#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 0.60 0.20 -0.61 -5.25 -1.26 -5.05 121.20 109.83 1wnj s ILE 2 Ca 0.00 -1.34 -0.12 0.00 -0.99 0.00 0.00 60.65 58.20 1wnj s ILE 2 Cb 0.00 -0.94 0.00 0.00 2.95 0.00 0.00 42.46 44.47 1wnj s ILE 2 CO 0.00 -0.52 0.41 -0.60 -1.79 0.00 0.00 174.94 172.43 1wnj s ARG 3 N -2.25 1.34 0.00 0.37 3.52 -1.26 -5.05 118.95 115.62 1wnj s ARG 3 Ca -0.03 -1.12 0.00 0.00 -0.13 0.00 0.00 55.73 54.44 1wnj s ARG 3 Cb -0.05 0.44 0.00 0.00 -1.56 0.00 0.00 34.95 33.78 1wnj s ARG 3 CO -0.01 -0.54 0.28 -1.33 -0.81 0.00 0.00 175.30 172.89 1wnj n MET 4 N -0.30 0.38 -2.28 5.12 2.81 -1.26 -3.59 117.12 117.99 1wnj n MET 4 Ca -0.06 0.00 -0.22 0.00 -1.81 0.00 0.00 57.70 55.61 1wnj n MET 4 Cb 0.63 -1.25 0.02 0.00 -0.71 0.00 0.00 33.22 31.90 1wnj n MET 4 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1wnj n ALA 5 N 0.55 4.75 -2.30 3.04 0.00 -1.26 -5.05 120.51 120.24 1wnj n ALA 5 Ca 0.00 -3.85 -0.25 0.00 0.00 0.00 0.00 53.44 49.33 1wnj n ALA 5 Cb 0.14 -0.48 0.01 0.00 0.00 0.00 0.00 19.45 19.12 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 -4.78 4.36 0.08 0.00 2.01 -1.24 -5.08 115.64 111.00 1wnj s THR 6 Ca 0.47 -0.15 0.01 0.00 0.31 0.00 0.00 61.69 62.32 1wnj s THR 6 Cb 0.40 -3.65 -0.00 0.00 0.01 0.00 0.00 72.50 69.26 1wnj s THR 6 CO -0.05 -0.56 0.04 0.29 -0.69 0.00 0.00 174.62 173.65 1wnj n LYS 7 N -2.22 0.63 -4.08 4.92 5.02 -0.59 -5.02 118.16 116.82 1wnj n LYS 7 Ca 0.01 -0.71 -0.12 0.00 -2.02 0.00 0.00 58.31 55.46 1wnj n LYS 7 Cb 0.57 0.45 -0.11 0.00 -0.02 0.00 0.00 35.03 35.91 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 -1.99 0.54 -1.25 -0.18 -0.00 -1.26 -2.55 121.20 114.51 1wnj s ILE 8 Ca 0.06 -1.22 -0.15 0.00 -0.00 0.00 0.00 60.65 59.34 1wnj s ILE 8 Cb 0.00 -0.78 0.14 0.00 -0.00 0.00 0.00 42.46 41.82 1wnj s ILE 8 CO 0.04 -0.48 1.58 -0.67 -0.00 0.00 0.00 174.94 175.41 1wnj n ASP 9 N 1.20 5.10 -0.21 4.36 -0.08 -0.73 -4.83 116.55 121.36 1wnj n ASP 9 Ca -0.21 -2.97 0.14 0.00 -1.51 0.00 0.00 54.79 50.25 1wnj n ASP 9 Cb 0.56 -1.62 0.46 0.00 2.34 0.00 0.00 41.12 42.86 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 7.11 0.50 -0.05 -0.67 2.10 -1.97 0.16 116.57 123.76 1wnj h LYS 10 Ca 0.37 -0.03 -0.15 0.00 -2.00 0.00 0.00 60.65 58.84 1wnj h LYS 10 Cb 0.85 -0.11 0.01 0.00 -0.90 0.00 0.00 32.23 32.07 1wnj h LYS 10 CO 1.35 0.33 -0.53 0.93 -2.00 0.00 0.00 179.45 179.53 1wnj h GLU 11 N 0.52 0.46 -0.22 0.07 5.08 -1.98 0.87 114.58 119.38 1wnj h GLU 11 Ca 0.41 -0.42 -0.05 0.00 -1.00 0.00 0.00 59.36 58.30 1wnj h GLU 11 Cb 0.82 0.10 -0.01 0.00 0.50 0.00 0.00 28.75 30.17 1wnj h GLU 11 CO -0.16 1.06 -0.07 0.00 -1.00 0.00 0.00 179.01 178.85 1wnj h ALA 12 N 0.40 0.30 -0.32 3.43 0.00 -1.90 -2.02 119.26 119.15 1wnj h ALA 12 Ca -0.05 -0.27 -0.14 0.00 0.00 0.00 0.00 54.91 54.45 1wnj h ALA 12 Cb 1.21 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.92 1wnj h ALA 12 CO 0.11 0.10 -0.33 0.00 0.00 0.00 0.00 179.25 179.12 1wnj h ARG 14 N 0.57 0.27 0.34 0.00 2.43 -0.86 -0.87 114.38 116.25 1wnj h ARG 14 Ca 0.05 -0.06 -0.02 0.00 -0.81 0.00 0.00 59.98 59.14 1wnj h ARG 14 Cb 0.92 -0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.43 1wnj h ARG 14 CO 0.08 0.40 -0.16 0.00 -1.51 0.00 0.00 179.97 178.78 1wnj h ALA 15 N 1.63 -0.45 -0.40 2.80 0.00 -1.01 0.25 119.26 122.06 1wnj h ALA 15 Ca 0.05 -0.13 0.05 0.00 0.00 0.00 0.00 54.91 54.88 1wnj h ALA 15 Cb 0.38 0.18 -0.05 0.00 0.00 0.00 0.00 17.79 18.30 1wnj h ALA 15 CO 0.02 -0.71 0.13 0.00 0.00 0.00 0.00 179.25 178.70 1wnj h ALA 16 N 0.09 0.47 -0.69 0.00 0.00 -1.23 -0.58 119.26 117.32 1wnj h ALA 16 Ca -0.05 0.05 0.08 0.00 0.00 0.00 0.00 54.91 54.99 1wnj h ALA 16 Cb 0.41 0.03 -0.06 0.00 0.00 0.00 0.00 17.79 18.17 1wnj h ALA 16 CO 0.08 -0.26 0.36 -0.92 0.00 0.00 0.00 179.25 178.51 1wnj h TYR 17 N 0.29 0.65 -0.30 0.00 5.03 -1.03 -0.51 116.97 121.10 1wnj h TYR 17 Ca 0.19 0.03 0.00 0.00 2.58 0.00 0.00 58.73 61.53 1wnj h TYR 17 Cb 0.18 -0.19 -0.01 0.00 1.55 0.00 0.00 36.73 38.25 1wnj h TYR 17 CO -0.16 0.27 0.19 -0.97 -1.32 0.00 0.00 178.16 176.17 1wnj h ASN 18 N 0.63 0.36 -0.33 -2.11 -0.00 0.55 0.16 115.58 114.84 1wnj h ASN 18 Ca 0.33 -0.04 -0.00 0.00 -0.00 0.00 0.00 56.30 56.59 1wnj h ASN 18 Cb 0.29 -0.09 -0.02 0.00 -0.00 0.00 0.00 38.32 38.50 1wnj h ASN 18 CO -0.23 0.29 0.20 -0.07 -0.00 0.00 0.00 177.43 177.62 1wnj h LEU 19 N 0.40 0.39 -1.02 0.34 4.07 -0.80 -0.97 115.31 117.73 1wnj h LEU 19 Ca 0.11 -0.05 -0.00 0.00 0.08 0.00 0.00 57.88 58.02 1wnj h LEU 19 Cb -0.01 -0.10 -0.04 0.00 1.08 0.00 0.00 40.66 41.59 1wnj h LEU 19 CO -0.02 0.32 0.55 0.58 -1.08 0.00 0.00 178.44 178.79 1wnj h VAL 20 N 0.43 1.25 -0.12 1.22 2.07 -0.62 -2.14 116.25 118.33 1wnj