#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 0.00 -1.96 -0.61 -5.35 -1.24 -4.97 119.36 105.23 1wnj n ILE 2 Ca 0.00 -2.10 -0.41 0.00 -0.27 0.00 0.00 62.75 59.97 1wnj n ILE 2 Cb 0.00 0.88 -0.02 0.00 -1.74 0.00 0.00 39.64 38.76 1wnj n ILE 2 CO 0.00 0.00 0.00 -0.13 -1.76 0.00 0.00 176.55 174.66 1wnj s ARG 3 N -3.29 4.24 0.22 6.28 0.52 -1.26 -4.94 118.95 120.72 1wnj s ARG 3 Ca 0.25 2.36 -0.18 0.00 -0.52 0.00 0.00 55.73 57.64 1wnj s ARG 3 Cb 0.01 -3.08 0.03 0.00 0.52 0.00 0.00 34.95 32.43 1wnj s ARG 3 CO 0.18 -0.44 0.57 0.00 0.02 0.00 0.00 175.30 175.62 1wnj s MET 4 N -0.69 1.48 -0.33 3.54 0.23 -1.26 -5.06 119.30 117.21 1wnj s MET 4 Ca 0.58 -0.91 0.10 0.00 -1.03 0.00 0.00 55.69 54.43 1wnj s MET 4 Cb -0.43 0.54 0.46 0.00 -1.53 0.00 0.00 34.83 33.87 1wnj s MET 4 CO 0.47 -0.64 1.13 0.00 -2.03 0.00 0.00 175.02 173.94 1wnj n ALA 5 N -0.37 4.46 -1.99 3.16 0.00 -1.26 -5.04 120.51 119.47 1wnj n ALA 5 Ca -0.08 -3.70 -0.20 0.00 0.00 0.00 0.00 53.44 49.46 1wnj n ALA 5 Cb 0.62 -0.54 0.03 0.00 0.00 0.00 0.00 19.45 19.56 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 -4.58 2.71 0.03 0.00 2.01 -1.26 -5.09 115.64 109.47 1wnj s THR 6 Ca 0.44 -0.81 0.01 0.00 0.31 0.00 0.00 61.69 61.63 1wnj s THR 6 Cb 0.40 -2.90 -0.00 0.00 0.01 0.00 0.00 72.50 70.01 1wnj s THR 6 CO -0.04 0.00 0.03 1.17 -0.69 0.00 0.00 174.62 175.09 1wnj n LYS 7 N -2.18 0.15 -3.99 4.92 4.81 -0.55 -5.03 118.16 116.28 1wnj n LYS 7 Ca 0.09 -0.33 -0.09 0.00 -0.87 0.00 0.00 58.31 57.11 1wnj n LYS 7 Cb 0.60 0.26 -0.11 0.00 0.02 0.00 0.00 35.03 35.80 1wnj n LYS 7 CO 0.00 0.00 0.00 0.96 1.17 0.00 0.00 177.40 179.53 1wnj s ILE 8 N -2.08 0.12 -1.16 3.15 -0.00 -1.26 -3.02 121.20 116.95 1wnj s ILE 8 Ca 0.04 -1.02 -0.11 0.00 -0.00 0.00 0.00 60.65 59.56 1wnj s ILE 8 Cb 0.00 -0.44 0.23 0.00 -0.00 0.00 0.00 42.46 42.26 1wnj s ILE 8 CO 0.03 -0.56 1.30 -0.67 -0.00 0.00 0.00 174.94 175.03 1wnj n ASP 9 N 1.39 5.44 0.02 4.36 -0.08 -0.51 -4.85 116.55 122.32 1wnj n ASP 9 Ca -0.23 -3.04 0.08 0.00 -1.51 0.00 0.00 54.79 50.09 1wnj n ASP 9 Cb 0.56 -1.45 0.50 0.00 2.34 0.00 0.00 41.12 43.06 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 6.73 0.38 0.14 -0.67 2.10 -1.97 -0.60 116.57 122.67 1wnj h LYS 10 Ca 0.25 -0.02 -0.01 0.00 -2.00 0.00 0.00 60.65 58.87 1wnj h LYS 10 Cb 0.85 -0.09 0.00 0.00 -0.90 0.00 0.00 32.23 32.09 1wnj h LYS 10 CO 1.15 0.25 -0.07 0.93 -2.00 0.00 0.00 179.45 179.72 1wnj h GLU 11 N 0.39 -0.18 -0.53 0.07 5.08 -1.98 0.31 114.58 117.75 1wnj h GLU 11 Ca 0.17 0.01 -0.00 0.00 -1.00 0.00 0.00 59.36 58.54 1wnj h GLU 11 Cb 0.18 0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.45 1wnj h GLU 11 CO -0.04 0.26 0.31 0.00 -1.00 0.00 0.00 179.01 178.55 1wnj h ALA 12 N -0.30 1.55 0.01 3.43 0.00 -1.95 -0.63 119.26 121.38 1wnj h ALA 12 Ca -0.02 -0.07 -0.20 0.00 0.00 0.00 0.00 54.91 54.62 1wnj h ALA 12 Cb 0.53 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 1wnj h ALA 12 CO 0.03 0.39 -0.91 0.00 0.00 0.00 0.00 179.25 178.76 1wnj h ARG 14 N 0.08 0.99 0.41 0.00 1.12 0.11 -1.07 114.38 116.02 1wnj h ARG 14 Ca -0.04 -0.06 -0.01 0.00 -1.11 0.00 0.00 59.98 58.76 1wnj h ARG 14 Cb 1.55 -0.22 -0.02 0.00 -0.01 0.00 0.00 29.97 31.27 1wnj h ARG 14 CO 0.13 0.66 -0.43 0.00 -3.11 0.00 0.00 179.97 177.22 1wnj h ALA 15 N 1.52 -1.09 -0.19 2.80 0.00 -1.33 0.33 119.26 121.30 1wnj h ALA 15 Ca 0.33 -0.16 -0.10 0.00 0.00 0.00 0.00 54.91 54.98 1wnj h ALA 15 Cb 0.04 0.68 -0.01 0.00 0.00 0.00 0.00 17.79 18.49 1wnj h ALA 15 CO -0.10 -1.12 -0.33 0.00 0.00 0.00 0.00 179.25 177.71 1wnj h ALA 16 N -1.01 1.09 -0.88 0.00 0.00 -1.65 -1.73 119.26 115.08 1wnj h ALA 16 Ca -0.05 -0.38 0.02 0.00 0.00 0.00 0.00 54.91 54.51 1wnj h ALA 16 Cb 0.74 -0.11 -0.05 0.00 0.00 0.00 0.00 17.79 18.38 1wnj h ALA 16 CO -0.07 0.57 0.58 -0.92 0.00 0.00 0.00 179.25 179.41 1wnj h TYR 17 N 0.33 1.08 -0.31 0.00 5.03 -0.91 -1.01 116.97 121.18 1wnj h TYR 17 Ca 0.04 0.03 -0.05 0.00 2.58 0.00 0.00 58.73 61.33 1wnj h TYR 17 Cb 0.75 -0.36 -0.01 0.00 1.55 0.00 0.00 36.73 38.65 1wnj h TYR 17 CO 0.02 0.65 0.01 -0.97 -1.32 0.00 0.00 178.16 176.55 1wnj h ASN 18 N 1.14 0.53 0.30 -2.11 -1.24 0.54 -0.90 115.58 113.83 1wnj h ASN 18 Ca 0.34 -0.30 0.00 0.00 0.71 0.00 0.00 56.30 57.05 1wnj h ASN 18 Cb -0.05 -0.14 -0.03 0.00 0.73 0.00 0.00 38.32 38.83 1wnj h ASN 18 CO -0.09 0.70 -0.40 -0.07 -1.29 0.00 0.00 177.43 176.28 1wnj h LEU 19 N 0.34 -1.14 -2.45 0.34 -0.00 -1.01 0.25 115.31 111.65 1wnj h LEU 19 Ca 0.09 0.11 -0.00 0.00 -0.00 0.00 0.00 57.88 58.07 1wnj h LEU 19 Cb 0.42 0.40 -0.00 0.00 -0.00 0.00 0.00 40.66 41.48 1wnj h LEU 19 CO 0.01 -0.53 -0.02 0.58 -0.00 0.00 0.00 178.44 178.49 1wnj h VAL 20 N -0.76 0.42 0.11 1.22 2.07 -1.11 -2.01 116.25 