.19 107.99 1wnj n GLY 70 Ca -0.17 -1.84 -0.14 0.00 0.00 0.00 0.00 46.02 43.88 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 -0.77 0.28 0.14 1.61 1.11 -1.26 -4.65 116.67 113.13 1wnj s ASP 71 Ca 0.00 -0.04 0.00 0.00 0.18 0.00 0.00 52.55 52.69 1wnj s ASP 71 Cb 0.00 -0.04 0.00 0.00 1.07 0.00 0.00 42.92 43.95 1wnj s ASP 71 CO 0.00 0.02 0.18 0.00 1.18 0.00 0.00 175.17 176.54 1wnj n ALA 72 N 3.12 -0.05 0.65 5.23 0.00 -1.26 -4.69 120.51 123.52 1wnj n ALA 72 Ca -0.14 -0.67 0.06 0.00 0.00 0.00 0.00 53.44 52.70 1wnj n ALA 72 Cb 0.58 0.54 0.34 0.00 0.00 0.00 0.00 19.45 20.91 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 -0.23 0.24 -4.25 0.00 2.81 -1.26 -4.75 117.12 109.67 1wnj n MET 73 Ca 0.01 0.13 -0.14 0.00 -1.81 0.00 0.00 57.70 55.89 1wnj n MET 73 Cb 0.23 -1.50 -0.10 0.00 -0.71 0.00 0.00 33.22 31.14 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 -2.43 0.86 0.87 7.83 0.01 -1.26 -5.16 113.70 114.41 1wnj s SER 74 Ca 0.14 -1.31 -0.11 0.00 1.31 0.00 0.00 55.95 55.97 1wnj s SER 74 Cb 0.09 0.22 0.11 0.00 0.21 0.00 0.00 66.02 66.64 1wnj s SER 74 CO 0.18 -0.72 1.09 -0.54 0.41 0.00 0.00 173.24 173.67 1wnj s LYS 75 N -4.03 1.49 0.27 12.44 -0.14 -1.26 -4.86 119.74 123.64 1wnj s LYS 75 Ca 0.33 0.78 0.03 0.00 -1.36 0.00 0.00 55.97 55.74 1wnj s LYS 75 Cb 0.07 -1.84 -0.06 0.00 -1.68 0.00 0.00 37.83 34.33 1wnj s LYS 75 CO 0.09 -2.07 0.05 1.03 -0.76 0.00 0.00 175.35 173.70 1wnj s ARG 76 N -4.99 1.46 -0.09 1.68 0.52 -1.26 -4.93 118.95 111.34 1wnj s ARG 76 Ca 0.63 -1.78 -0.05 0.00 -0.52 0.00 0.00 55.73 54.01 1wnj s ARG 76 Cb -0.17 -0.55 0.04 0.00 0.52 0.00 0.00 34.95 34.79 1wnj s ARG 76 CO 0.56 -0.20 0.20 0.45 0.02 0.00 0.00 175.30 176.33 1wnj s SER 77 N -3.36 -0.20 0.45 0.23 0.15 -1.26 -4.68 113.70 105.02 1wnj s SER 77 Ca 0.34 0.43 0.03 0.00 0.70 0.00 0.00 55.95 57.45 1wnj s SER 77 Cb 0.07 0.35 -0.03 0.00 -1.71 0.00 0.00 66.02 64.70 1wnj s SER 77 CO 0.13 -0.13 0.04 -0.54 1.20 0.00 0.00 173.24 173.94 1wnj s LYS 78 N 0.90 2.03 -0.01 5.44 -0.14 0.45 -4.97 119.74 123.44 1wnj s LYS 78 Ca -0.07 -2.25 -0.03 0.00 -1.36 0.00 0.00 55.97 52.27 1wnj s LYS 78 Cb -0.08 -1.24 -0.00 0.00 -1.68 0.00 0.00 37.83 34.83 1wnj s LYS 78 CO -0.05 -0.32 0.06 -0.06 -0.76 0.00 0.00 175.35 174.21 1wnj s PHE 79 N -2.98 0.02 -0.07 3.18 0.40 -1.26 -0.63 117.98 116.63 1wnj s PHE 79 Ca 0.18 -0.02 0.05 0.00 -0.60 0.00 0.00 56.93 56.54 1wnj s PHE 79 Cb 0.04 -0.03 -0.01 0.00 0.51 0.00 0.00 43.02 43.53 1wnj s PHE 79 CO 0.10 -0.11 -0.24 0.00 0.70 