h VAL 20 Ca 0.12 -0.53 -0.01 0.00 0.82 0.00 0.00 66.70 67.11 1wnj h VAL 20 Cb -0.00 -0.03 -0.01 0.00 -1.52 0.00 0.00 31.29 29.73 1wnj h VAL 20 CO -0.02 0.26 0.05 -0.09 0.02 0.00 0.00 177.57 177.78 1wnj h ARG 21 N 1.24 0.18 -6.59 1.57 1.12 -0.48 -3.45 114.38 107.96 1wnj h ARG 21 Ca 0.32 -0.03 -0.58 0.00 -1.11 0.00 0.00 59.98 58.58 1wnj h ARG 21 Cb -0.06 -0.03 0.09 0.00 -0.01 0.00 0.00 29.97 29.96 1wnj h ARG 21 CO -0.06 0.27 0.56 -3.47 -3.11 0.00 0.00 179.97 174.16 1wnj n ASP 22 N -4.91 2.63 0.11 -3.80 2.03 -0.39 -4.93 116.55 107.30 1wnj n ASP 22 Ca -0.05 1.15 0.06 0.00 0.52 0.00 0.00 54.79 56.47 1wnj n ASP 22 Cb 0.11 -1.42 0.01 0.00 -0.72 0.00 0.00 41.12 39.10 1wnj n ASP 22 CO 0.00 0.00 0.00 0.44 -1.92 0.00 0.00 177.20 175.72 1wnj h ASP 23 N 3.84 0.00 0.72 1.67 5.19 -1.86 -3.28 116.42 122.69 1wnj h ASP 23 Ca -0.45 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 55.96 1wnj h ASP 23 Cb 1.28 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.79 1wnj h ASP 23 CO 0.73 0.27 -0.10 0.61 -3.12 0.00 0.00 179.24 177.63 1wnj n GLY 24 N 1.23 -1.32 3.76 2.75 0.00 -1.26 -4.83 105.19 105.53 1wnj n GLY 24 Ca -0.02 -0.18 -0.40 0.00 0.00 0.00 0.00 46.02 45.43 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 -2.81 7.56 0.12 1.61 0.15 -1.24 -4.97 113.70 114.11 1wnj s SER 25 Ca 0.19 1.85 -0.04 0.00 0.70 0.00 0.00 55.95 58.65 1wnj s SER 25 Cb 0.19 -2.58 -0.14 0.00 -1.71 0.00 0.00 66.02 61.79 1wnj s SER 25 CO 0.53 0.16 1.27 0.00 1.20 0.00 0.00 173.24 176.40 1wnj h ALA 26 N 4.30 0.30 -2.50 5.45 0.00 -1.90 -3.45 119.26 121.46 1wnj h ALA 26 Ca -0.45 -0.75 -0.56 0.00 0.00 0.00 0.00 54.91 53.15 1wnj h ALA 26 Cb 1.20 -0.01 0.08 0.00 0.00 0.00 0.00 17.79 19.06 1wnj h ALA 26 CO 0.68 0.84 0.79 0.28 0.00 0.00 0.00 179.25 181.84 1wnj n VAL 27 N -3.70 0.64 -0.01 0.00 0.31 -1.26 -4.56 118.33 109.75 1wnj n VAL 27 Ca -0.07 -0.16 0.00 0.00 -0.01 0.00 0.00 64.34 64.10 1wnj n VAL 27 Cb 0.88 -1.71 -0.03 0.00 -0.91 0.00 0.00 33.84 32.07 1wnj n VAL 27 CO 0.00 0.00 0.00 2.30 -1.32 0.00 0.00 176.83 177.81 1wnj n ILE 28 N 2.58 0.12 -4.33 2.52 -6.64 -0.25 -4.79 119.36 108.57 1wnj n ILE 28 Ca 0.12 -0.13 -0.20 0.00 -1.77 0.00 0.00 62.75 60.78 1wnj n ILE 28 Cb 0.33 -0.17 -0.13 0.00 -1.44 0.00 0.00 39.64 38.23 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 -2.21 1.20 0.21 4.28 1.48 -0.57 -0.27 118.94 123.06 1wnj s TRP 29 Ca -0.02 -0.36 0.00 0.00 -1.06 0.00 0.00 56.10 54.67 1wnj s TRP 29 Cb 0.02 -0.71 -0.04 0.00 -1.16 0.00 0.00 33.47 31.57 1wnj s TRP 29 CO 0.17 0.03 0.09 0.08 -4.06 0.00 0.00 176.95 173.26 1wnj s VAL 30 N -0.88 0.31 0.16 -0.66 1.01 0.22 -1.00 120.40 119.55 1wnj s VAL 30 Ca 0.01 -1.98 0.04 0.00 0.00 0.00 0.00 61.98 60.05 1wnj s VAL 30 Cb -0.08 -2.42 -0.05 0.00 0.00 0.00 0.00 36.38 33.84 1wnj s VAL 30 CO 0.01 -0.15 -0.08 0.42 0.00 0.00 0.00 175.10 175.31 1wnj s THR 31 N -3.93 1.09 -0.06 3.92 -4.23 0.55 -0.24 115.64 112.74 1wnj s THR 31 Ca 0.34 -2.04 -0.00 0.00 -1.18 0.00 0.00 61.69 58.80 1wnj s THR 31 Cb 0.07 -1.92 0.03 0.00 1.34 0.00 0.00 72.50 72.02 1wnj s THR 31 CO 0.10 -0.68 -0.02 -0.36 -0.54 0.00 0.00 174.62 173.12 1wnj s PHE 32 N -3.38 0.69 0.54 3.99 0.40 0.21 -0.28 117.98 120.15 1wnj s PHE 32 Ca 0.18 -0.18 0.08 0.00 -0.60 0.00 0.00 56.93 56.41 1wnj s PHE 32 Cb 0.03 -0.74 0.07 0.00 0.51 0.00 0.00 43.02 42.89 1wnj s PHE 32 CO 0.01 -0.27 0.75 0.15 0.70 0.00 0.00 175.22 176.56 1wnj s LYS 33 N 1.55 2.41 -0.03 0.44 -0.14 0.76 -3.22 119.74 121.51 1wnj s LYS 33 Ca -0.01 -1.46 0.08 0.00 -1.36 0.00 0.00 55.97 53.21 1wnj s LYS 33 Cb -0.13 -2.65 -0.02 0.00 -1.68 0.00 0.00 37.83 33.35 1wnj s LYS 33 CO -0.03 -0.74 -0.26 0.71 -0.76 0.00 0.00 175.35 174.27 1wnj s TYR 34 N -2.62 2.36 -0.04 3.18 1.51 -1.26 -0.77 117.35 119.71 1wnj s TYR 34 Ca 0.60 -0.48 -0.01 0.00 -1.01 0.00 0.00 57.07 56.16 1wnj s TYR 34 Cb -0.07 -1.52 0.03 0.00 -0.11 0.00 0.00 41.96 40.29 1wnj s TYR 34 CO 0.38 -0.07 0.06 0.34 -1.11 0.00 0.00 175.55 175.15 1wnj s ASP 35 N -0.54 0.78 0.31 2.29 2.15 -0.31 -4.92 116.67 116.43 1wnj s ASP 35 Ca 0.08 0.08 0.00 0.00 0.43 0.00 0.00 52.55 53.14 1wnj s ASP 35 Cb -0.11 -0.10 0.00 0.00 -0.30 0.00 0.00 42.92 42.42 1wnj s ASP 35 CO -0.00 -0.21 0.00 0.61 -0.17 0.00 0.00 175.17 175.40 1wnj n GLY 36 N 4.95 0.50 0.36 2.66 0.00 -1.26 -0.85 105.19 111.55 1wnj n GLY 36 Ca -0.11 0.70 0.08 0.00 0.00 0.00 0.00 46.02 46.69 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 4.34 1.97 -3.94 1.61 3.41 -1.26 -5.06 113.62 114.69 1wnj n SER 37 Ca 0.00 -3.47 -0.10 0.00 -0.26 0.00 0.00 58.87 55.05 1wnj n SER 37 Cb 0.00 -0.47 -0.06 0.00 -0.26 0.00 0.00 64.21 63.41 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 -2.97 0.04 -0.09 6.66 -1.32 -0.03 -1.54 115.64 116.40 1wnj s THR 38 Ca 0.35 -1.32 -0.17 0.00 -1.21 0.00 0.00 61.69 59.34 1wnj s THR 38 Cb 0.32 -1.90 -0.05 0.00 -1.51 0.00 0.00 72.50 69.37 1wnj s THR 38 CO -0.02 -0.20 0.43 -0.63 -2.21 0.00 0.00 174.62 171.99 1wnj s ILE 39 N -3.97 5.15 0.22 5.08 -1.09 -1.06 -1.16 121.20 124.37 1wnj s ILE 39 Ca 0.18 0.86 0.07 0.00 -2.23 0.00 0.00 60.65 59.53 1wnj s ILE 39 Cb 0.02 -3.76 -0.05 0.00 -1.58 0.00 0.00 42.46 37.09 1wnj s ILE 39 CO 0.02 0.41 -0.12 0.68 -1.23 0.00 0.00 174.94 174.70 1wnj s VAL 40 N 0.07 1.69 0.85 2.92 -7.23 0.05 -1.77 120.40 116.97 1wnj s VAL 40 Ca 0.24 -2.19 -0.12 0.00 -1.81 0.00 0.00 61.98 58.10 1wnj s VAL 40 Cb -0.15 -2.11 0.10 0.00 0.56 0.00 0.00 36.38 34.77 1wnj s VAL 40 CO 0.10 -0.54 1.12 -2.16 -0.31 0.00 0.00 175.10 173.31 1wnj s PRO 41 N -3.67 1.65 0.00 4.82 0.04 -1.26 -0.17 135.00 136.41 1wnj s PRO 41 Ca 0.24 0.46 0.00 0.00 0.04 0.00 0.00 61.00 61.73 1wnj s PRO 41 Cb 0.00 -1.88 0.00 0.00 0.04 0.00 0.00 34.50 32.66 1wnj s PRO 41 CO 0.08 -1.88 0.00 0.41 0.04 0.00 0.00 177.00 175.64 1wnj n GLY 42 N -2.20 5.68 3.75 0.56 0.00 0.61 -4.20 105.19 109.39 1wnj n GLY 42 Ca 0.07 -0.93 -0.33 0.00 0.00 0.00 0.00 46.02 44.83 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 4.83 2.31 0.08 1.61 0.41 -1.26 -4.71 118.70 121.96 1wnj s GLU 43 Ca 0.00 1.45 -0.12 0.00 -0.41 0.00 0.00 54.97 55.90 1wnj s GLU 43 Cb 0.00 -1.88 0.01 0.00 -1.78 0.00 0.00 34.13 30.48 1wnj s GLU 43 CO 0.00 -1.64 0.27 1.14 -0.49 0.00 0.00 175.26 174.54 1wnj s GLN 44 N -4.28 0.88 0.04 1.61 -2.07 -1.26 -0.33 119.66 114.25 1wnj s GLN 44 Ca 0.68 -0.76 -0.27 0.00 -1.82 0.00 0.00 55.36 53.18 1wnj s GLN 44 Cb -0.22 0.37 0.10 0.00 -1.09 0.00 0.00 33.01 32.17 1wnj s GLN 44 CO 0.47 -0.29 1.20 0.20 -1.32 0.00 0.00 175.29 175.55 1wnj s GLY 45 N -2.58 -0.20 0.00 2.60 0.00 -0.17 -4.98 107.32 101.98 1wnj s GLY 45 Ca 0.01 0.22 0.00 0.00 0.00 0.00 0.00 44.72 44.95 1wnj s GLY 45 CO -0.09 2.24 0.04 0.00 0.00 0.00 0.00 173.10 175.30 1wnj n ALA 46 N -0.66 1.67 -2.79 3.20 0.00 -1.26 -1.08 120.51 119.59 1wnj n ALA 46 Ca -0.03 -0.04 -0.30 0.00 0.00 0.00 0.00 53.44 53.06 1wnj n ALA 46 Cb 0.61 0.00 -0.16 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 -0.72 2.41 0.14 0.00 -6.30 -1.26 -4.71 118.70 108.25 1wnj s GLU 47 Ca 0.00 -0.84 0.25 0.00 -2.50 0.00 0.00 54.97 51.87 1wnj s GLU 47 Cb 0.00 -2.04 0.47 0.00 0.00 0.00 0.00 34.13 32.56 1wnj s GLU 47 CO 0.00 0.35 1.44 0.98 0.02 0.00 0.00 175.26 178.05 1wnj n TYR 48 N 3.01 0.63 -0.21 5.30 9.36 -1.26 -4.18 117.16 129.80 1wnj n TYR 48 Ca -0.18 0.18 -0.01 0.00 3.32 0.00 0.00 57.90 61.22 1wnj n TYR 48 Cb 0.52 -0.71 0.10 0.00 -0.63 0.00 0.00 39.34 38.62 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 0.00 0.52 0.00 2.98 4.15 -2.01 -0.23 115.11 120.51 1wnj h GLN 49 Ca 0.00 -0.03 -0.01 0.00 0.77 0.00 0.00 58.65 59.38 1wnj h GLN 49 Cb 0.73 -0.12 -0.00 0.00 0.21 0.00 0.00 27.48 28.30 1wnj h GLN 49 CO 0.00 0.35 -0.04 0.45 -1.93 0.00 0.00 178.83 177.66 1wnj h HIS 50 N 0.54 0.00 0.49 3.99 3.86 -2.00 -2.05 115.15 119.98 1wnj h HIS 50 Ca 0.30 0.00 -0.02 0.00 -1.16 0.00 0.00 60.37 59.49 1wnj h HIS 50 Cb 0.29 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.77 1wnj h HIS 50 CO -0.12 0.04 -0.24 0.35 0.86 0.00 0.00 177.93 178.82 1wnj h PHE 51 N 0.00 -0.61 -0.27 2.45 3.04 -1.26 -1.01 116.94 119.28 1wnj h PHE 51 Ca -0.00 -0.01 -0.05 0.00 3.98 0.00 0.00 57.97 61.89 1wnj h PHE 51 Cb 0.16 0.20 -0.02 0.00 2.56 0.00 0.00 35.95 38.86 1wnj h PHE 51 CO 0.00 -0.33 -0.05 0.82 -2.02 0.00 0.00 178.31 176.74 1wnj h ILE 52 N -0.79 1.19 -0.15 1.41 5.03 -1.39 -1.42 117.51 121.38 1wnj h ILE 52 Ca -0.07 -0.77 -0.01 0.00 -0.12 0.00 0.00 64.86 63.90 1wnj h ILE 52 Cb 0.56 1.04 -0.01 0.00 -3.03 0.00 0.00 36.82 35.39 1wnj h ILE 52 CO 0.11 0.26 0.07 1.56 -0.68 0.00 0.00 178.15 179.47 1wnj h GLN 53 N 0.40 0.22 0.00 2.37 4.20 -1.34 -3.24 115.11 117.72 1wnj h GLN 53 Ca 0.08 -0.03 -0.04 0.00 0.06 0.00 0.00 58.65 58.72 1wnj h GLN 53 Cb 0.34 -0.04 -0.01 0.00 0.30 0.00 0.00 27.48 28.08 1wnj h GLN 53 CO 0.01 0.27 -0.17 1.96 -0.67 0.00 0.00 178.83 180.24 1wnj h GLN 54 N 0.12 0.00 -6.21 1.46 4.20 -0.35 -3.45 115.11 110.87 1wnj h GLN 54 Ca 0.05 0.00 -0.68 0.00 0.06 0.00 0.00 58.65 58.09 1wnj h GLN 54 Cb 0.13 0.00 0.02 0.00 0.30 0.00 0.00 27.48 27.92 1wnj h GLN 54 CO -0.01 0.17 1.01 0.00 -0.67 0.00 0.00 178.83 179.33 1wnj s THR 56 N 3.87 4.16 0.00 0.00 -4.23 -1.26 -5.05 115.64 113.12 1wnj s THR 56 Ca 0.96 -1.09 0.00 0.00 -1.18 0.00 0.00 61.69 60.38 1wnj s THR 56 Cb -0.88 -3.43 0.00 0.00 1.34 0.00 0.00 72.50 69.53 1wnj s THR 56 CO 0.59 -0.20 0.97 -0.90 -0.54 0.00 0.00 174.62 174.54 1wnj n ASP 57 N -1.53 0.00 -0.08 3.99 5.75 -1.26 -4.51 116.55 118.91 1wnj n ASP 57 Ca -0.02 0.97 -0.10 0.00 -0.01 0.00 0.00 54.79 55.63 1wnj n ASP 57 Cb 0.58 -0.47 -0.09 0.00 -1.03 0.00 0.00 41.12 40.11 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 -2.41 2.29 -4.72 -1.12 -0.08 -1.26 -4.48 116.55 104.77 1wnj n ASP 58 Ca 0.00 -0.06 -0.39 0.00 -1.51 0.00 0.00 54.79 52.83 1wnj n ASP 58 Cb 0.00 0.11 0.03 0.00 2.34 0.00 0.00 41.12 43.61 1wnj n ASP 58 CO 0.00 0.00 0.00 1.33 0.12 0.00 0.00 177.20 178.65 1wnj n VAL 59 N -2.83 3.39 -4.14 5.18 0.24 -1.26 -4.33 118.33 114.57 1wnj n VAL 59 Ca -0.28 -0.50 -0.36 0.00 -2.04 0.00 0.00 64.34 61.16 1wnj n VAL 59 Cb 0.87 -1.59 -0.08 0.00 -1.47 0.00 0.00 33.84 31.57 1wnj n VAL 59 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1wnj s ARG 60 N -2.65 3.22 0.06 7.34 1.70 -1.26 -4.36 118.95 122.99 1wnj s ARG 60 Ca 0.68 -0.28 -0.03 0.00 -0.47 0.00 0.00 55.73 55.64 1wnj s ARG 60 Cb -0.44 -2.98 -0.03 0.00 -0.57 0.00 0.00 34.95 30.92 1wnj s ARG 60 CO 0.52 0.72 0.01 -1.17 -1.08 0.00 0.00 175.30 174.31 1wnj s LEU 61 N -0.90 2.28 -0.11 -1.89 2.96 -0.43 -4.93 118.68 115.65 1wnj s LEU 61 Ca 0.14 -0.93 0.01 0.00 -0.22 0.00 0.00 54.13 53.13 1wnj s LEU 61 Cb -0.12 0.37 0.02 0.00 0.50 0.00 0.00 46.19 46.96 1wnj s LEU 61 CO 0.03 -0.63 -0.13 -0.36 -1.32 0.00 0.00 176.35 173.95 1wnj s PHE 62 N -3.91 1.83 0.29 5.38 0.40 -1.20 -0.25 117.98 120.53 1wnj s PHE 62 Ca 0.07 -0.90 0.07 0.00 -0.60 0.00 0.00 56.93 55.57 1wnj s PHE 62 Cb 0.07 -1.37 -0.03 0.00 0.51 0.00 0.00 43.02 42.20 1wnj s PHE 62 CO -0.10 -0.50 0.28 0.00 0.70 0.00 0.00 175.22 175.60 1wnj s ALA 63 N 1.23 3.79 -0.05 5.36 0.00 0.43 -0.62 121.76 131.90 1wnj s ALA 63 Ca -0.02 -1.47 -0.01 0.00 0.00 0.00 0.00 51.96 50.46 1wnj s ALA 63 Cb -0.14 -1.36 0.03 0.00 0.00 0.00 0.00 23.12 21.64 1wnj s ALA 63 CO -0.05 0.14 0.01 0.12 0.00 0.00 0.00 175.76 175.99 1wnj s PHE 64 N -2.17 0.42 -0.04 0.00 5.36 0.66 -0.77 117.98 121.44 1wnj s PHE 64 Ca 0.37 -0.01 0.03 0.00 -0.96 0.00 0.00 56.93 56.36 1wnj s PHE 64 Cb -0.08 -0.60 0.00 0.00 -0.34 0.00 0.00 43.02 42.00 1wnj s PHE 64 CO 0.27 -0.23 -0.13 0.08 -1.46 0.00 0.00 175.22 173.75 1wnj s VAL 65 N 1.71 1.09 -0.35 3.12 1.01 -0.18 -0.61 120.40 126.19 1wnj s VAL 65 Ca 0.00 -0.52 -0.29 0.00 0.00 0.00 0.00 61.98 61.18 1wnj s VAL 65 Cb -0.13 -0.96 0.01 0.00 0.00 0.00 0.00 36.38 35.30 1wnj s VAL 65 CO -0.03 0.33 1.25 -0.60 0.00 0.00 0.00 175.10 176.05 1wnj s ARG 66 N 0.22 3.85 0.46 2.72 3.52 0.63 -1.12 118.95 129.23 1wnj s ARG 66 Ca -0.05 1.05 0.05 0.00 -0.13 0.00 0.00 55.73 56.64 1wnj s ARG 66 Cb -0.11 -3.89 -0.03 0.00 -1.56 0.00 0.00 34.95 29.36 1wnj s ARG 66 CO 0.02 -1.21 0.12 0.12 -0.81 0.00 0.00 175.30 173.54 1wnj s PHE 67 N 4.45 2.22 -0.12 5.12 5.36 0.28 -4.92 117.98 130.37 1wnj s PHE 67 Ca 0.54 -0.76 -0.01 0.00 -0.96 0.00 0.00 56.93 55.74 1wnj s PHE 67 Cb -0.14 -1.81 0.04 0.00 -0.34 0.00 0.00 43.02 40.77 1wnj s PHE 67 CO 0.25 0.17 -0.01 0.99 -1.46 0.00 0.00 175.22 175.16 1wnj s THR 68 N -2.74 0.61 0.06 0.12 2.01 -1.26 -0.00 115.64 114.44 1wnj s THR 68 Ca 0.28 -0.19 -0.22 0.00 0.31 0.00 0.00 61.69 61.87 1wnj s THR 68 Cb 0.04 -0.82 0.05 0.00 0.01 0.00 0.00 72.50 71.78 1wnj s THR 68 CO 0.15 0.15 0.52 -0.89 -0.69 0.00 0.00 174.62 173.87 1wnj s THR 69 N 1.86 0.03 0.00 -0.82 2.01 -1.26 -4.95 115.64 112.51 1wnj s THR 69 Ca 0.03 -0.25 0.00 0.00 0.31 0.00 0.00 61.69 61.78 1wnj s THR 69 Cb -0.14 -0.99 0.00 0.00 0.01 0.00 0.00 72.50 71.38 1wnj s THR 69 CO -0.07 -0.14 0.00 0.61 -0.69 0.00 0.00 174.62 174.34 1wnj n GLY 70 N 0.31 -0.40 3.39 4.40 0.00 -1.26 -4.59 105.19 107.03 1wnj n GLY 70 Ca -0.18 -0.93 -0.35 0.00 0.00 0.00 0.00 46.02 44.55 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 0.00 4.60 0.14 1.61 1.11 -1.26 -4.03 116.67 118.84 1wnj s ASP 71 Ca 0.00 -0.29 0.00 0.00 0.18 0.00 0.00 52.55 52.44 1wnj s ASP 71 Cb 0.00 -1.79 -0.00 0.00 1.07 0.00 0.00 42.92 42.20 1wnj s ASP 71 CO 0.00 0.02 0.17 0.00 1.18 0.00 0.00 175.17 176.55 1wnj n ALA 72 N 4.51 -0.04 0.11 5.23 0.00 -1.26 -5.01 120.51 124.06 1wnj n ALA 72 Ca -0.17 -0.67 0.01 0.00 0.00 0.00 0.00 53.44 52.61 1wnj n ALA 72 Cb 0.51 0.54 0.06 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 -0.23 0.05 -3.83 0.00 2.81 -1.26 -4.43 117.12 110.23 1wnj n MET 73 Ca 0.01 0.06 -0.12 0.00 -1.81 0.00 0.00 57.70 55.84 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 -2.12 -0.07 0.95 7.83 0.01 -1.26 -5.17 113.70 113.88 1wnj s SER 74 Ca 0.03 -0.02 -0.12 0.00 1.31 0.00 0.00 55.95 57.15 1wnj s SER 74 Cb 0.01 0.27 0.16 0.00 0.21 0.00 0.00 66.02 66.68 1wnj s SER 74 CO 0.02 -0.33 1.09 -0.54 0.41 0.00 0.00 173.24 173.90 1wnj s LYS 75 N -1.07 0.79 0.19 12.44 3.01 -1.26 -4.85 119.74 129.00 1wnj s LYS 75 Ca -0.11 0.70 -0.00 0.00 -1.01 0.00 0.00 55.97 55.54 1wnj s LYS 75 Cb -0.06 -1.76 -0.04 0.00 -1.01 0.00 0.00 37.83 34.95 1wnj s LYS 75 CO 0.02 -2.53 0.09 1.03 0.51 0.00 0.00 175.35 174.47 1wnj s ARG 76 N -4.92 1.14 0.20 1.68 0.52 -1.26 -4.97 118.95 111.34 1wnj s ARG 76 Ca 0.64 -1.58 0.08 0.00 -0.52 0.00 0.00 55.73 54.36 1wnj s ARG 76 Cb -0.19 0.11 -0.05 0.00 0.52 0.00 0.00 34.95 35.35 1wnj s ARG 76 CO 0.58 -0.30 -0.16 0.45 0.02 0.00 0.00 175.30 175.88 1wnj s SER 77 N -3.15 2.68 0.24 0.23 0.15 -1.26 -4.45 113.70 108.14 1wnj s SER 77 Ca 0.32 -0.97 -0.04 0.00 0.70 0.00 0.00 55.95 55.97 1wnj s SER 77 Cb 0.07 -0.16 -0.02 0.00 -1.71 0.00 0.00 66.02 64.20 1wnj s SER 77 CO 0.08 -0.11 0.28 -0.54 1.20 0.00 0.00 173.24 174.15 1wnj s LYS 78 N -3.34 1.43 -0.09 5.44 -0.14 0.99 -4.76 119.74 119.27 1wnj s LYS 78 Ca 0.21 -1.57 -0.04 0.00 -1.36 0.00 0.00 55.97 53.21 1wnj s LYS 78 Cb -0.03 0.35 0.05 0.00 -1.68 0.00 0.00 37.83 36.52 1wnj s LYS 78 CO 0.07 -0.53 0.19 -0.06 -0.76 0.00 0.00 175.35 174.26 1wnj s PHE 79 N -3.93 -0.24 -0.14 3.18 0.08 -1.26 -0.56 117.98 115.11 1wnj s PHE 79 Ca 0.34 0.67 -0.00 0.00 0.12 0.00 0.00 56.93 58.06 1wnj s PHE 79 Cb 0.04 -0.13 -0.01 0.00 -0.57 0.00 0.00 43.02 42.34 1wnj s PHE 79 CO 0.14 -0.26 -0.12 0.00 -0.10 0.00 0.00 175.22 174.87 1wnj s ALA 80 N 1.90 2.64 -0.36 5.36 0.00 -0.28 -0.90 121.76 130.12 1wnj s ALA 80 Ca -0.02 -0.91 -0.15 0.00 0.00 0.00 0.00 51.96 50.89 1wnj s ALA 80 Cb -0.12 -1.25 -0.00 0.00 0.00 0.00 0.00 23.12 21.75 1wnj s ALA 80 CO -0.07 0.20 0.32 -1.17 0.00 0.00 0.00 175.76 175.04 1wnj s LEU 81 N 0.43 4.63 -0.12 0.00 1.98 -0.54 -1.01 118.68 124.05 1wnj s LEU 81 Ca -0.10 -0.46 -0.05 0.00 -2.89 0.00 0.00 54.13 50.63 1wnj s LEU 81 Cb -0.16 -2.24 -0.04 0.00 0.66 0.00 0.00 46.19 44.41 1wnj s LEU 81 CO 0.05 -0.35 0.07 -0.63 -1.89 0.00 0.00 176.35 173.59 1wnj s ILE 82 N 1.87 4.86 -0.18 6.68 1.01 0.05 -0.79 121.20 134.71 1wnj s ILE 82 Ca 0.09 -0.03 -0.01 0.00 0.00 0.00 0.00 60.65 60.70 1wnj s ILE 82 Cb -0.17 -3.11 0.00 0.00 0.01 0.00 0.00 42.46 39.19 1wnj s ILE 82 CO 0.11 0.58 -0.14 -0.89 0.00 0.00 0.00 174.94 174.60 1wnj s THR 83 N -0.63 2.71 -0.24 2.92 2.01 -0.37 -0.43 115.64 121.60 1wnj s THR 83 Ca 0.11 -0.74 -0.13 0.00 0.31 0.00 0.00 61.69 61.24 1wnj s THR 83 Cb -0.12 -2.17 -0.04 0.00 0.01 0.00 0.00 72.50 70.18 1wnj s THR 83 CO 0.02 0.50 0.30 0.86 -0.69 0.00 0.00 174.62 175.61 1wnj s TRP 84 N 1.08 3.31 -0.30 4.92 -0.11 0.65 -1.57 118.94 126.92 1wnj s TRP 84 Ca -0.00 0.39 -0.01 0.00 1.22 0.00 0.00 56.10 57.70 1wnj s TRP 84 Cb -0.14 -2.44 0.13 0.00 -1.50 0.00 0.00 33.47 29.51 1wnj s TRP 84 CO -0.04 -0.06 0.27 0.42 -4.62 0.00 0.00 176.95 172.92 1wnj s ILE 85 N 1.47 -0.30 1.00 5.86 1.01 -0.86 -1.31 121.20 128.08 1wnj s ILE 85 Ca 0.13 -0.68 -0.11 0.00 0.00 0.00 0.00 60.65 60.00 1wnj s ILE 85 Cb -0.15 -0.95 0.19 0.00 0.01 0.00 0.00 42.46 41.57 1wnj s ILE 85 CO 0.08 -0.56 1.10 0.61 0.00 0.00 0.00 174.94 176.17 1wnj n GLY 86 N 5.08 -0.91 0.00 6.18 0.00 -1.26 -4.16 105.19 110.12 1wnj n GLY 86 Ca -0.00 -0.87 0.12 0.00 0.00 0.00 0.00 46.02 45.27 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 -4.48 0.29 0.08 1.61 2.13 -1.25 -3.34 120.64 115.67 1wnj n GLU 87 Ca 0.09 0.06 -0.17 0.00 0.66 0.00 0.00 57.16 57.80 1wnj n GLU 87 Cb 0.53 -1.50 -0.14 0.00 0.27 0.00 0.00 31.44 30.59 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 0.43 -3.02 4.31 2.35 -1.90 -3.44 115.58 114.31 1wnj h ASN 88 Ca 0.00 -0.56 -0.54 0.00 -0.55 0.00 0.00 56.30 54.65 1wnj h ASN 88 Cb 0.26 -0.14 0.00 0.00 0.05 0.00 0.00 38.32 38.49 1wnj h ASN 88 CO 0.00 1.46 0.73 0.54 -1.65 0.00 0.00 177.43 178.50 1wnj s VAL 89 N -2.62 3.73 0.70 2.81 0.11 -1.21 -4.99 120.40 118.93 1wnj s VAL 89 Ca -0.08 1.19 -0.16 0.00 -2.93 0.00 0.00 61.98 60.00 1wnj s VAL 89 Cb 0.07 -3.76 0.02 0.00 -1.53 0.00 0.00 36.38 31.18 1wnj s VAL 89 CO 0.86 0.05 1.20 -0.55 -3.33 0.00 0.00 175.10 173.33 1wnj s SER 90 N 1.44 4.43 0.54 3.54 0.15 -1.26 -4.78 113.70 117.75 1wnj s SER 90 Ca 0.62 2.34 0.31 0.00 0.70 0.00 0.00 55.95 59.93 1wnj s SER 90 Cb -0.32 -2.59 1.48 0.00 -1.71 0.00 0.00 66.02 62.88 1wnj s SER 90 CO 0.28 -2.11 1.90 1.23 1.20 0.00 0.00 173.24 175.74 1wnj h GLY 91 N -0.07 0.00 0.90 9.45 0.00 -1.95 -0.71 103.07 110.69 1wnj h GLY 91 Ca -0.48 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.85 1wnj h GLY 91 CO 0.51 0.00 -0.09 -2.00 0.00 0.00 0.00 176.54 174.96 1wnj h LEU 92 N 0.00 -0.24 -0.88 3.11 7.12 -2.00 0.11 115.31 122.53 1wnj h LEU 92 Ca 0.41 0.02 -0.12 0.00 0.13 0.00 0.00 57.88 58.33 1wnj h LEU 92 Cb 1.66 0.08 -0.01 0.00 -0.53 0.00 0.00 40.66 41.86 1wnj h LEU 92 CO -0.00 -0.15 -0.50 1.56 -0.13 0.00 0.00 178.44 179.22 1wnj h GLN 93 N -0.22 