116.20 1wnj h VAL 20 Ca -0.01 -0.11 -0.20 0.00 0.82 0.00 0.00 66.70 67.20 1wnj h VAL 20 Cb 0.71 1.07 0.01 0.00 -1.52 0.00 0.00 31.29 31.56 1wnj h VAL 20 CO -0.13 0.02 -0.94 -0.09 0.02 0.00 0.00 177.57 176.45 1wnj h ARG 21 N 0.00 0.24 -6.27 1.57 1.12 -0.60 -3.42 114.38 107.02 1wnj h ARG 21 Ca -0.00 -0.41 -0.66 0.00 -1.11 0.00 0.00 59.98 57.79 1wnj h ARG 21 Cb 0.07 0.15 0.03 0.00 -0.01 0.00 0.00 29.97 30.21 1wnj h ARG 21 CO 0.00 1.20 0.88 -3.47 -3.11 0.00 0.00 179.97 175.47 1wnj n ASP 22 N -4.12 2.73 0.00 -3.80 2.03 0.84 -4.87 116.55 109.36 1wnj n ASP 22 Ca -0.18 1.05 0.09 0.00 0.52 0.00 0.00 54.79 56.28 1wnj n ASP 22 Cb 0.81 -1.27 0.42 0.00 -0.72 0.00 0.00 41.12 40.36 1wnj n ASP 22 CO 0.00 0.00 0.00 0.47 -1.92 0.00 0.00 177.20 175.75 1wnj n ASP 23 N 5.02 0.00 -0.18 1.67 8.00 -1.26 -2.04 116.55 127.75 1wnj n ASP 23 Ca 0.22 0.49 0.10 0.00 0.71 0.00 0.00 54.79 56.31 1wnj n ASP 23 Cb 0.22 -0.49 -0.08 0.00 -0.02 0.00 0.00 41.12 40.75 1wnj n ASP 23 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1wnj n GLY 24 N 0.51 -0.59 3.77 0.44 0.00 -1.26 -5.01 105.19 103.04 1wnj n GLY 24 Ca 0.05 -0.60 -0.36 0.00 0.00 0.00 0.00 46.02 45.10 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 -2.76 5.82 -0.03 1.61 0.15 -0.87 -4.96 113.70 112.67 1wnj s SER 25 Ca 0.12 2.31 -0.02 0.00 0.70 0.00 0.00 55.95 59.06 1wnj s SER 25 Cb 0.16 -2.60 -0.27 0.00 -1.71 0.00 0.00 66.02 61.61 1wnj s SER 25 CO 0.74 -1.16 0.74 0.00 1.20 0.00 0.00 173.24 174.76 1wnj h ALA 26 N 1.57 0.36 -2.36 5.45 0.00 -1.89 -3.45 119.26 118.94 1wnj h ALA 26 Ca -0.50 -1.21 -0.54 0.00 0.00 0.00 0.00 54.91 52.66 1wnj h ALA 26 Cb 1.26 0.39 -0.00 0.00 0.00 0.00 0.00 17.79 19.44 1wnj h ALA 26 CO 0.58 1.22 0.92 0.08 0.00 0.00 0.00 179.25 182.05 1wnj s VAL 27 N -2.60 3.57 -0.02 0.00 1.01 -1.26 -4.13 120.40 116.96 1wnj s VAL 27 Ca -0.11 0.91 0.04 0.00 0.00 0.00 0.00 61.98 62.82 1wnj s VAL 27 Cb 0.07 -3.59 -0.06 0.00 0.00 0.00 0.00 36.38 32.80 1wnj s VAL 27 CO 0.83 -0.02 0.06 2.30 0.00 0.00 0.00 175.10 178.27 1wnj n ILE 28 N 4.87 0.13 -4.99 2.22 -6.64 0.01 -4.13 119.36 110.82 1wnj n ILE 28 Ca 0.15 -0.13 -0.29 0.00 -1.77 0.00 0.00 62.75 60.70 1wnj n ILE 28 Cb 0.43 -0.18 -0.15 0.00 -1.44 0.00 0.00 39.64 38.30 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 -2.22 2.15 0.08 4.28 1.48 -0.72 -1.40 118.94 122.59 1wnj s TRP 29 Ca -0.02 -0.40 0.00 0.00 -1.06 0.00 0.00 56.10 54.62 1wnj s TRP 29 Cb 0.02 -1.33 -0.04 0.00 -1.16 0.00 0.00 33.47 30.96 1wnj s TRP 29 CO 0.18 0.05 -0.04 0.08 -4.06 0.00 0.00 176.95 173.15 1wnj s VAL 30 N -0.69 0.44 0.17 -0.66 1.01 0.08 -1.45 120.40 119.30 1wnj s VAL 30 Ca 0.10 -1.87 0.08 0.00 0.00 0.00 0.00 61.98 60.28 1wnj s VAL 30 Cb -0.09 -1.62 -0.04 0.00 0.00 0.00 0.00 36.38 34.63 1wnj s VAL 30 CO 0.01 -0.92 -0.16 0.42 0.00 0.00 0.00 175.10 174.45 1wnj s THR 31 N -3.78 1.66 -0.06 3.92 -4.23 0.10 -0.92 115.64 112.33 1wnj s THR 31 Ca 0.10 -1.98 0.02 0.00 -1.18 0.00 0.00 61.69 58.65 1wnj s THR 31 Cb 0.07 -1.84 0.01 0.00 1.34 0.00 0.00 72.50 72.08 1wnj s THR 31 CO -0.07 -0.45 -0.11 -0.36 -0.54 0.00 0.00 174.62 173.09 1wnj s PHE 32 N -2.43 1.30 0.52 3.99 0.08 -0.10 -0.75 117.98 120.60 1wnj s PHE 32 Ca 0.16 -0.45 0.08 0.00 0.12 0.00 0.00 56.93 56.85 1wnj s PHE 32 Cb -0.04 -0.97 0.05 0.00 -0.57 0.00 0.00 43.02 41.49 1wnj s PHE 32 CO 0.06 -0.24 0.59 0.15 -0.10 0.00 0.00 175.22 175.68 1wnj s LYS 33 N 0.61 2.40 -0.02 0.44 -0.14 0.41 -3.06 119.74 120.38 1wnj s LYS 33 Ca -0.12 -1.68 0.06 0.00 -1.36 0.00 0.00 55.97 52.87 1wnj s LYS 33 Cb -0.15 -2.47 -0.02 0.00 -1.68 0.00 0.00 37.83 33.52 1wnj s LYS 33 CO 0.03 -0.61 -0.21 0.71 -0.76 0.00 0.00 175.35 174.51 1wnj s TYR 34 N -2.62 1.88 -0.08 3.18 1.51 -1.26 -0.80 117.35 119.15 1wnj s TYR 34 Ca 0.51 -0.36 0.00 0.00 -1.01 0.00 0.00 57.07 56.21 1wnj s TYR 34 Cb -0.05 -1.21 0.02 0.00 -0.11 0.00 0.00 41.96 40.61 1wnj s TYR 34 CO 0.32 -0.04 -0.06 0.34 -1.11 0.00 0.00 175.55 174.99 1wnj s ASP 35 N -0.47 1.77 0.40 2.29 2.15 -0.09 -4.91 116.67 117.80 1wnj s ASP 35 Ca 0.08 -0.22 0.00 0.00 0.43 0.00 0.00 52.55 52.83 1wnj s ASP 35 Cb -0.08 -0.68 0.00 0.00 -0.30 0.00 0.00 42.92 41.85 1wnj s ASP 35 CO -0.01 -0.10 0.00 0.61 -0.17 0.00 0.00 175.17 175.50 1wnj n GLY 36 N 4.65 0.62 2.15 2.66 0.00 -1.26 -0.67 105.19 113.34 1wnj n GLY 36 Ca -0.15 0.76 -0.25 0.00 0.00 0.00 0.00 46.02 46.39 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 5.01 4.83 -3.68 1.61 3.41 -1.26 -5.05 113.62 118.48 1wnj n SER 37 Ca 0.00 -3.72 -0.10 0.00 -0.26 0.00 0.00 58.87 54.78 1wnj n SER 37 Cb 0.00 -0.37 -0.05 0.00 -0.26 0.00 0.00 64.21 63.53 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 -4.84 0.07 -0.01 6.66 -1.32 0.16 -1.48 115.64 114.87 1wnj s THR 