0.00 0.00 175.22 175.66 1wnj s ALA 80 N -0.51 2.17 -0.37 5.36 0.00 0.18 -0.67 121.76 127.91 1wnj s ALA 80 Ca -0.06 -1.02 -0.16 0.00 0.00 0.00 0.00 51.96 50.73 1wnj s ALA 80 Cb -0.04 -0.73 0.00 0.00 0.00 0.00 0.00 23.12 22.35 1wnj s ALA 80 CO 0.00 0.37 0.36 -1.17 0.00 0.00 0.00 175.76 175.32 1wnj s LEU 81 N 0.02 4.66 -0.04 0.00 1.98 -0.80 -1.53 118.68 122.98 1wnj s LEU 81 Ca -0.09 -0.47 -0.05 0.00 -2.89 0.00 0.00 54.13 50.63 1wnj s LEU 81 Cb -0.15 -2.31 -0.04 0.00 0.66 0.00 0.00 46.19 44.35 1wnj s LEU 81 CO 0.06 -0.41 0.19 -0.63 -1.89 0.00 0.00 176.35 173.67 1wnj s ILE 82 N 1.98 5.42 -0.12 6.68 1.09 0.53 -0.54 121.20 136.24 1wnj s ILE 82 Ca 0.10 0.03 0.01 0.00 -1.10 0.00 0.00 60.65 59.69 1wnj s ILE 82 Cb -0.17 -3.51 0.02 0.00 -1.06 0.00 0.00 42.46 37.74 1wnj s ILE 82 CO 0.12 0.42 -0.14 -0.89 -0.10 0.00 0.00 174.94 174.34 1wnj s THR 83 N -1.23 1.49 -0.18 2.92 2.01 0.26 -0.66 115.64 120.25 1wnj s THR 83 Ca 0.24 -0.62 -0.09 0.00 0.31 0.00 0.00 61.69 61.53 1wnj s THR 83 Cb -0.13 -1.38 -0.05 0.00 0.01 0.00 0.00 72.50 70.96 1wnj s THR 83 CO 0.14 0.44 0.12 0.86 -0.69 0.00 0.00 174.62 175.49 1wnj s TRP 84 N 1.17 3.41 -0.20 4.92 -0.11 0.68 -1.08 118.94 127.74 1wnj s TRP 84 Ca -0.03 0.32 -0.03 0.00 1.22 0.00 0.00 56.10 57.58 1wnj s TRP 84 Cb -0.14 -2.10 0.06 0.00 -1.50 0.00 0.00 33.47 29.79 1wnj s TRP 84 CO -0.05 0.35 0.06 0.42 -4.62 0.00 0.00 176.95 173.11 1wnj s ILE 85 N 0.10 0.33 0.18 5.86 1.01 -0.69 -0.63 121.20 127.36 1wnj s ILE 85 Ca 0.09 -0.50 -0.32 0.00 0.00 0.00 0.00 60.65 59.91 1wnj s ILE 85 Cb -0.11 -0.93 -0.15 0.00 0.01 0.00 0.00 42.46 41.27 1wnj s ILE 85 CO -0.01 -0.28 1.18 0.61 0.00 0.00 0.00 174.94 176.44 1wnj n GLY 86 N 5.12 0.10 0.00 6.18 0.00 -0.27 -4.16 105.19 112.15 1wnj n GLY 86 Ca -0.08 0.52 0.04 0.00 0.00 0.00 0.00 46.02 46.50 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 1.74 0.07 0.12 1.61 4.07 -1.23 -1.75 120.64 125.28 1wnj n GLU 87 Ca 0.15 0.27 0.05 0.00 -0.06 0.00 0.00 57.16 57.56 1wnj n GLU 87 Cb 0.25 -1.50 0.02 0.00 -0.06 0.00 0.00 31.44 30.16 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 -3.33 4.31 4.21 -1.83 -3.45 115.58 115.48 1wnj h ASN 88 Ca 0.00 0.00 -0.59 0.00 1.21 0.00 0.00 56.30 56.92 1wnj h ASN 88 Cb 0.08 0.00 -0.08 0.00 -1.12 0.00 0.00 38.32 37.21 1wnj h ASN 88 CO 0.00 0.36 0.33 0.54 -1.29 0.00 0.00 177.43 177.37 1wnj s VAL 89 N -3.05 4.91 -0.12 2.81 0.11 -0.71 -4.99 120.40 119.36 1wnj s VAL 89 Ca 0.02 1.50 -0.05 0.00 -2.93 0.00 0.00 61.98 60.52 1wnj s