#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 -0.23 -1.06 -0.61 -5.35 -1.26 -4.20 119.36 106.65 1wnj n ILE 2 Ca 0.00 -3.78 -0.03 0.00 -0.27 0.00 0.00 62.75 58.68 1wnj n ILE 2 Cb 0.00 -0.16 0.30 0.00 -1.74 0.00 0.00 39.64 38.04 1wnj n ILE 2 CO 0.00 0.00 0.00 -1.14 -1.76 0.00 0.00 176.55 173.65 1wnj n ARG 3 N 0.57 3.57 -2.30 6.28 0.00 -1.26 -4.97 116.66 118.55 1wnj n ARG 3 Ca 0.20 -3.08 -0.26 0.00 -0.00 0.00 0.00 57.85 54.71 1wnj n ARG 3 Cb 0.64 -2.14 0.13 0.00 0.00 0.00 0.00 32.46 31.09 1wnj n ARG 3 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 177.63 179.04 1wnj s MET 4 N -2.98 1.44 -0.32 -0.14 1.75 -1.26 -5.09 119.30 112.70 1wnj s MET 4 Ca 0.53 -0.72 -0.02 0.00 -1.25 0.00 0.00 55.69 54.23 1wnj s MET 4 Cb 0.42 -2.14 0.12 0.00 2.84 0.00 0.00 34.83 36.07 1wnj s MET 4 CO 0.12 -1.72 0.16 0.00 -0.65 0.00 0.00 175.02 172.93 1wnj s ALA 5 N -3.41 0.86 0.37 4.11 0.00 -1.26 -5.14 121.76 117.30 1wnj s ALA 5 Ca 0.68 -1.48 0.05 0.00 0.00 0.00 0.00 51.96 51.21 1wnj s ALA 5 Cb -0.06 -1.51 -0.03 0.00 0.00 0.00 0.00 23.12 21.53 1wnj s ALA 5 CO 0.47 -1.84 0.19 0.99 0.00 0.00 0.00 175.76 175.57 1wnj s THR 6 N 1.61 0.34 0.40 0.00 2.01 -1.26 -5.15 115.64 113.59 1wnj s THR 6 Ca 0.13 -2.00 0.03 0.00 0.31 0.00 0.00 61.69 60.16 1wnj s THR 6 Cb -0.19 -2.40 -0.04 0.00 0.01 0.00 0.00 72.50 69.88 1wnj s THR 6 CO -0.20 0.00 0.08 -0.75 -0.69 0.00 0.00 174.62 173.06 1wnj s LYS 7 N -3.62 1.90 0.02 4.92 2.20 -0.97 -5.06 119.74 119.13 1wnj s LYS 7 Ca 0.30 -2.14 0.00 0.00 -0.36 0.00 0.00 55.97 53.78 1wnj s LYS 7 Cb 0.02 -0.88 -0.02 0.00 -1.51 0.00 0.00 37.83 35.45 1wnj s LYS 7 CO 0.20 -0.36 -0.02 0.96 -0.36 0.00 0.00 175.35 175.76 1wnj s ILE 8 N -3.16 0.09 -1.20 5.43 -0.00 -1.26 -3.37 121.20 117.74 1wnj s ILE 8 Ca 0.25 -0.75 -0.13 0.00 -0.00 0.00 0.00 60.65 60.03 1wnj s ILE 8 Cb 0.04 -0.22 0.19 0.00 -0.00 0.00 0.00 42.46 42.48 1wnj s ILE 8 CO 0.13 -0.41 1.40 -0.67 -0.00 0.00 0.00 174.94 175.39 1wnj n ASP 9 N 1.87 5.29 0.31 4.36 -0.08 -0.78 -4.84 116.55 122.67 1wnj n ASP 9 Ca -0.22 -3.00 0.17 0.00 -1.51 0.00 0.00 54.79 50.24 1wnj n ASP 9 Cb 0.56 -1.53 0.99 0.00 2.34 0.00 0.00 41.12 43.48 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 6.96 0.00 0.13 -0.67 2.10 -1.98 0.29 116.57 123.40 1wnj h LYS 10 Ca 0.30 0.00 -0.01 0.00 -2.00 0.00 0.00 60.65 58.94 1wnj h LYS 10 Cb 0.86 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.19 1wnj h LYS 10 CO 1.22 0.01 -0.06 0.93 -2.00 0.00 0.00 179.45 179.55 1wnj h GLU 11 N 0.00 -0.16 -0.72 0.07 5.08 -1.98 -2.61 114.58 114.26 1wnj h GLU 11 Ca -0.00 0.01 -0.03 0.00 -1.00 0.00 0.00 59.36 58.34 1wnj h GLU 11 Cb 0.04 