38 Ca 0.50 -0.70 -0.18 0.00 -1.21 0.00 0.00 61.69 60.10 1wnj s THR 38 Cb 0.41 -1.26 -0.05 0.00 -1.51 0.00 0.00 72.50 70.09 1wnj s THR 38 CO -0.02 -0.33 0.51 -0.63 -2.21 0.00 0.00 174.62 171.94 1wnj s ILE 39 N -3.82 4.96 0.20 5.08 -1.09 -1.17 -0.92 121.20 124.44 1wnj s ILE 39 Ca 0.04 1.07 0.04 0.00 -2.23 0.00 0.00 60.65 59.57 1wnj s ILE 39 Cb 0.02 -3.84 -0.05 0.00 -1.58 0.00 0.00 42.46 37.01 1wnj s ILE 39 CO -0.10 0.47 -0.04 0.68 -1.23 0.00 0.00 174.94 174.72 1wnj s VAL 40 N -0.45 1.05 0.88 2.92 -7.23 0.02 -1.43 120.40 116.16 1wnj s VAL 40 Ca 0.27 -2.04 -0.11 0.00 -1.81 0.00 0.00 61.98 58.29 1wnj s VAL 40 Cb -0.17 -2.16 0.12 0.00 0.56 0.00 0.00 36.38 34.73 1wnj s VAL 40 CO 0.15 -0.48 1.09 -2.16 -0.31 0.00 0.00 175.10 173.39 1wnj s PRO 41 N -3.83 1.38 0.00 4.82 0.04 -1.26 -0.44 135.00 135.70 1wnj s PRO 41 Ca 0.24 0.84 0.00 0.00 0.04 0.00 0.00 61.00 62.12 1wnj s PRO 41 Cb 0.05 -1.82 0.00 0.00 0.04 0.00 0.00 34.50 32.77 1wnj s PRO 41 CO 0.05 -2.17 0.00 0.41 0.04 0.00 0.00 177.00 175.34 1wnj n GLY 42 N -1.18 5.36 3.73 0.56 0.00 0.07 -3.95 105.19 109.79 1wnj n GLY 42 Ca 0.07 -1.34 -0.31 0.00 0.00 0.00 0.00 46.02 44.45 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 2.92 1.77 0.03 1.61 0.41 -1.26 -4.72 118.70 119.46 1wnj s GLU 43 Ca 0.00 1.17 -0.15 0.00 -0.41 0.00 0.00 54.97 55.59 1wnj s GLU 43 Cb 0.00 -1.84 0.02 0.00 -1.78 0.00 0.00 34.13 30.53 1wnj s GLU 43 CO 0.00 -1.99 0.32 1.14 -0.49 0.00 0.00 175.26 174.24 1wnj s GLN 44 N -4.85 0.79 0.00 1.61 0.00 -1.26 -0.73 119.66 115.23 1wnj s GLN 44 Ca 0.63 -0.42 0.00 0.00 -0.00 0.00 0.00 55.36 55.57 1wnj s GLN 44 Cb -0.19 0.35 0.00 0.00 0.00 0.00 0.00 33.01 33.17 1wnj s GLN 44 CO 0.57 -0.25 0.00 0.41 0.00 0.00 0.00 175.29 176.02 1wnj n GLY 45 N 0.72 -1.35 0.00 2.60 0.00 -0.53 -5.00 105.19 101.63 1wnj n GLY 45 Ca -0.19 -0.96 0.02 0.00 0.00 0.00 0.00 46.02 44.89 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 0.00 2.16 -3.19 4.61 0.00 -1.26 -0.81 120.51 122.02 1wnj n ALA 46 Ca 0.00 -0.12 -0.35 0.00 0.00 0.00 0.00 53.44 52.97 1wnj n ALA 46 Cb 0.00 -0.15 -0.13 0.00 0.00 0.00 0.00 19.45 19.17 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 -2.32 3.56 0.00 0.00 2.56 -1.26 -4.80 118.70 116.44 1wnj s GLU 47 Ca -0.02 -0.54 0.29 0.00 0.00 0.00 0.00 54.97 54.70 1wnj s GLU 47 Cb 0.03 -3.08 1.28 0.00 2.00 0.00 0.00 34.13 34.36 1wnj s GLU 47 CO 0.20 -0.06 1.91 0.98 -0.56 0.00 0.00 175.26 177.73 1wnj n TYR 48 N 4.44 0.00 0.14 5.30 9.36 -1.26 -3.70 117.16 131.44 1wnj n TYR 48 Ca -0.17 0.00 0.15 0.00 3.32 0.00 0.00 57.90 61.19 1wnj n TYR 48 Cb 0.52 -0.29 0.69 0.00 -0.63 0.00 0.00 39.34 39.63 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 0.19 0.00 -0.05 2.98 4.15 -2.03 -1.14 115.11 119.21 1wnj h GLN 49 Ca 0.00 0.00 -0.21 0.00 0.77 0.00 0.00 58.65 59.21 1wnj h GLN 49 Cb 0.37 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.06 1wnj h GLN 49 CO 0.00 0.00 -0.84 0.45 -1.93 0.00 0.00 178.83 176.51 1wnj h HIS 50 N 0.00 0.67 -0.93 3.99 3.86 -2.02 -3.31 115.15 117.41 1wnj h HIS 50 Ca 0.12 -0.33 0.07 0.00 -1.16 0.00 0.00 60.37 59.08 1wnj h HIS 50 Cb 0.50 -0.09 -0.07 0.00 1.06 0.00 0.00 27.41 28.81 1wnj h HIS 50 CO 0.00 1.12 0.58 0.35 0.86 0.00 0.00 177.93 180.84 1wnj h PHE 51 N 0.30 1.07 -0.69 2.45 3.04 -1.44 0.26 116.94 121.92 1wnj h PHE 51 Ca -0.06 0.03 0.08 0.00 3.98 0.00 0.00 57.97 62.00 1wnj h PHE 51 Cb 1.45 -0.35 -0.06 0.00 2.56 0.00 0.00 35.95 39.55 1wnj h PHE 51 CO 0.06 0.53 0.36 0.82 -2.02 0.00 0.00 178.31 178.06 1wnj h ILE 52 N 1.04 0.90 0.00 1.41 1.08 -1.63 -1.80 117.51 118.50 1wnj h ILE 52 Ca 0.41 -0.22 -0.20 0.00 -0.39 0.00 0.00 64.86 64.47 1wnj h ILE 52 Cb 0.22 0.21 -0.03 0.00 -3.07 0.00 0.00 36.82 34.15 1wnj h ILE 52 CO -0.19 0.12 -1.19 1.56 -0.69 0.00 0.00 178.15 177.76 1wnj h GLN 53 N 0.64 0.00 0.00 2.37 4.20 -1.51 -3.31 115.11 117.50 1wnj h GLN 53 Ca 0.33 0.00 -0.03 0.00 0.06 0.00 0.00 58.65 59.01 1wnj h GLN 53 Cb 0.29 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.06 1wnj h GLN 53 CO -0.23 0.57 -0.13 1.96 -0.67 0.00 0.00 178.83 180.33 1wnj h GLN 54 N 0.00 0.00 -6.36 1.46 4.20 -0.17 -3.42 115.11 110.82 1wnj h GLN 54 Ca -0.12 0.00 -0.53 0.00 0.06 0.00 0.00 58.65 58.06 1wnj h GLN 54 Cb 1.70 0.00 0.02 0.00 0.30 0.00 0.00 27.48 29.50 1wnj h GLN 54 CO 0.08 0.13 1.21 0.00 -0.67 0.00 0.00 178.83 179.58 1wnj s THR 56 N 4.28 4.79 0.00 0.00 -4.23 -1.26 -5.04 115.64 114.18 1wnj s THR 56 Ca 0.87 0.57 0.00 0.00 -1.18 0.00 0.00 61.69 61.95 1wnj s THR 56 Cb -0.42 -3.84 0.00 0.00 1.34 0.00 0.00 72.50 69.58 1wnj s THR 56 CO 0.40 -0.91 0.81 -0.90 -0.54 0.00 0.00 174.62 173.49 1wnj n ASP 57 N -2.27 0.00 -0.08 3.99 5.68 -1.26 -4.48 116.55 118.12 1wnj n ASP 57 Ca 0.03 