VAL 89 Cb 0.08 -4.08 0.06 0.00 -1.53 0.00 0.00 36.38 30.90 1wnj s VAL 89 CO 0.75 0.03 0.25 -0.55 -3.33 0.00 0.00 175.10 172.26 1wnj s SER 90 N 1.20 0.11 0.00 3.54 0.15 -1.26 -4.70 113.70 112.73 1wnj s SER 90 Ca 0.35 0.56 0.00 0.00 0.70 0.00 0.00 55.95 57.56 1wnj s SER 90 Cb -0.16 0.57 0.00 0.00 -1.71 0.00 0.00 66.02 64.72 1wnj s SER 90 CO 0.11 -0.21 0.00 0.61 1.20 0.00 0.00 173.24 174.95 1wnj n GLY 91 N 4.89 0.49 0.36 9.45 0.00 -1.26 -4.86 105.19 114.26 1wnj n GLY 91 Ca -0.14 -1.74 0.10 0.00 0.00 0.00 0.00 46.02 44.24 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 0.84 -1.38 0.99 6.46 -2.00 -1.59 115.31 118.63 1wnj h LEU 92 Ca 0.00 0.06 0.08 0.00 -0.12 0.00 0.00 57.88 57.89 1wnj h LEU 92 Cb 0.00 -0.11 -0.05 0.00 -0.73 0.00 0.00 40.66 39.78 1wnj h LEU 92 CO 0.00 0.41 0.49 1.56 -0.62 0.00 0.00 178.44 180.27 1wnj h GLN 93 N 0.88 0.70 -0.01 1.25 7.50 -1.98 0.30 115.11 123.75 1wnj h GLN 93 Ca 0.51 -0.04 -0.01 0.00 0.50 0.00 0.00 58.65 59.61 1wnj h GLN 93 Cb 0.64 -0.16 0.00 0.00 0.05 0.00 0.00 27.48 28.01 1wnj h GLN 93 CO -0.28 0.47 -0.03 -0.09 -1.50 0.00 0.00 178.83 177.40 1wnj h ARG 94 N 0.73 0.03 -0.11 1.46 1.12 -1.60 -3.25 114.38 112.76 1wnj h ARG 94 Ca 0.33 -0.03 0.03 0.00 -1.11 0.00 0.00 59.98 59.20 1wnj h ARG 94 Cb 0.34 0.01 -0.00 0.00 -0.01 0.00 0.00 29.97 30.30 1wnj h ARG 94 CO -0.11 0.69 0.17 0.00 -3.11 0.00 0.00 179.97 177.60 1wnj h ALA 95 N 0.35 1.60 -0.75 2.80 0.00 -0.43 -2.28 119.26 120.54 1wnj h ALA 95 Ca -0.00 -0.00 0.15 0.00 0.00 0.00 0.00 54.91 55.06 1wnj h ALA 95 Cb 0.69 0.01 -0.10 0.00 0.00 0.00 0.00 17.79 18.39 1wnj h ALA 95 CO 0.01 -0.22 0.24 0.87 0.00 0.00 0.00 179.25 180.14 1wnj h LYS 96 N 0.00 0.34 -0.96 0.00 1.79 -0.52 0.15 116.57 117.37 1wnj h LYS 96 Ca 0.05 -0.02 0.11 0.00 -2.18 0.00 0.00 60.65 58.62 1wnj h LYS 96 Cb 0.39 -0.08 -0.08 0.00 -1.58 0.00 0.00 32.23 30.88 1wnj h LYS 96 CO -0.00 0.22 0.61 1.15 -1.08 0.00 0.00 179.45 180.36 1wnj h THR 97 N 0.35 0.93 0.00 -0.16 2.02 -1.60 0.44 112.91 114.89 1wnj h THR 97 Ca 0.42 -0.32 -0.05 0.00 0.77 0.00 0.00 66.41 67.22 1wnj h THR 97 Cb 0.69 -0.09 -0.01 0.00 -1.74 0.00 0.00 68.15 67.00 1wnj h THR 97 CO -0.46 0.17 -0.25 1.23 0.37 0.00 0.00 175.52 176.59 1wnj h GLY 98 N 0.94 0.00 0.55 2.16 0.00 -1.14 0.96 103.07 106.54 1wnj h GLY 98 Ca 0.47 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.80 1wnj h GLY 98 CO -0.23 0.00 -1.30 2.41 0.00 0.00 0.00 176.54 177.42 1wnj n THR 99 N -3.68 0.27 -0.03 4.70 -1.04 -0.15 -4.49 114.28 109.85 