0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.29 1wnj h GLU 11 CO 0.00 0.15 0.33 0.00 -1.00 0.00 0.00 179.01 178.49 1wnj h ALA 12 N -0.67 1.21 -0.09 3.43 0.00 -1.90 -0.91 119.26 120.33 1wnj h ALA 12 Ca -0.02 -0.16 -0.16 0.00 0.00 0.00 0.00 54.91 54.58 1wnj h ALA 12 Cb 0.39 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 1wnj h ALA 12 CO 0.03 0.59 -0.62 0.00 0.00 0.00 0.00 179.25 179.25 1wnj h ARG 14 N 0.24 0.00 0.85 0.00 1.12 -0.87 -1.94 114.38 113.77 1wnj h ARG 14 Ca -0.01 0.00 -0.04 0.00 -1.11 0.00 0.00 59.98 58.82 1wnj h ARG 14 Cb 1.14 0.00 0.01 0.00 -0.01 0.00 0.00 29.97 31.11 1wnj h ARG 14 CO 0.10 0.16 -0.41 0.00 -3.11 0.00 0.00 179.97 176.71 1wnj h ALA 15 N 1.84 -1.14 -0.78 2.80 0.00 -0.97 0.85 119.26 121.86 1wnj h ALA 15 Ca -0.00 -0.25 -0.03 0.00 0.00 0.00 0.00 54.91 54.63 1wnj h ALA 15 Cb 0.44 0.44 -0.04 0.00 0.00 0.00 0.00 17.79 18.64 1wnj h ALA 15 CO 0.02 -1.10 0.36 0.00 0.00 0.00 0.00 179.25 178.54 1wnj h ALA 16 N -1.13 1.18 -0.44 0.00 0.00 -1.58 -1.93 119.26 115.37 1wnj h ALA 16 Ca -0.12 -0.16 0.06 0.00 0.00 0.00 0.00 54.91 54.69 1wnj h ALA 16 Cb 0.88 -0.31 -0.05 0.00 0.00 0.00 0.00 17.79 18.31 1wnj h ALA 16 CO 0.19 0.62 0.15 -0.92 0.00 0.00 0.00 179.25 179.29 1wnj h TYR 17 N 1.11 0.26 -0.48 0.00 3.20 -1.32 -2.01 116.97 117.73 1wnj h TYR 17 Ca 0.27 0.02 0.07 0.00 3.14 0.00 0.00 58.73 62.23 1wnj h TYR 17 Cb 0.12 -0.05 -0.06 0.00 1.54 0.00 0.00 36.73 38.28 1wnj h TYR 17 CO 0.01 0.09 0.13 -0.97 -1.64 0.00 0.00 178.16 175.79 1wnj h ASN 18 N 0.31 0.09 0.40 -2.11 -0.00 -0.03 0.27 115.58 114.52 1wnj h ASN 18 Ca 0.20 0.07 -0.02 0.00 -0.00 0.00 0.00 56.30 56.56 1wnj h ASN 18 Cb 0.20 0.08 0.00 0.00 -0.00 0.00 0.00 38.32 38.60 1wnj h ASN 18 CO -0.21 0.08 -0.19 -0.07 -0.00 0.00 0.00 177.43 177.03 1wnj h LEU 19 N 0.29 -0.46 -1.93 0.34 4.07 -1.18 0.15 115.31 116.59 1wnj h LEU 19 Ca 0.23 0.01 -0.02 0.00 0.08 0.00 0.00 57.88 58.18 1wnj h LEU 19 Cb 0.28 0.12 -0.00 0.00 1.08 0.00 0.00 40.66 42.13 1wnj h LEU 19 CO -0.27 -0.32 -0.11 0.58 -1.08 0.00 0.00 178.44 177.24 1wnj h VAL 20 N -0.55 0.50 0.02 1.22 2.07 -0.85 -2.94 116.25 115.74 1wnj h VAL 20 Ca -0.06 -0.51 -0.00 0.00 0.82 0.00 0.00 66.70 66.95 1wnj h VAL 20 Cb 0.42 1.34 0.00 0.00 -1.52 0.00 0.00 31.29 31.53 1wnj h VAL 20 CO 0.09 0.11 -0.01 -0.09 0.02 0.00 0.00 177.57 177.69 1wnj h ARG 21 N 0.00 -0.03 -6.35 1.57 1.12 -0.16 -3.45 114.38 107.08 1wnj h ARG 21 Ca -0.00 0.00 -0.54 0.00 -1.11 0.00 0.00 59.98 58.33 1wnj h ARG 21 Cb 0.33 0.01 0.00 0.00 -0.01 0.00 0.00 29.97 30.30 1wnj h ARG 21 CO 0.01 0.72 0.93 0.34 -3.11 0.00 0.00 179.97 178.86 1wnj s ASP 22 N -5.97 6.76 0.00 -3.80 2.15 0.49 -4.90 116.67 111.39 1wnj s ASP 22 