0.14 0.00 1.25 4.20 -1.53 -2.32 115.11 116.64 1wnj h GLN 93 Ca 0.00 -0.08 -0.03 0.00 0.06 0.00 0.00 58.65 58.60 1wnj h GLN 93 Cb 0.20 0.01 -0.00 0.00 0.30 0.00 0.00 27.48 27.98 1wnj h GLN 93 CO -0.02 0.61 -0.15 -0.09 -0.67 0.00 0.00 178.83 178.51 1wnj h ARG 94 N 0.11 0.00 -0.05 1.46 2.43 -0.72 -2.16 114.38 115.45 1wnj h ARG 94 Ca 0.00 0.00 0.01 0.00 -0.81 0.00 0.00 59.98 59.19 1wnj h ARG 94 Cb 0.93 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 30.48 1wnj h ARG 94 CO 0.07 0.15 0.07 0.00 -1.51 0.00 0.00 179.97 178.75 1wnj h ALA 95 N 1.85 1.49 -0.67 2.80 0.00 -0.20 -0.69 119.26 123.85 1wnj h ALA 95 Ca -0.00 -0.00 0.07 0.00 0.00 0.00 0.00 54.91 54.98 1wnj h ALA 95 Cb 0.29 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.04 1wnj h ALA 95 CO 0.02 -0.09 0.44 0.87 0.00 0.00 0.00 179.25 180.49 1wnj h LYS 96 N 0.00 0.62 -0.68 0.00 6.56 -1.49 -0.68 116.57 120.90 1wnj h LYS 96 Ca 0.02 -0.04 0.14 0.00 -1.06 0.00 0.00 60.65 59.71 1wnj h LYS 96 Cb 0.15 -0.14 -0.04 0.00 -0.57 0.00 0.00 32.23 31.63 1wnj h LYS 96 CO -0.00 0.41 0.46 1.15 -2.06 0.00 0.00 179.45 179.41 1wnj h THR 97 N 0.64 0.80 0.00 -0.16 2.02 -1.31 0.11 112.91 115.02 1wnj h THR 97 Ca 0.29 -0.12 0.00 0.00 0.77 0.00 0.00 66.41 67.35 1wnj h THR 97 Cb 0.32 0.44 0.00 0.00 -1.74 0.00 0.00 68.15 67.16 1wnj h THR 97 CO -0.09 0.06 0.00 0.61 0.37 0.00 0.00 175.52 176.47 1wnj n GLY 98 N -1.54 -1.10 0.00 2.16 0.00 -0.26 -1.32 105.19 103.13 1wnj n GLY 98 Ca 0.13 0.11 0.00 0.00 0.00 0.00 0.00 46.02 46.26 1wnj n GLY 98 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 1wnj n THR 99 N -2.18 0.00 -0.10 2.61 -1.04 0.17 -4.83 114.28 108.91 1wnj n THR 99 Ca 0.01 -0.42 -0.13 0.00 -2.04 0.00 0.00 64.05 61.47 1wnj n THR 99 Cb 0.15 1.10 -0.10 0.00 -1.82 0.00 0.00 70.33 69.66 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 -0.33 2.08 -0.22 8.00 8.00 -0.02 -4.51 116.55 129.55 1wnj n ASP 100 Ca 0.00 -0.09 0.06 0.00 0.71 0.00 0.00 54.79 55.47 1wnj n ASP 100 Cb 0.02 -0.08 0.33 0.00 -0.02 0.00 0.00 41.12 41.37 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 0.79 -0.59 -1.24 1.57 -1.45 0.28 116.57 115.92 1wnj h LYS 101 Ca -0.47 -0.05 0.08 0.00 -1.87 0.00 0.00 60.65 58.35 1wnj h LYS 101 Cb 1.79 -0.18 -0.04 0.00 0.08 0.00 0.00 32.23 33.88 1wnj h LYS 101 CO -0.05 0.52 0.40 0.00 -0.57 0.00 0.00 179.45 179.75 1wnj h THR 102 N 0.81 0.93 0.34 -0.16 1.03 -1.83 0.26 112.91 114.30 1wnj h THR 102 Ca 0.34 -0.16 -0.02 0.00 -0.01 0.00 0.00 66.41 66.57 1wnj h THR 102 Cb 0.29 0.42 0.00 0.00 -1.07 0.00 0.00 68.15 67.80 1wnj h THR 102 CO -0.12 0.09 -0.16 -0.07 -0.01 0.00 0.00 175.52 175.24 1wnj h LEU 103 N 0.47 -0.39 -1.71 0.00 3.38 -1.17 -0.68 115.31 115.21 1wnj h LEU 103 Ca 0.27 0.01 0.06 0.00 0.09 0.00 0.00 57.88 58.32 1wnj h LEU 103 Cb 0.44 0.10 -0.03 0.00 0.09 0.00 0.00 40.66 41.27 1wnj h LEU 103 CO -0.08 -0.20 0.31 1.62 0.09 0.00 0.00 178.44 180.18 1wnj h VAL 104 N -0.61 0.95 0.00 1.22 3.04 -1.50 -0.60 116.25 118.76 1wnj h VAL 104 Ca -0.05 -0.12 -0.03 0.00 -1.01 0.00 0.00 66.70 65.49 1wnj h VAL 104 Cb 0.35 0.56 -0.00 0.00 -2.01 0.00 0.00 31.29 30.19 1wnj h VAL 104 CO 0.08 0.07 -0.16 0.50 -1.01 0.00 0.00 177.57 177.04 1wnj h LYS 105 N 0.36 0.00 0.00 4.17 3.64 -0.30 0.15 116.57 124.59 1wnj h LYS 105 Ca 0.20 0.00 -0.06 0.00 -1.27 0.00 0.00 60.65 59.52 1wnj h LYS 105 Cb 0.34 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.15 1wnj h LYS 105 CO -0.05 0.16 -0.28 0.93 -2.27 0.00 0.00 179.45 177.95 1wnj h GLU 106 N 0.00 0.00 0.00 1.90 5.08 0.49 -0.94 114.58 121.11 1wnj h GLU 106 Ca -0.00 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.31 1wnj h GLU 106 Cb 0.50 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.74 1wnj h GLU 106 CO 0.02 0.28 -0.43 0.28 -1.00 0.00 0.00 179.01 178.15 1wnj h VAL 107 N 0.00 0.43 0.00 3.13 2.07 -1.25 -3.38 116.25 117.24 1wnj h VAL 107 Ca -0.00 -1.42 0.00 0.00 0.82 0.00 0.00 66.70 66.10 1wnj h VAL 107 Cb 0.60 0.90 0.00 0.00 -1.52 0.00 0.00 31.29 31.27 1wnj h VAL 107 CO 0.04 0.14 0.00 0.52 0.02 0.00 0.00 177.57 178.29 1wnj n VAL 108 N -4.63 0.00 0.20 2.57 0.31 0.41 -4.09 118.33 113.11 1wnj n VAL 108 Ca -0.10 0.00 0.16 0.00 -0.01 0.00 0.00 64.34 64.39 1wnj n VAL 108 Cb 0.30 -0.25 0.80 0.00 -0.91 0.00 0.00 33.84 33.78 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 0.36 0.00 -3.41 5.55 1.08 -1.36 -2.91 115.11 114.42 1wnj h GLN 109 Ca 0.00 0.00 -0.78 0.00 -1.45 0.00 0.00 58.65 56.42 1wnj h GLN 109 Cb 0.19 0.00 -0.22 0.00 -0.05 0.00 0.00 27.48 27.39 1wnj h GLN 109 CO 0.00 0.00 1.28 -1.71 -0.95 0.00 0.00 178.83 177.45 1wnj n ASN 110 N -3.98 5.69 -3.55 1.46 2.85 -1.26 -4.93 115.26 111.53 1wnj n ASN 110 Ca 0.01 -3.21 -0.15 0.00 -0.11 0.00 