1wnj n THR 99 Ca -0.01 -0.42 0.03 0.00 -2.04 0.00 0.00 64.05 61.61 1wnj n THR 99 Cb 0.36 -0.03 -0.13 0.00 -1.82 0.00 0.00 70.33 68.72 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 -2.29 1.06 -0.01 8.00 8.00 0.14 -4.47 116.55 126.98 1wnj n ASP 100 Ca -0.00 0.00 0.23 0.00 0.71 0.00 0.00 54.79 55.73 1wnj n ASP 100 Cb 0.51 1.47 0.72 0.00 -0.02 0.00 0.00 41.12 43.80 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 0.00 -0.52 -1.24 1.57 -1.05 0.88 116.57 116.21 1wnj h LYS 101 Ca -0.15 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 58.60 1wnj h LYS 101 Cb 1.21 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.50 1wnj h LYS 101 CO 0.01 0.00 0.24 0.00 -0.57 0.00 0.00 179.45 179.13 1wnj h THR 102 N 0.00 1.20 0.25 -0.16 1.03 -1.85 -0.92 112.91 112.46 1wnj h THR 102 Ca 0.28 -0.59 -0.01 0.00 -0.01 0.00 0.00 66.41 66.08 1wnj h THR 102 Cb 1.29 0.62 -0.01 0.00 -1.07 0.00 0.00 68.15 68.99 1wnj h THR 102 CO -0.00 0.23 -0.24 -0.07 -0.01 0.00 0.00 175.52 175.43 1wnj h LEU 103 N 0.70 -0.66 -2.11 0.00 3.38 -1.11 0.14 115.31 115.66 1wnj h LEU 103 Ca 0.18 0.05 0.03 0.00 0.09 0.00 0.00 57.88 58.23 1wnj h LEU 103 Cb 0.14 0.22 -0.00 0.00 0.09 0.00 0.00 40.66 41.10 1wnj h LEU 103 CO -0.02 -0.32 0.08 1.62 0.09 0.00 0.00 178.44 179.88 1wnj h VAL 104 N -0.49 0.82 -0.23 1.22 3.04 -1.64 -1.26 116.25 117.71 1wnj h VAL 104 Ca -0.03 0.00 -0.13 0.00 -1.01 0.00 0.00 66.70 65.53 1wnj h VAL 104 Cb 0.42 0.94 -0.01 0.00 -2.01 0.00 0.00 31.29 30.63 1wnj h VAL 104 CO -0.02 0.00 -0.39 0.50 -1.01 0.00 0.00 177.57 176.65 1wnj h LYS 105 N 0.00 0.52 -0.20 4.17 3.64 0.22 -0.96 116.57 123.96 1wnj h LYS 105 Ca 0.05 -0.26 0.06 0.00 -1.27 0.00 0.00 60.65 59.23 1wnj h LYS 105 Cb 0.20 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.01 1wnj h LYS 105 CO -0.00 0.83 0.16 0.93 -2.27 0.00 0.00 179.45 179.10 1wnj h GLU 106 N 0.43 0.00 0.00 1.90 4.39 0.47 -1.05 114.58 120.73 1wnj h GLU 106 Ca 0.04 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.74 1wnj h GLU 106 Cb 0.87 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.52 1wnj h GLU 106 CO 0.07 0.00 -0.00 0.28 -1.16 0.00 0.00 179.01 178.20 1wnj h VAL 107 N 0.00 0.00 0.00 3.13 2.07 -1.46 -3.38 116.25 116.61 1wnj h VAL 107 Ca 0.10 -0.56 0.00 0.00 0.82 0.00 0.00 66.70 67.06 1wnj h VAL 107 Cb 0.41 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.18 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 -3.55 0.19 0.14 2.57 0.31 -0.39 -4.57 118.33 113.03 1wnj n VAL 108 Ca -0.00 