Ca -0.16 2.21 0.11 0.00 0.43 0.00 0.00 52.55 55.14 1wnj s ASP 22 Cb -0.02 -2.55 0.51 0.00 -0.30 0.00 0.00 42.92 40.56 1wnj s ASP 22 CO 0.59 -0.81 1.35 0.47 -0.17 0.00 0.00 175.17 176.60 1wnj n ASP 23 N 5.88 0.00 -0.52 -0.34 8.00 -1.26 -1.74 116.55 126.58 1wnj n ASP 23 Ca 0.15 0.43 0.14 0.00 0.71 0.00 0.00 54.79 56.21 1wnj n ASP 23 Cb 0.43 -0.46 0.45 0.00 -0.02 0.00 0.00 41.12 41.52 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 -0.32 0.07 3.79 0.44 0.00 -1.26 -4.93 105.19 102.98 1wnj n GLY 24 Ca 0.03 -0.47 -0.36 0.00 0.00 0.00 0.00 46.02 45.22 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 -2.06 7.23 0.06 1.61 0.15 -0.71 -4.98 113.70 115.00 1wnj s SER 25 Ca 0.35 1.75 -0.06 0.00 0.70 0.00 0.00 55.95 58.69 1wnj s SER 25 Cb 0.21 -2.55 -0.30 0.00 -1.71 0.00 0.00 66.02 61.67 1wnj s SER 25 CO 0.35 -0.11 1.09 0.00 1.20 0.00 0.00 173.24 175.77 1wnj h ALA 26 N 2.97 0.07 -2.52 5.45 0.00 -1.89 -3.44 119.26 119.89 1wnj h ALA 26 Ca -0.47 -0.91 -0.53 0.00 0.00 0.00 0.00 54.91 53.00 1wnj h ALA 26 Cb 1.19 0.07 0.03 0.00 0.00 0.00 0.00 17.79 19.07 1wnj h ALA 26 CO 0.64 0.95 0.89 0.08 0.00 0.00 0.00 179.25 181.81 1wnj s VAL 27 N -2.64 3.00 -0.02 0.00 1.01 -1.26 -4.52 120.40 115.96 1wnj s VAL 27 Ca -0.05 0.62 0.04 0.00 0.00 0.00 0.00 61.98 62.59 1wnj s VAL 27 Cb 0.07 -3.40 -0.06 0.00 0.00 0.00 0.00 36.38 32.98 1wnj s VAL 27 CO 0.89 0.03 0.07 2.30 0.00 0.00 0.00 175.10 178.39 1wnj n ILE 28 N 4.30 0.11 -4.73 2.22 -6.64 -0.15 -4.32 119.36 110.15 1wnj n ILE 28 Ca 0.14 -0.14 -0.26 0.00 -1.77 0.00 0.00 62.75 60.73 1wnj n ILE 28 Cb 0.40 -0.10 -0.15 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 -2.24 1.77 0.16 4.28 1.48 -0.61 -2.19 118.94 121.58 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 -1.08 -0.04 0.00 -1.16 0.00 0.00 33.47 31.21 1wnj s TRP 29 CO 0.19 0.05 0.03 0.08 -4.06 0.00 0.00 176.95 173.24 1wnj s VAL 30 N -0.69 0.41 0.11 -0.66 1.01 -0.08 -0.99 120.40 119.50 1wnj s VAL 30 Ca 0.07 -1.95 0.04 0.00 0.00 0.00 0.00 61.98 60.14 1wnj s VAL 30 Cb -0.08 -2.12 -0.04 0.00 0.00 0.00 0.00 36.38 34.13 1wnj s VAL 30 CO 0.01 -0.43 -0.10 0.42 0.00 0.00 0.00 175.10 175.00 1wnj s THR 31 N -3.84 0.97 -0.10 3.92 -4.23 -0.54 -0.74 115.64 111.08 1wnj s THR 31 Ca 0.25 -1.73 0.01 0.00 -1.18 0.00 0.00 61.69 59.04 1wnj s THR 31 Cb 0.07 -1.46 0.02 0.00 1.34 0.00 0.00 72.50 72.47 1wnj s THR 31 CO 0.04 -0.60 -0.11 -0.36 -0.54 0.00 0.00 174.62 173.05 1wnj s PHE 32 N -2.65 1.57 0.54 3.99 0.08 0.17 -0.62 117.98 121.06 1wnj s PHE 32 Ca 0.08 -0.71 0.09 0.00 0.12 0.00 0.00 56.93 56.50 1wnj s PHE 32 Cb -0.02 -1.21 0.07 0.00 -0.57 0.00 0.00 43.02 41.29 1wnj s PHE 32 CO -0.00 -0.43 