0.00 54.58 51.12 1wnj n ASN 110 Cb 0.29 -1.39 -0.07 0.00 1.24 0.00 0.00 39.78 39.84 1wnj n ASN 110 CO 0.00 0.00 0.00 0.72 -2.11 0.00 0.00 177.26 175.87 1wnj s PHE 111 N -0.96 1.27 -0.06 1.20 -0.71 -1.10 -4.91 117.98 112.71 1wnj s PHE 111 Ca 0.36 -1.40 -0.05 0.00 -1.04 0.00 0.00 56.93 54.80 1wnj s PHE 111 Cb 0.04 -0.39 -0.02 0.00 -1.21 0.00 0.00 43.02 41.45 1wnj s PHE 111 CO 0.04 -0.92 -0.09 0.00 -1.34 0.00 0.00 175.22 172.90 1wnj n ALA 112 N -0.51 0.23 -3.47 1.99 0.00 -0.08 -4.90 120.51 113.78 1wnj n ALA 112 Ca 0.03 -0.32 -0.10 0.00 0.00 0.00 0.00 53.44 53.05 1wnj n ALA 112 Cb 0.63 0.01 -0.01 0.00 0.00 0.00 0.00 19.45 20.07 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 -1.57 1.99 0.30 0.00 1.02 -1.21 -5.05 119.74 115.22 1wnj s LYS 113 Ca -0.08 -1.44 0.08 0.00 0.02 0.00 0.00 55.97 54.56 1wnj s LYS 113 Cb 0.01 0.55 -0.06 0.00 -0.52 0.00 0.00 37.83 37.81 1wnj s LYS 113 CO 0.11 -0.89 -0.10 -1.83 -0.92 0.00 0.00 175.35 171.73 1wnj s GLU 114 N -2.98 1.65 0.02 1.68 -1.05 -1.26 -1.47 118.70 115.29 1wnj s GLU 114 Ca 0.20 -1.82 0.01 0.00 -0.15 0.00 0.00 54.97 53.20 1wnj s GLU 114 Cb -0.03 -1.43 -0.02 0.00 -0.44 0.00 0.00 34.13 32.21 1wnj s GLU 114 CO 0.13 0.12 -0.04 0.12 0.95 0.00 0.00 175.26 176.54 1wnj s PHE 115 N -2.80 0.34 -0.16 4.83 2.19 0.03 -4.90 117.98 117.52 1wnj s PHE 115 Ca 0.30 -0.41 0.01 0.00 0.33 0.00 0.00 56.93 57.16 1wnj s PHE 115 Cb 0.02 -0.22 0.01 0.00 -1.31 0.00 0.00 43.02 41.51 1wnj s PHE 115 CO 0.14 -0.12 -0.18 0.08 1.83 0.00 0.00 175.22 176.96 1wnj s VAL 116 N -1.12 2.34 0.02 3.12 1.01 -1.26 -1.24 120.40 123.27 1wnj s VAL 116 Ca -0.11 -0.87 0.03 0.00 0.00 0.00 0.00 61.98 61.04 1wnj s VAL 116 Cb -0.08 -1.98 -0.01 0.00 0.00 0.00 0.00 36.38 34.31 1wnj s VAL 116 CO -0.00 0.53 -0.11 -0.63 0.00 0.00 0.00 175.10 174.89 1wnj s ILE 117 N 1.00 0.82 0.00 2.22 1.01 -0.61 -4.98 121.20 120.67 1wnj s ILE 117 Ca -0.02 -0.69 0.00 0.00 0.00 0.00 0.00 60.65 59.94 1wnj s ILE 117 Cb -0.15 -0.74 0.00 0.00 0.01 0.00 0.00 42.46 41.59 1wnj s ILE 117 CO -0.05 0.06 0.00 -1.54 0.00 0.00 0.00 174.94 173.41 1wnj n SER 118 N 2.35 0.00 -4.07 3.58 3.41 -1.26 -2.02 113.62 115.61 1wnj n SER 118 Ca -0.16 -0.94 -0.08 0.00 -0.26 0.00 0.00 58.87 57.42 1wnj n SER 118 Cb 0.56 0.00 -0.10 0.00 -0.26 0.00 0.00 64.21 64.41 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 0.53 0.07 4.04 2.15 -1.26 -3.79 116.67 118.42 1wnj s ASP 119 Ca 0.00 -0.86 -0.15 0.00 0.43 0.00 0.00 52.55 51.97 1wnj s ASP 119 Cb 0.00 0.15 -0.17 0.00 -0.30 0.00 0.00 42.92 42.60 1wnj s ASP 119 CO 0.00 -0.49 1.26 -0.09 -0.17 0.00 0.00 175.17 175.69 1wnj h ARG 120 N 3.56 0.67 -0.37 4.34 2.43 -1.99 -2.48 114.38 120.54 1wnj h ARG 120 Ca -0.34 -0.55 -0.03 0.00 -0.81 0.00 0.00 59.98 58.25 1wnj h ARG 120 Cb 1.16 0.12 -0.02 0.00 -0.42 0.00 0.00 29.97 30.81 1wnj h ARG 120 CO 0.58 1.17 0.10 0.87 -1.51 0.00 0.00 179.97 181.18 1wnj h LYS 121 N 0.34 0.54 0.00 0.20 6.56 -1.98 -0.77 116.57 121.46 1wnj h LYS 121 Ca -0.05 -0.08 -0.02 0.00 -1.06 0.00 0.00 60.65 59.44 1wnj h LYS 121 Cb 1.30 -0.09 -0.00 0.00 -0.57 0.00 0.00 32.23 32.86 1wnj h LYS 121 CO 0.14 0.49 -0.09 1.49 -2.06 0.00 0.00 179.45 179.41 1wnj h GLU 122 N 0.53 0.00 0.00 3.15 4.57 -1.96 -3.17 114.58 117.70 1wnj h GLU 122 Ca 0.13 0.00 -0.09 0.00 -1.18 0.00 0.00 59.36 58.21 1wnj h GLU 122 Cb 0.19 0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 28.76 1wnj h GLU 122 CO -0.01 0.09 -0.93 1.25 -1.18 0.00 0.00 179.01 178.24 1wnj h LEU 123 N 0.00 0.00 -9.41 1.64 7.12 -0.66 -3.48 115.31 110.52 1wnj h LEU 123 Ca -0.00 0.00 -0.57 0.00 0.13 0.00 0.00 57.88 57.44 1wnj h LEU 123 Cb 0.34 0.00 0.03 0.00 -0.53 0.00 0.00 40.66 40.51 1wnj h LEU 123 CO 0.01 0.35 1.05 -0.62 -0.13 0.00 0.00 178.44 179.11 1wnj n GLU 124 N -2.95 2.45 0.29 1.25 -0.58 -1.15 -4.90 120.64 115.06 1wnj n GLU 124 Ca -0.03 0.89 0.16 0.00 -0.42 0.00 0.00 57.16 57.76 1wnj n GLU 124 Cb 0.71 -2.75 0.91 0.00 -0.57 0.00 0.00 31.44 29.74 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 8.46 0.00 0.08 3.49 4.39 -1.92 -3.28 114.58 125.80 1wnj h GLU 125 Ca -0.47 0.00 0.01 0.00 0.34 0.00 0.00 59.36 59.24 1wnj h GLU 125 Cb 1.25 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.88 1wnj h GLU 125 CO 0.93 0.04 -0.13 0.22 -1.16 0.00 0.00 179.01 178.91 1wnj h ASP 126 N 0.00 -0.36 1.21 1.42 3.58 -1.97 -1.67 116.42 118.63 1wnj h ASP 126 Ca -0.00 0.04 -0.05 0.00 0.42 0.00 0.00 57.03 57.45 1wnj h ASP 126 Cb 0.13 0.14 -0.01 0.00 1.72 0.00 0.00 39.33 41.31 1wnj h ASP 126 CO 0.00 -0.19 -0.23 2.19 -2.88 0.00 0.00 179.24 178.14 1wnj h PHE 127 N -0.26 0.00 -0.86 0.28 -0.00 -1.95 -2.68 116.94 111.47 1wnj h PHE 127 Ca 0.02 0.00 0.09 0.00 -0.00 0.00 0.00 57.97 58.08 1wnj