0.00 0.18 0.00 -0.01 0.00 0.00 64.34 64.51 1wnj n VAL 108 Cb 0.00 -0.44 0.77 0.00 -0.91 0.00 0.00 33.84 33.26 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 0.99 0.00 -4.50 5.55 1.08 -1.40 -3.20 115.11 113.63 1wnj h GLN 109 Ca 0.00 0.00 -0.74 0.00 -1.45 0.00 0.00 58.65 56.46 1wnj h GLN 109 Cb 0.27 0.00 -0.20 0.00 -0.05 0.00 0.00 27.48 27.50 1wnj h GLN 109 CO 0.00 0.00 0.92 1.21 -0.95 0.00 0.00 178.83 180.01 1wnj s ASN 110 N -5.75 6.98 0.17 1.46 2.47 -1.26 -4.96 114.94 114.05 1wnj s ASN 110 Ca -0.05 -2.84 -0.08 0.00 0.42 0.00 0.00 52.86 50.31 1wnj s ASN 110 Cb 0.16 -2.34 -0.01 0.00 -1.45 0.00 0.00 41.25 37.60 1wnj s ASN 110 CO 0.58 -0.72 0.28 0.72 -3.72 0.00 0.00 177.10 174.24 1wnj s PHE 111 N 1.17 0.48 -0.05 0.43 -0.71 -1.21 -4.69 117.98 113.40 1wnj s PHE 111 Ca 0.35 -0.83 -0.04 0.00 -1.04 0.00 0.00 56.93 55.37 1wnj s PHE 111 Cb -0.05 -0.09 -0.01 0.00 -1.21 0.00 0.00 43.02 41.65 1wnj s PHE 111 CO -0.05 -0.73 -0.08 0.00 -1.34 0.00 0.00 175.22 173.02 1wnj n ALA 112 N -0.23 0.20 -2.72 1.99 0.00 0.15 -4.88 120.51 115.01 1wnj n ALA 112 Ca -0.06 -0.29 -0.14 0.00 0.00 0.00 0.00 53.44 52.95 1wnj n ALA 112 Cb 0.63 0.01 -0.06 0.00 0.00 0.00 0.00 19.45 20.03 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 1.74 0.38 0.00 1.02 -1.24 -5.07 119.74 115.07 1wnj s LYS 113 Ca -0.06 -1.72 0.08 0.00 0.02 0.00 0.00 55.97 54.29 1wnj s LYS 113 Cb 0.01 0.40 -0.06 0.00 -0.52 0.00 0.00 37.83 37.66 1wnj s LYS 113 CO 0.10 -0.69 0.04 -1.83 -0.92 0.00 0.00 175.35 172.04 1wnj s GLU 114 N -3.40 2.05 -0.01 1.68 -1.05 -1.26 -1.90 118.70 114.80 1wnj s GLU 114 Ca 0.32 -1.90 -0.10 0.00 -0.15 0.00 0.00 54.97 53.15 1wnj s GLU 114 Cb 0.01 -1.83 0.01 0.00 -0.44 0.00 0.00 34.13 31.88 1wnj s GLU 114 CO 0.19 0.03 0.21 0.12 0.95 0.00 0.00 175.26 176.75 1wnj s PHE 115 N -2.60 -0.07 -0.09 4.83 2.19 0.30 -4.87 117.98 117.67 1wnj s PHE 115 Ca 0.36 0.09 0.02 0.00 0.33 0.00 0.00 56.93 57.73 1wnj s PHE 115 Cb 0.04 0.02 0.01 0.00 -1.31 0.00 0.00 43.02 41.78 1wnj s PHE 115 CO 0.19 -0.30 -0.14 0.08 1.83 0.00 0.00 175.22 176.89 1wnj s VAL 116 N -1.18 1.32 0.01 3.12 1.01 -1.26 -0.58 120.40 122.85 1wnj s VAL 116 Ca -0.12 -0.55 0.05 0.00 0.00 0.00 0.00 61.98 61.35 1wnj s VAL 116 Cb -0.06 -1.21 -0.02 0.00 0.00 0.00 0.00 36.38 35.09 1wnj s VAL 116 CO 0.02 0.40 -0.14 -0.63 0.00 0.00 0.00 175.10 174.75 1wnj s ILE 117 N 0.89 1.12 0.00 2.22 1.09 -0.24 -4.96 121.20 121.33 1wnj s ILE 117 Ca -0.09 -0.78 0.00 0.00 -1.10 0.00 0.00 60.65 58.67 1wnj s ILE 117 