0.74 0.15 -0.10 0.00 0.00 175.22 175.58 1wnj s LYS 33 N 1.21 2.44 0.04 0.44 -0.14 0.23 -2.97 119.74 120.99 1wnj s LYS 33 Ca -0.04 -1.53 0.07 0.00 -1.36 0.00 0.00 55.97 53.11 1wnj s LYS 33 Cb -0.14 -2.67 -0.03 0.00 -1.68 0.00 0.00 37.83 33.30 1wnj s LYS 33 CO -0.03 -0.72 -0.17 0.71 -0.76 0.00 0.00 175.35 174.38 1wnj s TYR 34 N -2.59 2.58 -0.07 3.18 1.51 -1.26 -0.77 117.35 119.92 1wnj s TYR 34 Ca 0.60 -0.24 -0.00 0.00 -1.01 0.00 0.00 57.07 56.41 1wnj s TYR 34 Cb -0.07 -1.47 0.02 0.00 -0.11 0.00 0.00 41.96 40.34 1wnj s TYR 34 CO 0.38 0.26 -0.04 0.34 -1.11 0.00 0.00 175.55 175.38 1wnj s ASP 35 N -1.44 1.52 0.00 2.29 -1.08 -0.42 -4.88 116.67 112.66 1wnj s ASP 35 Ca 0.15 -0.15 0.00 0.00 -0.52 0.00 0.00 52.55 52.02 1wnj s ASP 35 Cb -0.11 -0.55 0.00 0.00 -1.46 0.00 0.00 42.92 40.81 1wnj s ASP 35 CO 0.05 -0.12 0.00 0.61 0.52 0.00 0.00 175.17 176.23 1wnj n GLY 36 N 4.69 0.50 1.37 2.66 0.00 -1.26 -0.10 105.19 113.05 1wnj n GLY 36 Ca -0.15 0.49 -0.10 0.00 0.00 0.00 0.00 46.02 46.27 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 1.97 3.41 -4.06 1.61 3.41 -1.26 -5.04 113.62 113.65 1wnj n SER 37 Ca 0.00 -3.81 -0.10 0.00 -0.26 0.00 0.00 58.87 54.70 1wnj n SER 37 Cb 0.00 -0.43 -0.07 0.00 -0.26 0.00 0.00 64.21 63.45 1wnj n SER 37 CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 175.04 175.16 1wnj s THR 38 N -3.95 0.02 -0.13 6.66 -1.32 0.85 -2.29 115.64 115.48 1wnj s THR 38 Ca 0.45 -1.62 -0.07 0.00 -1.21 0.00 0.00 61.69 59.24 1wnj s THR 38 Cb 0.39 -2.21 -0.04 0.00 -1.51 0.00 0.00 72.50 69.13 1wnj s THR 38 CO -0.01 -0.09 0.14 -0.63 -2.21 0.00 0.00 174.62 171.82 1wnj s ILE 39 N -4.05 5.47 0.14 5.08 -1.09 -1.22 -1.30 121.20 124.23 1wnj s ILE 39 Ca 0.27 0.20 0.03 0.00 -2.23 0.00 0.00 60.65 58.91 1wnj s ILE 39 Cb 0.03 -3.40 -0.04 0.00 -1.58 0.00 0.00 42.46 37.47 1wnj s ILE 39 CO 0.08 0.59 -0.06 0.68 -1.23 0.00 0.00 174.94 175.00 1wnj s VAL 40 N -0.82 0.85 0.69 2.92 -7.23 0.05 -1.86 120.40 115.00 1wnj s VAL 40 Ca 0.14 -1.99 -0.14 0.00 -1.81 0.00 0.00 61.98 58.18 1wnj s VAL 40 Cb -0.12 -1.88 0.02 0.00 0.56 0.00 0.00 36.38 34.96 1wnj s VAL 40 CO 0.03 -0.71 1.12 -2.16 -0.31 0.00 0.00 175.10 173.07 1wnj s PRO 41 N -3.83 2.61 0.00 4.82 0.04 -1.26 -0.60 135.00 136.78 1wnj s PRO 41 Ca 0.17 1.38 0.00 0.00 0.04 0.00 0.00 61.00 62.60 1wnj s PRO 41 Cb 0.05 -1.93 0.00 0.00 0.04 0.00 0.00 34.50 32.66 1wnj s PRO 41 CO -0.00 -1.40 0.00 0.41 0.04 0.00 0.00 177.00 176.05 1wnj n GLY 42 N -0.55 5.15 3.76 0.56 0.00 0.21 -4.31 105.19 110.01 1wnj n GLY 42 Ca 0.10 -1.67 -0.31 0.00 0.00 0.00 0.00 46.02 44.14 1wnj n GLY 42 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1wnj s GLU 43 N 3.50 