h PHE 127 Cb 0.28 0.00 -0.07 0.00 -0.00 0.00 0.00 35.95 36.16 1wnj h PHE 127 CO -0.15 0.23 0.52 0.82 -0.00 0.00 0.00 178.31 179.72 1wnj h ILE 128 N 0.00 0.96 -0.17 0.88 2.04 -1.40 0.15 117.51 119.96 1wnj h ILE 128 Ca -0.00 -0.30 0.04 0.00 1.00 0.00 0.00 64.86 65.60 1wnj h ILE 128 Cb 0.89 -0.01 -0.05 0.00 -0.74 0.00 0.00 36.82 36.92 1wnj h ILE 128 CO 0.03 0.16 -0.12 0.11 0.00 0.00 0.00 178.15 178.33 1wnj h LYS 129 N 0.89 -0.12 -0.04 2.37 6.56 -1.02 0.14 116.57 125.35 1wnj h LYS 129 Ca 0.40 0.01 -0.13 0.00 -1.06 0.00 0.00 60.65 59.88 1wnj h LYS 129 Cb 0.31 0.03 -0.01 0.00 -0.57 0.00 0.00 32.23 31.99 1wnj h LYS 129 CO -0.22 -0.08 -0.56 1.03 -2.06 0.00 0.00 179.45 177.56 1wnj h SER 130 N -0.12 0.14 -0.27 0.86 0.87 -1.34 0.07 113.55 113.76 1wnj h SER 130 Ca 0.10 -0.07 -0.02 0.00 -1.23 0.00 0.00 61.79 60.57 1wnj h SER 130 Cb 0.28 -0.04 -0.01 0.00 -0.44 0.00 0.00 62.40 62.19 1wnj h SER 130 CO -0.25 0.67 0.09 -0.08 -0.53 0.00 0.00 176.83 176.73 1wnj h GLU 131 N 0.10 0.41 -0.06 2.24 4.57 -0.38 0.26 114.58 121.71 1wnj h GLU 131 Ca -0.00 -0.09 -0.07 0.00 -1.18 0.00 0.00 59.36 58.02 1wnj h GLU 131 Cb 1.02 -0.06 -0.01 0.00 -0.16 0.00 0.00 28.75 29.54 1wnj h GLU 131 CO 0.08 0.47 -0.28 -0.07 -1.18 0.00 0.00 179.01 178.04 1wnj h LEU 132 N 0.27 0.11 -0.05 1.64 3.38 -0.53 -0.20 115.31 119.92 1wnj h LEU 132 Ca 0.09 -0.03 -0.01 0.00 0.09 0.00 0.00 57.88 58.02 1wnj h LEU 132 Cb 0.23 -0.03 -0.00 0.00 0.09 0.00 0.00 40.66 40.95 1wnj h LEU 132 CO -0.00 0.39 0.00 0.11 0.09 0.00 0.00 178.44 179.03 1wnj h LYS 133 N 0.10 0.09 -0.59 1.13 1.57 -0.47 -2.28 116.57 116.13 1wnj h LYS 133 Ca 0.01 -0.03 0.06 0.00 -1.87 0.00 0.00 60.65 58.82 1wnj h LYS 133 Cb 0.55 -0.01 -0.05 0.00 0.08 0.00 0.00 32.23 32.80 1wnj h LYS 133 CO 0.04 0.36 0.30 0.87 -0.57 0.00 0.00 179.45 180.45 1wnj h LYS 134 N -0.19 0.54 0.00 3.15 1.57 -0.58 -0.32 116.57 120.74 1wnj h LYS 134 Ca 0.02 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.76 1wnj h LYS 134 Cb 0.32 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.51 1wnj h LYS 134 CO 0.00 0.36 0.00 0.00 -0.57 0.00 0.00 179.45 179.24 1wnj n ALA 135 N -2.36 2.00 -2.00 3.86 0.00 -0.12 -4.64 120.51 117.25 1wnj n ALA 135 Ca 0.07 -0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1wnj n ALA 135 Cb 0.17 -1.19 0.00 0.00 0.00 0.00 0.00 19.45 18.44 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 -0.13 1.73 0.00 0.00 0.00 -0.24 -5.02 105.19 101.54 1wnj n GLY 136 Ca 0.09 -0.10 0.00 0.00 0.00 0.00 0.00 46.02 46.01 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 0.00 -0.18 3.07 -0.02 0.00 -0.56 -5.00 105.19 102.50 1wnj n GLY 137 Ca 0.00 -1.82 -0.08 0.00 0.00 0.00 0.00 46.02 44.13 1wnj n GLY 137 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wnj n ALA 138 N 0.07 -1.41 -3.19 4.61 0.00 -1.26 -4.94 120.51 114.39 1wnj n ALA 138 Ca 0.00 -1.05 -0.25 0.00 0.00 0.00 0.00 53.44 52.14 1wnj n ALA 138 Cb 0.00 0.84 -0.06 0.00 0.00 0.00 0.00 19.45 20.23 1wnj n ALA 138 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 1wnj n ASN 139 N -1.45 2.82 -3.54 0.00 5.15 -1.26 -5.00 115.26 111.98 1wnj n ASN 139 Ca -0.07 -3.31 -0.17 0.00 -0.60 0.00 0.00 54.58 50.43 1wnj n ASN 139 Cb 0.49 -0.62 -0.13 0.00 -0.53 0.00 0.00 39.78 38.98 1wnj n ASN 139 CO 0.00 0.00 0.00 -0.31 1.40 0.00 0.00 177.26 178.35 1wnj s TYR 140 N -2.54 -0.29 0.24 1.20 2.02 -1.26 -5.13 117.35 111.58 1wnj s TYR 140 Ca 0.42 0.39 -0.06 0.00 -0.37 0.00 0.00 57.07 57.45 1wnj s TYR 140 Cb 0.23 -0.30 -0.02 0.00 -0.40 0.00 0.00 41.96 41.47 1wnj s TYR 140 CO -0.08 -0.53 0.32 0.34 -1.57 0.00 0.00 175.55 174.03 1wnj s ASP 141 N 2.34 0.16 -0.12 2.29 -1.08 -1.26 -5.09 116.67 113.92 1wnj s ASP 141 Ca 0.06 -1.21 -0.09 0.00 -0.52 0.00 0.00 52.55 50.79 1wnj s ASP 141 Cb -0.15 0.50 0.04 0.00 -1.46 0.00 0.00 42.92 41.85 1wnj s ASP 141 CO -0.11 -1.02 0.30 0.00 0.52 0.00 0.00 175.17 174.86 1wnj s ALA 142 N -3.97 -0.73 -0.41 3.66 0.00 -1.26 -5.02 121.76 114.03 1wnj s ALA 142 Ca 0.31 0.97 0.01 0.00 0.00 0.00 0.00 51.96 53.25 1wnj s ALA 142 Cb 0.03 -0.58 0.12 0.00 0.00 0.00 0.00 23.12 22.69 1wnj s ALA 142 CO 0.12 -0.17 0.97 1.04 0.00 0.00 0.00 175.76 177.71 1wnj n GLN 143 N 3.42 1.40 -1.13 0.00 6.02 -1.26 -4.64 117.38 121.18 1wnj n GLN 143 Ca -0.17 -0.51 0.00 0.00 -0.01 0.00 0.00 57.00 56.31 1wnj n GLN 143 Cb 0.56 -1.38 0.00 0.00 1.02 0.00 0.00 30.24 30.45 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 0.18 -0.45 -0.35 5.09 -1.04 -1.26 -5.40 114.28 111.05 1wnj n THR 144 Ca 0.08 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.09 1wnj n THR 144 Cb 0.57 -1.92 0.00 0.00 -1.82 0.00 0.00 70.33 67.17 1wnj n THR 144 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81