0.81 -0.11 0.00 -0.50 0.00 0.00 54.79 55.03 1wnj n ASP 57 Cb 0.54 -0.31 -0.09 0.00 -1.14 0.00 0.00 41.12 40.12 1wnj n ASP 57 CO 0.00 0.00 0.00 -0.67 -1.33 0.00 0.00 177.20 175.20 1wnj n ASP 58 N -1.82 2.18 -4.68 -1.12 -0.08 -1.26 -4.70 116.55 105.07 1wnj n ASP 58 Ca 0.00 -0.06 -0.31 0.00 -1.51 0.00 0.00 54.79 52.90 1wnj n ASP 58 Cb 0.00 0.11 0.16 0.00 2.34 0.00 0.00 41.12 43.73 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 -2.36 2.11 0.09 5.18 -7.23 -1.26 -3.87 120.40 113.05 1wnj s VAL 59 Ca -0.19 0.04 0.03 0.00 -1.81 0.00 0.00 61.98 60.04 1wnj s VAL 59 Cb 0.06 -2.09 -0.04 0.00 0.56 0.00 0.00 36.38 34.87 1wnj s VAL 59 CO 0.48 -0.05 0.13 0.00 -0.31 0.00 0.00 175.10 175.36 1wnj s ARG 60 N -4.64 3.06 0.22 4.82 3.03 -1.26 -4.19 118.95 119.98 1wnj s ARG 60 Ca 0.67 -0.65 -0.12 0.00 2.03 0.00 0.00 55.73 57.66 1wnj s ARG 60 Cb -0.23 -2.81 -0.00 0.00 -1.03 0.00 0.00 34.95 30.88 1wnj s ARG 60 CO 0.58 0.56 0.42 -1.17 -1.13 0.00 0.00 175.30 174.55 1wnj s LEU 61 N -2.58 0.49 0.11 -1.89 2.96 -0.24 -5.00 118.68 112.53 1wnj s LEU 61 Ca 0.31 -0.88 0.05 0.00 -0.22 0.00 0.00 54.13 53.39 1wnj s LEU 61 Cb -0.12 1.60 -0.04 0.00 0.50 0.00 0.00 46.19 48.13 1wnj s LEU 61 CO 0.24 -1.05 -0.12 -0.36 -1.32 0.00 0.00 176.35 173.75 1wnj s PHE 62 N -3.99 1.19 0.20 5.38 0.40 -1.17 -0.37 117.98 119.61 1wnj s PHE 62 Ca 0.20 -0.61 -0.09 0.00 -0.60 0.00 0.00 56.93 55.84 1wnj s PHE 62 Cb 0.01 -0.64 -0.01 0.00 0.51 0.00 0.00 43.02 42.88 1wnj s PHE 62 CO 0.05 0.06 0.31 0.00 0.70 0.00 0.00 175.22 176.34 1wnj s ALA 63 N -2.30 0.15 -0.05 5.36 0.00 0.55 -0.92 121.76 124.55 1wnj s ALA 63 Ca 0.07 -1.04 -0.02 0.00 0.00 0.00 0.00 51.96 50.97 1wnj s ALA 63 Cb -0.04 1.02 0.03 0.00 0.00 0.00 0.00 23.12 24.14 1wnj s ALA 63 CO 0.01 -0.70 0.08 0.12 0.00 0.00 0.00 175.76 175.28 1wnj s PHE 64 N -4.02 -0.02 -0.03 0.00 5.36 -0.09 -0.66 117.98 118.51 1wnj s PHE 64 Ca 0.23 0.33 0.01 0.00 -0.96 0.00 0.00 56.93 56.54 1wnj s PHE 64 Cb 0.03 -0.34 0.02 0.00 -0.34 0.00 0.00 43.02 42.39 1wnj s PHE 64 CO 0.05 -0.18 -0.02 0.08 -1.46 0.00 0.00 175.22 173.68 1wnj s VAL 65 N 1.85 0.35 -0.35 3.12 1.01 -0.87 -0.74 120.40 124.78 1wnj s VAL 65 Ca -0.00 -0.04 -0.29 0.00 0.00 0.00 0.00 61.98 61.65 1wnj s VAL 65 Cb -0.12 -0.40 0.01 0.00 0.00 0.00 0.00 36.38 35.87 1wnj s VAL 65 CO -0.04 0.18 1.20 -0.60 0.00 0.00 0.00 175.10 175.84 1wnj s ARG 66 N 0.85 3.90 0.42 2.72 3.00 -0.49 -1.39 118.95 127.97 1wnj s ARG 66 Ca -0.10 1.03 0.07 0.00 -1.00 0.00 0.00 55.73 55.73 1wnj s ARG 66 Cb -0.13 -3.85 -0.07 0.00 0.00 0.00 0.00 34.95 30.91 1wnj s ARG 66 CO -0.01 -1.13 0.06 0.12 0.00 0.00 0.00 175.30 174.34 1wnj s PHE 67 N 4.22 2.48 -0.10 5.12 5.36 -0.31 -4.95 117.98 129.80 1wnj s PHE 67 Ca 0.51 -0.67 -0.02 0.00 -0.96 0.00 0.00 56.93 55.79 1wnj s PHE 67 Cb -0.13 -1.82 0.04 0.00 -0.34 0.00 0.00 43.02 40.77 1wnj s PHE 67 CO 0.23 0.35 0.03 0.99 -1.46 0.00 0.00 175.22 175.35 1wnj s THR 68 N -2.69 0.30 0.01 0.12 2.01 -1.26 -1.20 115.64 112.93 1wnj s THR 68 Ca 0.34 -0.02 -0.17 0.00 0.31 0.00 0.00 61.69 62.15 1wnj s THR 68 Cb 0.08 -0.60 0.03 0.00 0.01 0.00 0.00 72.50 72.02 1wnj s THR 68 CO 0.18 0.09 0.38 -0.89 -0.69 0.00 0.00 174.62 173.69 1wnj s THR 69 N 1.99 0.06 0.00 -0.82 2.01 -1.26 -4.97 115.64 112.64 1wnj s THR 69 Ca 0.03 -0.46 0.00 0.00 0.31 0.00 0.00 61.69 61.57 1wnj s THR 69 Cb -0.14 -0.83 0.00 0.00 0.01 0.00 0.00 72.50 71.54 1wnj s THR 69 CO -0.06 -0.25 0.00 0.61 -0.69 0.00 0.00 174.62 174.23 1wnj n GLY 70 N 0.83 -1.02 2.93 4.40 0.00 -1.26 -4.70 105.19 106.37 1wnj n GLY 70 Ca -0.20 -1.65 -0.11 0.00 0.00 0.00 0.00 46.02 44.06 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 -3.05 0.21 0.33 1.61 1.01 -1.26 -4.78 116.67 110.74 1wnj s ASP 71 Ca 0.00 -0.23 0.00 0.00 0.71 0.00 0.00 52.55 53.04 1wnj s ASP 71 Cb 0.00 0.03 0.00 0.00 1.01 0.00 0.00 42.92 43.96 1wnj s ASP 71 CO 0.00 -0.11 0.42 0.00 0.21 0.00 0.00 175.17 175.69 1wnj n ALA 72 N 2.43 -0.11 0.81 5.23 0.00 -1.26 -4.88 120.51 122.73 1wnj n ALA 72 Ca -0.17 -1.60 0.08 0.00 0.00 0.00 0.00 53.44 51.75 1wnj n ALA 72 Cb 0.58 1.29 0.43 0.00 0.00 0.00 0.00 19.45 21.75 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 -0.56 0.25 -4.34 0.00 2.81 -1.26 -4.74 117.12 109.28 1wnj n MET 73 Ca 0.02 0.12 -0.17 0.00 -1.81 0.00 0.00 57.70 55.86 1wnj n MET 73 Cb 0.56 -1.50 -0.10 0.00 -0.71 0.00 0.00 33.22 31.47 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 -2.56 1.38 0.90 7.83 0.01 -1.26 -5.15 113.70 114.84 1wnj s SER 74 Ca 0.16 -1.39 -0.10 0.00 1.31 0.00 0.00 55.95 55.93 1wnj s SER 74 Cb 0.12 0.14 0.14 0.00 0.21 0.00 0.00 66.02 66.62 1wnj s SER 74 CO 0.26 -0.72 1.14 -0.54 0.41 0.00 0.00 173.24 173.79 1wnj s LYS 75 N -4.00 1.13 0.22 12.44 1.02 -1.26 -4.96 119.74 124.33 1wnj s LYS 75 Ca 0.37 1.50 0.10 0.00 0.02 0.00 0.00 55.97 57.97 1wnj s LYS 75 Cb 0.08 -1.74 -0.05 0.00 -0.52 0.00 0.00 37.83 35.60 1wnj s LYS 75 CO 0.14 -2.54 -0.18 1.03 -0.92 0.00 0.00 175.35 172.89 1wnj s ARG 76 N -4.68 1.46 -0.09 1.68 1.81 -1.26 -4.90 118.95 112.97 1wnj s ARG 76 Ca 0.66 -1.62 -0.07 0.00 -1.72 0.00 0.00 55.73 52.98 1wnj s ARG 76 Cb -0.22 -1.44 0.03 0.00 -0.45 0.00 0.00 34.95 32.87 1wnj s ARG 76 CO 0.58 0.27 0.22 0.45 -0.68 0.00 0.00 175.30 176.14 1wnj s SER 77 N -3.22 -0.23 -0.04 0.23 0.15 -1.26 -4.65 113.70 104.67 1wnj s SER 77 Ca 0.24 0.46 -0.01 0.00 0.70 0.00 0.00 55.95 57.33 1wnj s SER 77 Cb -0.04 0.43 0.03 0.00 -1.71 0.00 0.00 66.02 64.74 1wnj s SER 77 CO 0.10 -0.10 0.06 -0.54 1.20 0.00 0.00 173.24 173.96 1wnj s LYS 78 N 0.41 -0.05 0.12 5.44 1.02 -0.34 -4.91 119.74 121.43 1wnj s LYS 78 Ca -0.02 0.32 -0.20 0.00 0.02 0.00 0.00 55.97 56.09 1wnj s LYS 78 Cb -0.04 -0.39 -0.07 0.00 -0.52 0.00 0.00 37.83 36.81 1wnj s LYS 78 CO -0.02 -0.27 0.63 -0.06 -0.92 0.00 0.00 175.35 174.71 1wnj s PHE 79 N 1.76 3.78 -0.24 3.18 0.08 -1.26 -1.16 117.98 124.12 1wnj s PHE 79 Ca -0.01 1.34 0.00 0.00 0.12 0.00 0.00 56.93 58.38 1wnj s PHE 79 Cb -0.12 -2.55 0.03 0.00 -0.57 0.00 0.00 43.02 39.81 1wnj s PHE 79 CO -0.03 0.52 -0.10 0.00 -0.10 0.00 0.00 175.22 175.51 1wnj s ALA 80 N -1.21 2.59 -0.38 5.36 0.00 -0.48 -2.34 121.76 125.29 1wnj s ALA 80 Ca 0.33 -1.50 -0.26 0.00 0.00 0.00 0.00 51.96 50.54 1wnj s ALA 80 Cb -0.19 -1.56 0.02 0.00 0.00 0.00 0.00 23.12 21.38 1wnj s ALA 80 CO 0.21 -0.83 0.92 -1.17 0.00 0.00 0.00 175.76 174.89 1wnj s LEU 81 N 1.26 4.00 -0.05 0.00 1.98 -0.84 -2.04 118.68 122.99 1wnj s LEU 81 Ca -0.01 0.49 -0.01 0.00 -2.89 0.00 0.00 54.13 51.70 1wnj s LEU 81 Cb -0.17 -3.24 -0.04 0.00 0.66 0.00 0.00 46.19 43.40 1wnj s LEU 81 CO -0.06 -0.89 0.05 -0.63 -1.89 0.00 0.00 176.35 172.92 1wnj s ILE 82 N 3.52 4.58 -0.11 6.68 1.01 0.16 -0.70 121.20 136.34 1wnj s ILE 82 Ca 0.38 -0.30 0.01 0.00 0.00 0.00 0.00 60.65 60.73 1wnj s ILE 82 Cb -0.12 -3.01 0.02 0.00 0.01 0.00 0.00 42.46 39.36 1wnj s ILE 82 CO 0.20 0.48 -0.13 -0.89 0.00 0.00 0.00 174.94 174.60 1wnj s THR 83 N -1.04 1.38 -0.20 2.92 2.01 -0.08 -0.33 115.64 120.29 1wnj s THR 83 Ca 0.18 -0.55 -0.20 0.00 0.31 0.00 0.00 61.69 61.43 1wnj s THR 83 Cb -0.12 -1.30 -0.03 0.00 0.01 0.00 0.00 72.50 71.07 1wnj s THR 83 CO 0.08 0.42 0.58 0.86 -0.69 0.00 0.00 174.62 175.87 1wnj s TRP 84 N 1.21 3.37 -0.40 4.92 -0.11 0.50 -0.93 118.94 127.49 1wnj s TRP 84 Ca -0.02 0.85 0.02 0.00 1.22 0.00 0.00 56.10 58.17 1wnj s TRP 84 Cb -0.14 -2.75 0.15 0.00 -1.50 0.00 0.00 33.47 29.23 1wnj s TRP 84 CO -0.04 -0.16 0.27 0.42 -4.62 0.00 0.00 176.95 172.82 1wnj s ILE 85 N 1.85 0.51 0.50 5.86 -1.09 0.17 -1.08 121.20 127.92 1wnj s ILE 85 Ca 0.26 -2.27 -0.21 0.00 -2.23 0.00 0.00 60.65 56.21 1wnj s ILE 85 Cb -0.16 -1.37 -0.10 0.00 -1.58 0.00 0.00 42.46 39.26 1wnj s ILE 85 CO 0.10 -1.06 0.69 0.61 -1.23 0.00 0.00 174.94 174.04 1wnj n GLY 86 N 3.47 -1.08 0.35 6.18 0.00 -1.26 -3.98 105.19 108.86 1wnj n GLY 86 Ca 0.18 -0.04 0.17 0.00 0.00 0.00 0.00 46.02 46.34 1wnj n GLY 86 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1wnj h GLU 87 N 0.71 0.00 0.10 1.61 4.57 -1.76 -2.31 114.58 117.50 1wnj h GLU 87 Ca -0.44 0.00 -0.29 0.00 -1.18 0.00 0.00 59.36 57.45 1wnj h GLU 87 Cb 1.38 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.96 1wnj h GLU 87 CO 0.51 0.00 -1.42 -0.91 -1.18 0.00 0.00 179.01 176.01 1wnj h ASN 88 N 0.00 0.35 -3.54 1.04 2.35 -1.87 -3.45 115.58 110.46 1wnj h ASN 88 Ca 0.05 -0.44 -0.52 0.00 -0.55 0.00 0.00 56.30 54.84 1wnj h ASN 88 Cb 0.67 -0.11 0.03 0.00 0.05 0.00 0.00 38.32 38.95 1wnj h ASN 88 CO -0.00 1.36 0.60 0.54 -1.65 0.00 0.00 177.43 178.28 1wnj s VAL 89 N -2.63 3.29 0.31 2.81 0.11 -0.87 -5.01 120.40 118.41 1wnj s VAL 89 Ca -0.07 1.12 -0.01 0.00 -2.93 0.00 0.00 61.98 60.09 1wnj s VAL 89 Cb 0.07 -3.72 -0.01 0.00 -1.53 0.00 0.00 36.38 31.19 1wnj s VAL 89 CO 0.86 0.20 0.39 -0.55 -3.33 0.00 0.00 175.10 172.67 1wnj s SER 90 N 0.00 0.87 0.51 3.54 0.15 -1.26 -4.78 113.70 112.74 1wnj s SER 90 Ca 0.53 -1.47 0.00 0.00 0.70 0.00 0.00 55.95 55.71 1wnj s SER 90 Cb -0.35 0.60 0.00 0.00 -1.71 0.00 0.00 66.02 64.56 1wnj s SER 90 CO 0.40 -1.18 0.00 0.61 1.20 0.00 0.00 173.24 174.27 1wnj n GLY 91 N -0.52 -0.06 0.39 9.45 0.00 -1.26 -3.58 105.19 109.60 1wnj n GLY 91 Ca 0.02 -1.00 0.17 0.00 0.00 0.00 0.00 46.02 45.22 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 0.55 -1.14 0.99 6.46 -2.00 0.44 115.31 120.61 1wnj h LEU 92 Ca 0.00 0.06 -0.05 0.00 -0.12 0.00 0.00 57.88 57.77 1wnj h LEU 92 Cb 0.00 -0.04 -0.02 0.00 -0.73 0.00 0.00 40.66 39.87 1wnj h LEU 92 CO 0.00 0.21 0.07 1.56 -0.62 0.00 0.00 178.44 179.66 1wnj h GLN 93 N 0.54 0.67 0.00 1.25 7.50 -1.99 0.16 115.11 123.25 1wnj h GLN 93 Ca 0.52 -0.14 -0.01 0.00 0.50 0.00 0.00 58.65 59.52 1wnj h GLN 93 Cb 1.09 -0.10 0.00 0.00 0.05 0.00 0.00 27.48 28.52 1wnj h GLN 93 CO -0.25 0.64 -0.03 -0.09 -1.50 0.00 0.00 178.83 177.60 1wnj h ARG 94 N 0.65 0.02 -0.26 1.46 1.12 -1.09 -3.34 114.38 112.94 1wnj h ARG 94 Ca 0.14 -0.02 0.07 0.00 -1.11 0.00 0.00 59.98 59.07 1wnj h ARG 94 Cb 0.30 0.01 -0.01 0.00 -0.01 0.00 0.00 29.97 30.25 1wnj h ARG 94 CO 0.00 0.82 0.20 0.00 -3.11 0.00 0.00 179.97 177.88 1wnj h ALA 95 N 0.20 2.18 -1.04 2.80 0.00 -0.67 -2.07 119.26 120.65 1wnj h ALA 95 Ca -0.00 -0.01 0.27 0.00 0.00 0.00 0.00 54.91 55.16 1wnj h ALA 95 Cb 0.83 0.02 -0.11 0.00 0.00 0.00 0.00 17.79 18.53 1wnj h ALA 95 CO 0.01 -0.33 0.65 0.87 0.00 0.00 0.00 179.25 180.45 1wnj h LYS 96 N 0.00 0.44 -0.37 0.00 1.57 -0.80 0.25 116.57 117.65 1wnj h LYS 96 Ca 0.12 -0.03 0.05 0.00 -1.87 0.00 0.00 60.65 58.93 1wnj h LYS 96 Cb 0.51 -0.10 -0.02 0.00 0.08 0.00 0.00 32.23 32.70 1wnj h LYS 96 CO -0.00 0.29 0.25 1.15 -0.57 0.00 0.00 179.45 180.57 1wnj h THR 97 N 0.45 0.96 0.00 -0.16 2.02 -1.60 0.45 112.91 115.03 1wnj h THR 97 Ca 0.62 -0.10 -0.04 0.00 0.77 0.00 0.00 66.41 67.67 1wnj h THR 97 Cb 1.45 0.65 -0.01 0.00 -1.74 0.00 0.00 68.15 68.51 1wnj h THR 97 CO -0.37 0.05 -0.19 1.23 0.37 0.00 0.00 175.52 176.61 1wnj h GLY 98 N 0.28 0.00 0.00 2.16 0.00 -1.14 -0.42 103.07 103.96 1wnj h GLY 98 Ca 0.16 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.49 1wnj h GLY 98 CO -0.03 0.00 -1.38 2.41 0.00 0.00 0.00 176.54 177.53 1wnj n THR 99 N -3.73 0.00 -0.05 4.70 -1.04 0.13 -1.51 114.28 112.78 1wnj n THR 99 Ca -0.02 -0.29 -0.01 0.00 -2.04 0.00 0.00 64.05 61.70 1wnj n THR 99 Cb 0.30 0.43 -0.13 0.00 -1.82 0.00 0.00 70.33 69.10 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 -1.81 0.99 0.18 8.00 9.92 0.13 -4.27 116.55 129.68 1wnj n ASP 100 Ca -0.01 0.00 0.17 0.00 -0.53 0.00 0.00 54.79 54.42 1wnj n ASP 100 Cb 0.35 1.28 0.79 0.00 -0.64 0.00 0.00 41.12 42.89 1wnj n ASP 100 CO 0.00 0.00 0.00 0.11 0.13 0.00 0.00 177.20 177.44 1wnj h LYS 101 N 0.00 0.00 -0.72 -1.24 1.57 -1.29 0.80 116.57 115.69 1wnj h LYS 101 Ca -0.26 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.49 1wnj h LYS 101 Cb 1.51 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 33.78 1wnj h LYS 101 CO 0.01 0.00 0.33 0.00 -0.57 0.00 0.00 179.45 179.23 1wnj h THR 102 N 0.00 1.23 0.49 -0.16 1.03 -1.84 0.28 112.91 113.94 1wnj h THR 102 Ca 0.11 -0.67 -0.02 0.00 -0.01 0.00 0.00 66.41 65.81 1wnj h THR 102 Cb 0.53 0.33 0.00 0.00 -1.07 0.00 0.00 68.15 67.95 1wnj h THR 102 CO -0.00 0.28 -0.23 -0.07 -0.01 0.00 0.00 175.52 175.49 1wnj h LEU 103 N 1.02 -0.55 -1.91 0.00 3.38 -1.09 -1.04 115.31 115.11 1wnj h LEU 103 Ca 0.25 0.02 0.12 0.00 0.09 0.00 0.00 57.88 58.35 1wnj h LEU 103 Cb 0.12 0.14 -0.02 0.00 0.09 0.00 0.00 40.66 41.00 1wnj h LEU 103 CO -0.03 -0.21 0.33 1.62 0.09 0.00 0.00 178.44 180.24 1wnj h VAL 104 N -1.04 0.81 -0.71 1.22 3.04 -1.56 0.11 116.25 118.13 1wnj h VAL 104 Ca -0.07 -0.03 -0.05 0.00 -1.01 0.00 0.00 66.70 65.54 1wnj h VAL 104 Cb 0.50 0.71 -0.03 0.00 -2.01 0.00 0.00 31.29 30.46 1wnj h VAL 104 CO 0.11 0.02 0.24 0.50 -1.01 0.00 0.00 177.57 177.43 1wnj h LYS 105 N 0.09 1.08 -0.46 4.17 3.11 -0.62 0.11 116.57 124.05 1wnj h LYS 105 Ca 0.22 -0.21 0.13 0.00 -2.81 0.00 0.00 60.65 57.98 1wnj h LYS 105 Cb 0.75 -0.17 -0.02 0.00 -1.00 0.00 0.00 32.23 31.79 1wnj h LYS 105 CO -0.02 0.91 0.35 0.93 -2.81 0.00 0.00 179.45 178.81 1wnj h GLU 106 N 1.05 0.00 0.00 1.90 5.08 0.57 0.11 114.58 123.28 1wnj h GLU 106 Ca 0.23 0.00 -0.11 0.00 -1.00 0.00 0.00 59.36 58.48 1wnj h GLU 106 Cb 0.26 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.49 1wnj h GLU 106 CO -0.01 0.00 -0.67 0.28 -1.00 0.00 0.00 179.01 177.61 1wnj h VAL 107 N 0.00 0.96 0.00 3.13 2.07 -1.27 -3.40 116.25 117.74 1wnj h VAL 107 Ca 0.22 -1.95 0.00 0.00 0.82 0.00 0.00 66.70 65.79 1wnj h VAL 107 Cb 0.92 2.04 0.00 0.00 -1.52 0.00 0.00 31.29 32.73 1wnj h VAL 107 CO -0.00 0.32 0.00 0.52 0.02 0.00 0.00 177.57 178.43 1wnj n VAL 108 N -4.54 0.00 0.16 2.57 0.31 0.28 -4.53 118.33 112.58 1wnj n VAL 108 Ca -0.19 0.00 0.18 0.00 -0.01 0.00 0.00 64.34 64.32 1wnj n VAL 108 Cb 0.50 -0.24 0.79 0.00 -0.91 0.00 0.00 33.84 33.98 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 0.02 0.00 -3.16 5.55 4.20 -1.01 -2.54 115.11 118.17 1wnj h GLN 109 Ca 0.00 0.00 -0.72 0.00 0.06 0.00 0.00 58.65 57.99 1wnj h GLN 109 Cb 0.23 0.00 -0.06 0.00 0.30 0.00 0.00 27.48 27.95 1wnj h GLN 109 CO 0.00 0.00 2.96 -1.71 -0.67 0.00 0.00 178.83 179.41 1wnj n ASN 110 N -3.86 6.99 -3.76 1.46 5.15 -1.26 -4.86 115.26 