2.19 0.08 1.61 0.41 -1.26 -4.77 118.70 120.46 1wnj s GLU 43 Ca 0.00 1.22 -0.02 0.00 -0.41 0.00 0.00 54.97 55.76 1wnj s GLU 43 Cb 0.00 -1.89 -0.03 0.00 -1.78 0.00 0.00 34.13 30.43 1wnj s GLU 43 CO 0.00 -1.70 0.03 1.14 -0.49 0.00 0.00 175.26 174.24 1wnj s GLN 44 N -4.82 0.75 -0.03 1.61 -2.07 -1.26 -1.47 119.66 112.37 1wnj s GLN 44 Ca 0.62 -1.25 -0.24 0.00 -1.82 0.00 0.00 55.36 52.67 1wnj s GLN 44 Cb -0.18 0.24 0.08 0.00 -1.09 0.00 0.00 33.01 32.06 1wnj s GLN 44 CO 0.55 -0.19 1.07 0.41 -1.32 0.00 0.00 175.29 175.82 1wnj n GLY 45 N 0.02 0.26 0.00 2.60 0.00 -0.16 -4.98 105.19 102.92 1wnj n GLY 45 Ca -0.11 -1.00 0.00 0.00 0.00 0.00 0.00 46.02 44.90 1wnj n GLY 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wnj n ALA 46 N -1.31 1.73 -2.65 4.61 0.00 -1.26 -0.97 120.51 120.66 1wnj n ALA 46 Ca -0.09 0.00 -0.38 0.00 0.00 0.00 0.00 53.44 52.97 1wnj n ALA 46 Cb 0.48 0.13 -0.08 0.00 0.00 0.00 0.00 19.45 19.98 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 -1.73 4.11 0.16 0.00 2.56 -1.26 -4.78 118.70 117.76 1wnj s GLU 47 Ca 0.00 0.14 0.26 0.00 0.00 0.00 0.00 54.97 55.36 1wnj s GLU 47 Cb 0.00 -3.58 0.68 0.00 2.00 0.00 0.00 34.13 33.23 1wnj s GLU 47 CO 0.00 -0.13 1.63 0.98 -0.56 0.00 0.00 175.26 177.18 1wnj n TYR 48 N 4.81 0.71 -0.27 5.30 9.36 -1.26 -3.47 117.16 132.33 1wnj n TYR 48 Ca -0.08 0.21 0.04 0.00 3.32 0.00 0.00 57.90 61.38 1wnj n TYR 48 Cb 0.51 -0.79 0.26 0.00 -0.63 0.00 0.00 39.34 38.69 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 0.95 -0.11 2.98 4.15 -2.02 -0.90 115.11 120.16 1wnj h GLN 49 Ca 0.00 -0.06 -0.10 0.00 0.77 0.00 0.00 58.65 59.26 1wnj h GLN 49 Cb 0.71 -0.21 -0.01 0.00 0.21 0.00 0.00 27.48 28.18 1wnj h GLN 49 CO 0.00 0.63 -0.40 0.45 -1.93 0.00 0.00 178.83 177.58 1wnj h HIS 50 N 0.98 0.27 -0.36 3.99 3.86 -2.00 -2.95 115.15 118.94 1wnj h HIS 50 Ca 0.36 -0.07 0.06 0.00 -1.16 0.00 0.00 60.37 59.56 1wnj h HIS 50 Cb 0.17 -0.06 -0.02 0.00 1.06 0.00 0.00 27.41 28.57 1wnj h HIS 50 CO -0.00 0.60 0.24 0.35 0.86 0.00 0.00 177.93 179.98 1wnj h PHE 51 N 0.19 0.23 -0.18 2.45 3.57 -1.31 -0.94 116.94 120.95 1wnj h PHE 51 Ca 0.02 0.01 -0.01 0.00 3.53 0.00 0.00 57.97 61.51 1wnj h PHE 51 Cb 0.79 -0.08 -0.01 0.00 2.79 0.00 0.00 35.95 39.44 1wnj h PHE 51 CO 0.01 0.13 0.06 0.82 -2.23 0.00 0.00 178.31 177.10 1wnj h ILE 52 N 0.24 1.18 0.00 1.41 1.08 -1.40 -2.47 117.51 117.55 1wnj h ILE 52 Ca 0.16 -0.57 -0.03 0.00 -0.39 0.00 0.00 64.86 64.03 1wnj h ILE 52 Cb 0.33 1.23 -0.00 0.00 -3.07 0.00 0.00 36.82 35.30 1wnj h ILE 52 CO -0.03 0.18 -0.14 1.56 -0.69 0.00 0.00 178.15 179.03 1wnj h GLN 53 N 0.11 0.00 0.00 2.37 7.50 -1.36 -2.85 115.11 120.89 1wnj h GLN 53 Ca 