Cb -0.15 -0.97 0.00 0.00 -1.06 0.00 0.00 42.46 40.28 1wnj s ILE 117 CO 0.01 0.18 0.23 -1.54 -0.10 0.00 0.00 174.94 173.72 1wnj n SER 118 N 2.36 0.46 -4.19 3.58 3.41 -1.26 -1.70 113.62 116.27 1wnj n SER 118 Ca -0.16 -0.94 -0.33 0.00 -0.26 0.00 0.00 58.87 57.18 1wnj n SER 118 Cb 0.55 0.04 -0.16 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 -0.04 3.30 0.52 4.04 -1.08 -1.26 -3.54 116.67 118.61 1wnj s ASP 119 Ca 0.00 -0.57 0.28 0.00 -0.52 0.00 0.00 52.55 51.74 1wnj s ASP 119 Cb 0.00 -1.49 1.42 0.00 -1.46 0.00 0.00 42.92 41.39 1wnj s ASP 119 CO 0.00 0.07 2.05 -0.09 0.52 0.00 0.00 175.17 177.72 1wnj h ARG 120 N 7.44 0.00 0.01 4.34 2.43 -1.95 -1.26 114.38 125.40 1wnj h ARG 120 Ca -0.35 0.00 -0.20 0.00 -0.81 0.00 0.00 59.98 58.62 1wnj h ARG 120 Cb 1.18 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.72 1wnj h ARG 120 CO 0.57 0.12 -0.89 0.87 -1.51 0.00 0.00 179.97 179.13 1wnj h LYS 121 N 0.00 0.17 0.09 0.20 1.57 -1.95 -3.34 116.57 113.32 1wnj h LYS 121 Ca -0.00 -0.20 -0.26 0.00 -1.87 0.00 0.00 60.65 58.32 1wnj h LYS 121 Cb 0.38 0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.75 1wnj h LYS 121 CO 0.02 0.95 -1.14 1.49 -0.57 0.00 0.00 179.45 180.20 1wnj h GLU 122 N 0.09 0.31 -0.49 3.15 4.81 -1.69 -3.35 114.58 117.42 1wnj h GLU 122 Ca -0.04 -0.46 0.14 0.00 -0.13 0.00 0.00 59.36 58.87 1wnj h GLU 122 Cb 1.53 0.16 -0.02 0.00 0.63 0.00 0.00 28.75 31.05 1wnj h GLU 122 CO 0.13 1.18 0.88 1.25 -0.73 0.00 0.00 179.01 181.73 1wnj h LEU 123 N 0.12 0.00 -9.27 1.64 7.12 -1.41 -3.44 115.31 110.08 1wnj h LEU 123 Ca -0.12 0.00 -0.63 0.00 0.13 0.00 0.00 57.88 57.26 1wnj h LEU 123 Cb 1.84 0.00 0.11 0.00 -0.53 0.00 0.00 40.66 42.08 1wnj h LEU 123 CO 0.19 0.00 -0.18 -0.62 -0.13 0.00 0.00 178.44 177.70 1wnj n GLU 124 N -3.08 0.75 0.14 1.25 -0.58 -1.26 -4.86 120.64 113.00 1wnj n GLU 124 Ca 0.10 0.26 0.11 0.00 -0.42 0.00 0.00 57.16 57.22 1wnj n GLU 124 Cb 1.05 -1.48 0.53 0.00 -0.57 0.00 0.00 31.44 30.97 1wnj n GLU 124 CO 0.00 0.00 0.00 0.39 -0.48 0.00 0.00 177.13 177.04 1wnj n GLU 125 N 0.83 0.16 0.00 3.49 1.02 -1.26 -3.44 120.64 121.44 1wnj n GLU 125 Ca 0.13 0.53 -0.09 0.00 -0.02 0.00 0.00 57.16 57.71 1wnj n GLU 125 Cb 0.30 -1.91 -0.03 0.00 -0.02 0.00 0.00 31.44 29.77 1wnj n GLU 125 CO 0.00 0.00 0.00 0.22 1.18 0.00 0.00 177.13 178.53 1wnj h ASP 126 N 0.00 -0.56 0.98 1.62 3.58 -1.89 0.74 116.42 120.90 1wnj h ASP 126 Ca 0.00 0.10 -0.16 0.00 0.42 0.00 0.00 57.03 57.39 1wnj h ASP 126 Cb 0.17 0.26 -0.03 0.00 1.72 0.00 