115.12 1wnj n ASN 110 Ca 0.04 -2.89 -0.19 0.00 -0.60 0.00 0.00 54.58 50.93 1wnj n ASN 110 Cb 0.42 -1.50 -0.09 0.00 -0.53 0.00 0.00 39.78 38.08 1wnj n ASN 110 CO 0.00 0.00 0.00 0.72 1.40 0.00 0.00 177.26 179.38 1wnj s PHE 111 N 1.02 1.63 -0.04 1.20 -0.71 -0.96 -4.78 117.98 115.35 1wnj s PHE 111 Ca 0.55 -1.49 -0.05 0.00 -1.04 0.00 0.00 56.93 54.91 1wnj s PHE 111 Cb 0.16 -0.79 -0.02 0.00 -1.21 0.00 0.00 43.02 41.16 1wnj s PHE 111 CO -0.06 -0.66 -0.09 0.00 -1.34 0.00 0.00 175.22 173.06 1wnj n ALA 112 N -0.60 1.11 -2.90 1.99 0.00 -0.99 -4.86 120.51 114.26 1wnj n ALA 112 Ca 0.03 -0.32 -0.13 0.00 0.00 0.00 0.00 53.44 53.02 1wnj n ALA 112 Cb 0.64 0.03 -0.05 0.00 0.00 0.00 0.00 19.45 20.08 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 -1.59 1.79 0.42 0.00 3.01 -1.21 -5.04 119.74 117.11 1wnj s LYS 113 Ca -0.07 -1.65 0.05 0.00 -1.01 0.00 0.00 55.97 53.29 1wnj s LYS 113 Cb 0.01 0.44 -0.06 0.00 -1.01 0.00 0.00 37.83 37.20 1wnj s LYS 113 CO 0.11 -0.74 0.02 -1.83 0.51 0.00 0.00 175.35 173.42 1wnj s GLU 114 N -3.31 1.97 -0.02 1.68 -1.05 -1.26 -1.98 118.70 114.73 1wnj s GLU 114 Ca 0.29 -2.15 -0.08 0.00 -0.15 0.00 0.00 54.97 52.88 1wnj s GLU 114 Cb 0.00 -1.49 0.01 0.00 -0.44 0.00 0.00 34.13 32.21 1wnj s GLU 114 CO 0.17 -0.14 0.18 0.12 0.95 0.00 0.00 175.26 176.54 1wnj s PHE 115 N -2.84 -0.04 -0.10 4.83 2.19 0.12 -4.87 117.98 117.27 1wnj s PHE 115 Ca 0.29 0.06 0.02 0.00 0.33 0.00 0.00 56.93 57.62 1wnj s PHE 115 Cb 0.08 -0.00 0.02 0.00 -1.31 0.00 0.00 43.02 41.80 1wnj s PHE 115 CO 0.15 -0.27 -0.14 0.08 1.83 0.00 0.00 175.22 176.87 1wnj s VAL 116 N -1.08 1.38 0.04 3.12 1.01 -1.26 -0.90 120.40 122.70 1wnj s VAL 116 Ca -0.12 -0.58 0.08 0.00 0.00 0.00 0.00 61.98 61.37 1wnj s VAL 116 Cb -0.06 -1.28 -0.03 0.00 0.00 0.00 0.00 36.38 35.02 1wnj s VAL 116 CO 0.02 0.42 -0.24 -0.63 0.00 0.00 0.00 175.10 174.66 1wnj s ILE 117 N 1.00 1.95 0.00 2.22 1.01 -0.11 -4.96 121.20 122.31 1wnj s ILE 117 Ca -0.07 -1.28 0.00 0.00 0.00 0.00 0.00 60.65 59.31 1wnj s ILE 117 Cb -0.15 -1.67 0.00 0.00 0.01 0.00 0.00 42.46 40.66 1wnj s ILE 117 CO -0.01 0.34 0.13 -1.54 0.00 0.00 0.00 174.94 173.86 1wnj n SER 118 N 1.90 0.15 -3.94 3.58 3.41 -1.26 -0.65 113.62 116.81 1wnj n SER 118 Ca -0.17 -1.02 -0.09 0.00 -0.26 0.00 0.00 58.87 57.33 1wnj n SER 118 Cb 0.52 0.00 -0.10 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 -0.02 0.19 0.25 4.04 -1.08 -1.26 -2.37 116.67 116.42 1wnj s ASP 119 Ca 0.00 -0.51 -0.04 0.00 -0.52 0.00 0.00 52.55 51.48 1wnj s ASP 119 Cb 0.00 0.20 0.30 0.00 -1.46 0.00 0.00 42.92 41.95 1wnj s ASP 119 CO 0.00 -0.45 1.84 -0.09 0.52 0.00 0.00 175.17 176.99 1wnj h ARG 120 N 3.92 1.08 -0.43 4.34 2.43 -1.98 -1.34 114.38 122.40 1wnj h ARG 120 Ca -0.32 -0.16 -0.01 0.00 -0.81 0.00 0.00 59.98 58.68 1wnj h ARG 120 Cb 1.19 -0.19 -0.02 0.00 -0.42 0.00 0.00 29.97 30.53 1wnj h ARG 120 CO 0.48 0.85 0.24 0.87 -1.51 0.00 0.00 179.97 180.90 1wnj h LYS 121 N 1.06 0.60 0.00 0.20 1.57 -1.98 -2.31 116.57 115.72 1wnj h LYS 121 Ca 0.25 -0.07 -0.01 0.00 -1.87 0.00 0.00 60.65 58.96 1wnj h LYS 121 Cb 0.15 -0.12 -0.00 0.00 0.08 0.00 0.00 32.23 32.34 1wnj h LYS 121 CO -0.03 0.47 -0.05 1.49 -0.57 0.00 0.00 179.45 180.77 1wnj h GLU 122 N 0.57 0.00 0.00 3.15 4.57 -1.83 -2.85 114.58 118.19 1wnj h GLU 122 Ca 0.15 0.00 -0.09 0.00 -1.18 0.00 0.00 59.36 58.24 1wnj h GLU 122 Cb 0.04 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 28.62 1wnj h GLU 122 CO -0.03 0.05 -0.71 1.25 -1.18 0.00 0.00 179.01 178.39 1wnj h LEU 123 N 0.00 0.00 -9.45 1.64 7.12 -0.69 -3.47 115.31 110.47 1wnj h LEU 123 Ca -0.00 0.00 -0.53 0.00 0.13 0.00 0.00 57.88 57.48 1wnj h LEU 123 Cb 0.16 0.00 0.03 0.00 -0.53 0.00 0.00 40.66 40.32 1wnj h LEU 123 CO 0.01 0.39 1.08 -1.61 -0.13 0.00 0.00 178.44 178.17 1wnj s GLU 124 N -3.04 4.16 0.57 1.25 2.02 -1.08 -4.89 118.70 117.70 1wnj s GLU 124 Ca 0.02 2.46 0.27 0.00 0.02 0.00 0.00 54.97 57.74 1wnj s GLU 124 Cb 0.08 -3.70 1.67 0.00 0.10 0.00 0.00 34.13 32.28 1wnj s GLU 124 CO 0.76 -0.81 2.21 0.93 0.02 0.00 0.00 175.26 178.36 1wnj h GLU 125 N 8.83 0.00 -0.57 1.61 4.39 -1.91 -3.13 114.58 123.80 1wnj h GLU 125 Ca -0.45 0.00 0.05 0.00 0.34 0.00 0.00 59.36 59.31 1wnj h GLU 125 Cb 1.21 0.00 -0.05 0.00 -0.10 0.00 0.00 28.75 29.81 1wnj h GLU 125 CO 0.94 0.02 0.29 0.22 -1.16 0.00 0.00 179.01 179.32 1wnj h ASP 126 N 0.00 0.41 0.81 1.42 3.58 -1.96 0.44 116.42 121.12 1wnj h ASP 126 Ca -0.00 0.03 -0.13 0.00 0.42 0.00 0.00 57.03 57.36 1wnj h ASP 126 Cb 0.05 -0.04 -0.02 0.00 1.72 0.00 0.00 39.33 41.04 1wnj h ASP 126 CO 0.00 0.28 -1.27 2.19 -2.88 0.00 0.00 179.24 177.55 1wnj h PHE 127 N 0.55 0.00 -0.93 0.28 -0.00 -1.93 -3.31 116.94 111.61 1wnj h PHE 127 Ca 0.26 0.00 0.07 0.00 -0.00 