0.06 0.00 -0.05 0.00 0.50 0.00 0.00 58.65 59.16 1wnj h GLN 53 Cb 0.22 0.00 -0.01 0.00 0.05 0.00 0.00 27.48 27.75 1wnj h GLN 53 CO -0.00 0.14 -0.23 1.96 -1.50 0.00 0.00 178.83 179.20 1wnj h GLN 54 N 0.00 0.00 -6.40 1.46 1.08 -0.74 -3.43 115.11 107.09 1wnj h GLN 54 Ca -0.00 0.00 -0.57 0.00 -1.45 0.00 0.00 58.65 56.63 1wnj h GLN 54 Cb 0.50 0.00 -0.04 0.00 -0.05 0.00 0.00 27.48 27.88 1wnj h GLN 54 CO 0.02 0.23 1.06 0.00 -0.95 0.00 0.00 178.83 179.18 1wnj s THR 56 N 5.08 3.23 0.00 0.00 -4.23 -1.26 -5.07 115.64 113.39 1wnj s THR 56 Ca 0.63 -1.29 0.00 0.00 -1.18 0.00 0.00 61.69 59.85 1wnj s THR 56 Cb -0.18 -3.12 0.00 0.00 1.34 0.00 0.00 72.50 70.54 1wnj s THR 56 CO 0.28 -0.09 0.67 -0.90 -0.54 0.00 0.00 174.62 174.03 1wnj n ASP 57 N -1.51 0.00 -0.08 3.99 5.75 -1.26 -4.53 116.55 118.91 1wnj n ASP 57 Ca 0.01 0.67 -0.06 0.00 -0.01 0.00 0.00 54.79 55.40 1wnj n ASP 57 Cb 0.60 -0.17 -0.16 0.00 -1.03 0.00 0.00 41.12 40.37 1wnj n ASP 57 CO 0.00 0.00 0.00 -0.67 -0.11 0.00 0.00 177.20 176.42 1wnj n ASP 58 N -1.19 0.19 -4.75 -1.12 -0.08 -1.26 -4.57 116.55 103.77 1wnj n ASP 58 Ca 0.00 0.00 -0.42 0.00 -1.51 0.00 0.00 54.79 52.86 1wnj n ASP 58 Cb 0.00 1.15 -0.01 0.00 2.34 0.00 0.00 41.12 44.60 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 -2.64 1.54 -4.18 5.18 0.24 -1.26 -4.62 118.33 112.59 1wnj n VAL 59 Ca -0.27 -0.39 -0.35 0.00 -2.04 0.00 0.00 64.34 61.30 1wnj n VAL 59 Cb 1.03 -1.88 -0.09 0.00 -1.47 0.00 0.00 33.84 31.43 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 -1.33 3.51 0.19 7.34 3.03 -1.26 -4.65 118.95 125.78 1wnj s ARG 60 Ca 0.59 -0.36 0.05 0.00 2.03 0.00 0.00 55.73 58.03 1wnj s ARG 60 Cb -0.51 -3.02 -0.05 0.00 -1.03 0.00 0.00 34.95 30.35 1wnj s ARG 60 CO 0.57 0.49 -0.08 -1.17 -1.13 0.00 0.00 175.30 173.98 1wnj s LEU 61 N -0.27 2.43 -0.01 -1.89 2.96 -0.51 -4.96 118.68 116.43 1wnj s LEU 61 Ca 0.07 -1.09 0.08 0.00 -0.22 0.00 0.00 54.13 52.98 1wnj s LEU 61 Cb -0.12 -0.40 -0.02 0.00 0.50 0.00 0.00 46.19 46.15 1wnj s LEU 61 CO 0.02 -0.36 -0.25 -0.36 -1.32 0.00 0.00 176.35 174.08 1wnj s PHE 62 N -3.27 2.27 0.04 5.38 0.40 -1.16 -0.43 117.98 121.21 1wnj s PHE 62 Ca 0.22 -0.42 0.05 0.00 -0.60 0.00 0.00 56.93 56.17 1wnj s PHE 62 Cb 0.03 -1.44 -0.02 0.00 0.51 0.00 0.00 43.02 42.10 1wnj s PHE 62 CO 0.05 -0.01 -0.14 0.00 0.70 0.00 0.00 175.22 175.82 1wnj s ALA 63 N -0.63 1.14 -0.13 5.36 0.00 0.56 -0.65 121.76 127.39 1wnj s ALA 63 Ca 0.10 -0.83 0.01 0.00 0.00 0.00 0.00 51.96 51.25 1wnj s ALA 63 Cb -0.10 -0.16 0.02 0.00 0.00 0.00 0.00 23.12 22.87 1wnj s ALA 63 CO -0.00 0.20 -0.17 0.12 0.00 0.00 0.00 175.76 175.92 1wnj s PHE 64 N -0.89 2.20 0.02 0.00 5.36 0.08 -0.79 