0.00 39.33 41.46 1wnj h ASP 126 CO 0.00 -0.23 -1.09 2.19 -2.88 0.00 0.00 179.24 177.23 1wnj h PHE 127 N -0.23 0.00 -0.25 0.28 -0.00 -1.83 -3.28 116.94 111.63 1wnj h PHE 127 Ca 0.09 0.00 0.02 0.00 -0.00 0.00 0.00 57.97 58.08 1wnj h PHE 127 Cb 0.37 0.00 -0.02 0.00 -0.00 0.00 0.00 35.95 36.30 1wnj h PHE 127 CO -0.29 0.62 0.11 0.82 -0.00 0.00 0.00 178.31 179.58 1wnj h ILE 128 N 0.00 0.98 0.08 0.88 2.04 -1.59 0.73 117.51 120.62 1wnj h ILE 128 Ca -0.10 -0.08 0.02 0.00 1.00 0.00 0.00 64.86 65.70 1wnj h ILE 128 Cb 1.57 0.72 -0.04 0.00 -0.74 0.00 0.00 36.82 38.32 1wnj h ILE 128 CO 0.06 0.04 -0.27 0.11 0.00 0.00 0.00 178.15 178.10 1wnj h LYS 129 N 0.24 -0.44 -0.90 2.37 1.57 -0.94 0.20 116.57 118.67 1wnj h LYS 129 Ca 0.10 0.03 -0.00 0.00 -1.87 0.00 0.00 60.65 58.91 1wnj h LYS 129 Cb 0.04 0.10 -0.04 0.00 0.08 0.00 0.00 32.23 32.41 1wnj h LYS 129 CO -0.08 -0.29 0.55 1.03 -0.57 0.00 0.00 179.45 180.09 1wnj h SER 130 N -0.46 1.07 -0.22 0.86 0.87 -1.51 0.04 113.55 114.20 1wnj h SER 130 Ca 0.04 -0.06 -0.07 0.00 -1.23 0.00 0.00 61.79 60.47 1wnj h SER 130 Cb 0.51 -0.27 -0.00 0.00 -0.44 0.00 0.00 62.40 62.19 1wnj h SER 130 CO -0.18 0.81 -0.15 -0.08 -0.53 0.00 0.00 176.83 176.70 1wnj h GLU 131 N 1.24 0.49 -0.26 2.24 4.57 -0.29 0.39 114.58 122.95 1wnj h GLU 131 Ca 0.32 -0.23 -0.05 0.00 -1.18 0.00 0.00 59.36 58.22 1wnj h GLU 131 Cb -0.07 -0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 28.50 1wnj h GLU 131 CO -0.06 0.79 -0.07 -0.07 -1.18 0.00 0.00 179.01 178.41 1wnj h LEU 132 N 0.18 0.39 0.11 1.64 3.38 -0.41 0.82 115.31 121.42 1wnj h LEU 132 Ca 0.04 -0.08 -0.01 0.00 0.09 0.00 0.00 57.88 57.93 1wnj h LEU 132 Cb 0.67 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 41.32 1wnj h LEU 132 CO 0.04 0.51 -0.05 0.11 0.09 0.00 0.00 178.44 179.14 1wnj h LYS 133 N 0.39 -0.14 -0.60 1.13 1.57 -0.80 -2.32 116.57 115.81 1wnj h LYS 133 Ca 0.08 0.01 0.06 0.00 -1.87 0.00 0.00 60.65 58.93 1wnj h LYS 133 Cb 0.38 0.03 -0.06 0.00 0.08 0.00 0.00 32.23 32.66 1wnj h LYS 133 CO 0.02 0.18 0.29 0.87 -0.57 0.00 0.00 179.45 180.24 1wnj h LYS 134 N -0.46 0.53 0.00 3.15 1.57 -0.59 -1.15 116.57 119.62 1wnj h LYS 134 Ca -0.01 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.73 1wnj h LYS 134 Cb 0.38 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.57 1wnj h LYS 134 CO 0.02 0.35 0.00 0.00 -0.57 0.00 0.00 179.45 179.25 1wnj n ALA 135 N -2.37 1.85 -0.95 3.86 0.00 0.25 -4.29 120.51 118.85 1wnj n ALA 135 Ca 0.07 -0.07 -0.22 0.00 0.00 0.00 0.00 