0.00 0.00 57.97 58.30 1wnj h PHE 127 Cb 0.18 0.00 -0.07 0.00 -0.00 0.00 0.00 35.95 36.06 1wnj h PHE 127 CO -0.10 0.44 0.59 0.82 -0.00 0.00 0.00 178.31 180.06 1wnj h ILE 128 N 0.00 1.03 -0.15 0.88 2.04 -1.38 0.12 117.51 120.05 1wnj h ILE 128 Ca -0.12 -0.36 0.05 0.00 1.00 0.00 0.00 64.86 65.43 1wnj h ILE 128 Cb 1.44 -0.10 -0.05 0.00 -0.74 0.00 0.00 36.82 37.37 1wnj h ILE 128 CO 0.04 0.19 -0.19 0.11 0.00 0.00 0.00 178.15 178.30 1wnj h LYS 129 N 1.04 -0.22 -0.52 2.37 1.57 -1.01 0.25 116.57 120.05 1wnj h LYS 129 Ca 0.42 0.02 -0.08 0.00 -1.87 0.00 0.00 60.65 59.13 1wnj h LYS 129 Cb 0.23 0.05 -0.02 0.00 0.08 0.00 0.00 32.23 32.57 1wnj h LYS 129 CO -0.19 -0.15 -0.01 1.03 -0.57 0.00 0.00 179.45 179.56 1wnj h SER 130 N -0.23 0.85 0.37 0.86 0.87 -1.36 0.27 113.55 115.18 1wnj h SER 130 Ca 0.11 -0.22 -0.02 0.00 -1.23 0.00 0.00 61.79 60.42 1wnj h SER 130 Cb 0.38 -0.23 0.00 0.00 -0.44 0.00 0.00 62.40 62.12 1wnj h SER 130 CO -0.28 0.92 -0.18 -0.08 -0.53 0.00 0.00 176.83 176.68 1wnj h GLU 131 N 0.81 -0.48 -0.37 2.24 4.57 -0.35 -1.47 114.58 119.54 1wnj h GLU 131 Ca 0.15 0.03 -0.02 0.00 -1.18 0.00 0.00 59.36 58.34 1wnj h GLU 131 Cb 0.50 0.11 -0.02 0.00 -0.16 0.00 0.00 28.75 29.18 1wnj h GLU 131 CO 0.02 -0.27 0.13 -0.07 -1.18 0.00 0.00 179.01 177.64 1wnj h LEU 132 N -0.56 0.47 0.02 1.64 3.38 -0.39 -1.96 115.31 117.91 1wnj h LEU 132 Ca -0.05 -0.05 -0.00 0.00 0.09 0.00 0.00 57.88 57.87 1wnj h LEU 132 Cb 0.42 -0.12 0.00 0.00 0.09 0.00 0.00 40.66 41.05 1wnj h LEU 132 CO 0.08 0.45 -0.01 0.11 0.09 0.00 0.00 178.44 179.16 1wnj h LYS 133 N 0.52 -0.03 -0.03 1.13 1.57 -0.08 0.29 116.57 119.95 1wnj h LYS 133 Ca 0.13 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.91 1wnj h LYS 133 Cb 0.13 0.01 -0.00 0.00 0.08 0.00 0.00 32.23 32.45 1wnj h LYS 133 CO -0.01 0.03 0.02 0.87 -0.57 0.00 0.00 179.45 179.78 1wnj h LYS 134 N -0.08 0.04 -0.54 3.15 1.57 -0.95 -1.26 116.57 118.49 1wnj h LYS 134 Ca -0.00 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.77 1wnj h LYS 134 Cb 0.08 -0.01 0.00 0.00 0.08 0.00 0.00 32.23 32.38 1wnj h LYS 134 CO 0.01 0.13 0.00 0.00 -0.57 0.00 0.00 179.45 179.02 1wnj n ALA 135 N -2.15 2.24 0.58 3.86 0.00 -0.76 -4.31 120.51 119.97 1wnj n ALA 135 Ca -0.07 0.00 0.07 0.00 0.00 0.00 0.00 53.44 53.44 1wnj n ALA 135 Cb 0.08 -1.00 0.33 0.00 0.00 0.00 0.00 19.45 18.86 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 0.16 -0.89 2.90 0.00 0.00 0.10 -4.89 105.19 102.58 1wnj n GLY 136 Ca 0.00 -0.06 -0.10 0.00 0.00 0.00 0.00 46.02 45.86 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 -0.04 -0.85 3.46 -0.02 0.00 -1.26 -4.29 105.19 102.20 1wnj n GLY 137 Ca 0.05 0.42 -0.32 0.00 0.00 0.00 0.00 46.02 46.17 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 -2.66 -2.36 -3.02 4.61 0.00 -1.26 -4.87 120.51 110.94 1wnj n ALA 138 Ca -0.05 -0.70 -0.32 0.00 0.00 0.00 0.00 53.44 52.38 1wnj n ALA 138 Cb 0.58 -1.87 -0.17 0.00 0.00 0.00 0.00 19.45 17.99 1wnj n ALA 138 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.50 178.71 1wnj s ASN 139 N -2.16 3.09 -0.34 0.00 2.47 -1.26 -5.08 114.94 111.66 1wnj s ASN 139 Ca 0.60 -0.54 0.02 0.00 0.42 0.00 0.00 52.86 53.35 1wnj s ASN 139 Cb -0.21 -1.18 0.10 0.00 -1.45 0.00 0.00 41.25 38.52 1wnj s ASN 139 CO 0.65 0.20 0.09 -0.31 -3.72 0.00 0.00 177.10 174.01 1wnj s TYR 140 N 0.13 2.65 0.11 0.43 2.02 -1.26 -5.09 117.35 116.34 1wnj s TYR 140 Ca -0.13 -2.37 0.03 0.00 -0.37 0.00 0.00 57.07 54.23 1wnj s TYR 140 Cb -0.16 -2.28 -0.04 0.00 -0.40 0.00 0.00 41.96 39.08 1wnj s TYR 140 CO 0.07 -0.90 -0.08 0.34 -1.57 0.00 0.00 175.55 173.41 1wnj s ASP 141 N 1.17 1.34 -0.09 2.29 2.15 -1.26 -5.16 116.67 117.11 1wnj s ASP 141 Ca 0.11 -0.97 -0.07 0.00 0.43 0.00 0.00 52.55 52.05 1wnj s ASP 141 Cb -0.19 0.05 0.03 0.00 -0.30 0.00 0.00 42.92 42.52 1wnj s ASP 141 CO -0.15 -0.40 0.23 0.00 -0.17 0.00 0.00 175.17 174.68 1wnj s ALA 142 N -3.34 -0.56 0.02 3.66 0.00 -1.26 -5.16 121.76 115.12 1wnj s ALA 142 Ca 0.12 0.77 -0.01 0.00 0.00 0.00 0.00 51.96 52.83 1wnj s ALA 142 Cb 0.03 -0.47 -0.02 0.00 0.00 0.00 0.00 23.12 22.66 1wnj s ALA 142 CO -0.03 -0.14 -0.01 -0.65 0.00 0.00 0.00 175.76 174.94 1wnj s GLN 143 N 0.54 0.38 0.00 0.00 -0.21 -1.26 -4.92 119.66 114.19 1wnj s GLN 143 Ca -0.03 -0.68 0.00 0.00 0.02 0.00 0.00 55.36 54.66 1wnj s GLN 143 Cb -0.05 0.14 0.00 0.00 1.00 0.00 0.00 33.01 34.10 1wnj s GLN 143 CO -0.03 -0.07 0.00 2.41 -2.12 0.00 0.00 175.29 175.48 1wnj n THR 144 N 1.33 -0.47 0.45 -0.19 -1.04 -1.26 -5.36 114.28 107.74 1wnj n THR 144 Ca -0.22 0.00 0.05 0.00 -2.04 0.00 0.00 64.05 61.84 1wnj n THR 144 Cb 0.56 -2.02 0.04 0.00 -1.82 0.00 0.00 70.33 67.10 1wnj n THR 144 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81