117.98 123.97 1wnj s PHE 64 Ca 0.01 -1.13 0.01 0.00 -0.96 0.00 0.00 56.93 54.86 1wnj s PHE 64 Cb -0.08 -1.57 -0.02 0.00 -0.34 0.00 0.00 43.02 41.01 1wnj s PHE 64 CO 0.01 -0.57 -0.04 0.08 -1.46 0.00 0.00 175.22 173.24 1wnj s VAL 65 N 1.10 0.28 -0.13 3.12 1.01 -0.91 -0.90 120.40 123.97 1wnj s VAL 65 Ca -0.03 -0.69 -0.29 0.00 0.00 0.00 0.00 61.98 60.96 1wnj s VAL 65 Cb -0.14 -0.34 -0.01 0.00 0.00 0.00 0.00 36.38 35.89 1wnj s VAL 65 CO -0.05 -0.27 1.03 -0.60 0.00 0.00 0.00 175.10 175.21 1wnj s ARG 66 N -1.02 4.38 0.33 2.72 3.52 -0.93 -1.52 118.95 126.42 1wnj s ARG 66 Ca -0.08 1.40 0.03 0.00 -0.13 0.00 0.00 55.73 56.95 1wnj s ARG 66 Cb -0.07 -3.57 -0.06 0.00 -1.56 0.00 0.00 34.95 29.69 1wnj s ARG 66 CO -0.00 -0.41 0.07 0.12 -0.81 0.00 0.00 175.30 174.27 1wnj s PHE 67 N 2.34 1.91 -0.22 5.12 5.36 -0.11 -4.94 117.98 127.44 1wnj s PHE 67 Ca 0.48 -1.01 0.01 0.00 -0.96 0.00 0.00 56.93 55.45 1wnj s PHE 67 Cb -0.18 -1.24 0.04 0.00 -0.34 0.00 0.00 43.02 41.30 1wnj s PHE 67 CO 0.15 -0.05 -0.14 0.99 -1.46 0.00 0.00 175.22 174.71 1wnj s THR 68 N -3.33 2.22 -0.13 0.12 2.01 -1.26 -1.08 115.64 114.18 1wnj s THR 68 Ca 0.35 -1.23 -0.15 0.00 0.31 0.00 0.00 61.69 60.97 1wnj s THR 68 Cb 0.08 -2.11 0.04 0.00 0.01 0.00 0.00 72.50 70.52 1wnj s THR 68 CO 0.15 0.26 0.42 -0.89 -0.69 0.00 0.00 174.62 173.87 1wnj s THR 69 N 1.22 0.01 0.00 -0.82 2.01 -1.26 -4.94 115.64 111.86 1wnj s THR 69 Ca -0.01 -0.07 0.00 0.00 0.31 0.00 0.00 61.69 61.91 1wnj s THR 69 Cb -0.16 -0.62 0.00 0.00 0.01 0.00 0.00 72.50 71.73 1wnj s THR 69 CO -0.09 -0.04 0.00 0.61 -0.69 0.00 0.00 174.62 174.41 1wnj n GLY 70 N 2.52 -0.81 2.98 4.40 0.00 -1.26 -4.64 105.19 108.38 1wnj n GLY 70 Ca -0.15 -1.58 -0.16 0.00 0.00 0.00 0.00 46.02 44.14 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 -2.30 0.67 0.12 1.61 1.01 -1.26 -4.35 116.67 112.17 1wnj s ASP 71 Ca 0.00 -0.15 0.00 0.00 0.71 0.00 0.00 52.55 53.11 1wnj s ASP 71 Cb 0.00 -0.06 -0.00 0.00 1.01 0.00 0.00 42.92 43.87 1wnj s ASP 71 CO 0.00 0.04 0.15 0.00 0.21 0.00 0.00 175.17 175.57 1wnj n ALA 72 N 2.77 -0.03 0.34 5.23 0.00 -1.26 -5.01 120.51 122.56 1wnj n ALA 72 Ca -0.14 -0.59 0.04 0.00 0.00 0.00 0.00 53.44 52.74 1wnj n ALA 72 Cb 0.58 0.48 0.18 0.00 0.00 0.00 0.00 19.45 20.69 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 -0.21 0.09 -4.32 0.00 2.81 -1.26 -4.61 117.12 109.63 1wnj n MET 73 Ca 0.01 0.23 -0.17 0.00 -1.81 0.00 0.00 57.70 55.97 1wnj n MET 73 Cb 0.21 -1.50 -0.10 0.00 -0.71 0.00 0.00 33.22 31.11 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 -2.62 1.58 1.13 7.83 0.01 -1.26 -5.17 113.70 115.19 1wnj s SER 74 Ca 0.07 -1.27 -0.17 0.00 1.31 0.00 0.00 55.95 