53.44 53.22 1wnj n ALA 135 Cb 0.19 -1.20 -0.08 0.00 0.00 0.00 0.00 19.45 18.36 1wnj n ALA 135 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1wnj n GLY 136 N -0.23 3.25 2.88 0.00 0.00 -0.44 -4.72 105.19 105.93 1wnj n GLY 136 Ca 0.08 -1.11 -0.42 0.00 0.00 0.00 0.00 46.02 44.57 1wnj n GLY 136 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1wnj n GLY 137 N 3.18 5.46 2.80 -0.02 0.00 -1.26 -4.91 105.19 110.44 1wnj n GLY 137 Ca 0.51 -2.65 -0.18 0.00 0.00 0.00 0.00 46.02 43.71 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 -3.26 -0.26 0.51 4.61 0.00 -1.26 -5.15 121.76 116.95 1wnj s ALA 138 Ca 0.34 0.39 -0.20 0.00 0.00 0.00 0.00 51.96 52.48 1wnj s ALA 138 Cb 0.10 -1.17 -0.07 0.00 0.00 0.00 0.00 23.12 21.98 1wnj s ALA 138 CO 0.03 -1.00 1.12 1.21 0.00 0.00 0.00 175.76 177.12 1wnj s ASN 139 N 2.33 5.94 -0.27 0.00 3.84 -1.26 -4.96 114.94 120.56 1wnj s ASN 139 Ca 0.05 2.16 -0.04 0.00 0.21 0.00 0.00 52.86 55.24 1wnj s ASN 139 Cb -0.14 -2.58 0.10 0.00 -0.55 0.00 0.00 41.25 38.07 1wnj s ASN 139 CO -0.10 -1.07 0.14 -0.31 -2.79 0.00 0.00 177.10 172.97 1wnj s TYR 140 N -1.75 0.20 -0.02 0.43 2.02 -1.26 -5.13 117.35 111.84 1wnj s TYR 140 Ca 0.70 -0.67 -0.14 0.00 -0.37 0.00 0.00 57.07 56.58 1wnj s TYR 140 Cb -0.24 -0.80 0.02 0.00 -0.40 0.00 0.00 41.96 40.54 1wnj s TYR 140 CO 0.27 -0.78 0.29 0.34 -1.57 0.00 0.00 175.55 174.11 1wnj s ASP 141 N 2.14 -0.18 -0.22 2.29 2.15 -1.26 -4.78 116.67 116.81 1wnj s ASP 141 Ca 0.08 0.09 -0.17 0.00 0.43 0.00 0.00 52.55 52.97 1wnj s ASP 141 Cb -0.16 0.32 0.06 0.00 -0.30 0.00 0.00 42.92 42.84 1wnj s ASP 141 CO -0.31 -0.42 0.57 0.00 -0.17 0.00 0.00 175.17 174.84 1wnj s ALA 142 N -1.24 -1.45 -0.12 3.66 0.00 -1.26 -5.17 121.76 116.18 1wnj s ALA 142 Ca -0.13 1.77 -0.10 0.00 0.00 0.00 0.00 51.96 53.49 1wnj s ALA 142 Cb -0.05 -1.04 0.03 0.00 0.00 0.00 0.00 23.12 22.06 1wnj s ALA 142 CO 0.04 -0.29 0.31 -0.65 0.00 0.00 0.00 175.76 175.16 1wnj s GLN 143 N 0.76 0.35 -1.17 0.00 -1.52 -1.26 -4.89 119.66 111.93 1wnj s GLN 143 Ca -0.04 0.43 -0.04 0.00 -1.95 0.00 0.00 55.36 53.77 1wnj s GLN 143 Cb -0.05 0.16 -0.02 0.00 -0.22 0.00 0.00 33.01 32.88 1wnj s GLN 143 CO -0.06 -0.05 0.89 2.41 -0.25 0.00 0.00 175.29 178.23 1wnj n THR 144 N 2.97 -6.64 0.00 -0.19 -1.04 -1.26 -5.37 114.28 102.75 1wnj n THR 144 Ca -0.13 -0.81 0.00 0.00 -2.04 0.00 0.00 64.05 61.07 1wnj n THR 144 Cb 0.58 -5.14 0.00 0.00 -1.82 0.00 0.00 70.33 63.95 1wnj n THR 144 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81