55.89 1wnj s SER 74 Cb 0.05 0.07 0.25 0.00 0.21 0.00 0.00 66.02 66.60 1wnj s SER 74 CO 0.12 -0.59 1.13 -0.54 0.41 0.00 0.00 173.24 173.76 1wnj s LYS 75 N -3.92 -0.62 0.06 12.44 -0.14 -1.26 -4.87 119.74 121.43 1wnj s LYS 75 Ca 0.31 0.02 0.04 0.00 -1.36 0.00 0.00 55.97 54.98 1wnj s LYS 75 Cb 0.07 -1.66 -0.03 0.00 -1.68 0.00 0.00 37.83 34.53 1wnj s LYS 75 CO 0.10 -3.33 -0.12 1.03 -0.76 0.00 0.00 175.35 172.27 1wnj s ARG 76 N -5.37 0.72 -0.09 1.68 1.81 -1.26 -4.79 118.95 111.66 1wnj s ARG 76 Ca 0.70 -0.90 0.03 0.00 -1.72 0.00 0.00 55.73 53.84 1wnj s ARG 76 Cb -0.11 -0.64 0.01 0.00 -0.45 0.00 0.00 34.95 33.76 1wnj s ARG 76 CO 0.56 0.14 -0.17 0.45 -0.68 0.00 0.00 175.30 175.60 1wnj s SER 77 N -1.72 2.35 -0.06 0.23 0.15 -1.26 -4.26 113.70 109.14 1wnj s SER 77 Ca -0.04 -0.41 -0.01 0.00 0.70 0.00 0.00 55.95 56.19 1wnj s SER 77 Cb -0.10 -1.07 0.03 0.00 -1.71 0.00 0.00 66.02 63.16 1wnj s SER 77 CO 0.02 0.07 -0.00 -0.54 1.20 0.00 0.00 173.24 173.98 1wnj s LYS 78 N 0.64 0.54 -0.14 5.44 1.02 -0.24 -4.90 119.74 122.09 1wnj s LYS 78 Ca -0.14 0.08 -0.18 0.00 0.02 0.00 0.00 55.97 55.74 1wnj s LYS 78 Cb -0.16 -0.81 -0.04 0.00 -0.52 0.00 0.00 37.83 36.30 1wnj s LYS 78 CO 0.04 -0.23 0.50 -0.06 -0.92 0.00 0.00 175.35 174.68 1wnj s PHE 79 N 1.58 3.47 -0.25 3.18 0.40 -1.26 -0.94 117.98 124.17 1wnj s PHE 79 Ca -0.01 0.86 -0.09 0.00 -0.60 0.00 0.00 56.93 57.10 1wnj s PHE 79 Cb -0.13 -2.60 -0.04 0.00 0.51 0.00 0.00 43.02 40.76 1wnj s PHE 79 CO -0.03 0.08 0.11 0.00 0.70 0.00 0.00 175.22 176.08 1wnj s ALA 80 N 0.96 3.33 -0.38 5.36 0.00 -0.57 -0.59 121.76 129.86 1wnj s ALA 80 Ca 0.26 -1.06 -0.23 0.00 0.00 0.00 0.00 51.96 50.93 1wnj s ALA 80 Cb -0.15 -2.19 0.01 0.00 0.00 0.00 0.00 23.12 20.79 1wnj s ALA 80 CO 0.10 -0.40 0.78 -1.17 0.00 0.00 0.00 175.76 175.07 1wnj s LEU 81 N 1.47 4.16 -0.06 0.00 0.20 -0.80 -2.13 118.68 121.51 1wnj s LEU 81 Ca 0.06 0.24 -0.12 0.00 0.69 0.00 0.00 54.13 55.00 1wnj s LEU 81 Cb -0.15 -3.00 -0.05 0.00 -0.43 0.00 0.00 46.19 42.56 1wnj s LEU 81 CO 0.06 -0.77 0.29 -0.63 -0.29 0.00 0.00 176.35 175.01 1wnj s ILE 82 N 3.13 5.24 -0.14 6.68 1.09 0.03 -0.76 121.20 136.48 1wnj s ILE 82 Ca 0.31 0.57 0.02 0.00 -1.10 0.00 0.00 60.65 60.44 1wnj s ILE 82 Cb -0.13 -3.59 0.02 0.00 -1.06 0.00 0.00 42.46 37.70 1wnj s ILE 82 CO 0.18 0.57 -0.18 -0.89 -0.10 0.00 0.00 174.94 174.53 1wnj s THR 83 N -0.88 1.77 -0.21 2.92 2.01 0.02 -0.33 115.64 120.94 1wnj s THR 83 Ca 0.20 -0.79 -0.18 0.00 0.31 0.00 0.00 61.69 61.23 1wnj s THR 83 Cb -0.14 -1.60 -0.03 0.00 0.01 0.00 0.00 72.50 70.73 1wnj s THR 83 CO 0.09 0.49 0.50 0.86 -0.69 0.00 0.00 174.62 175.88 1wnj s TRP 84 N 1.09 3.35 -0.36 4.92 -0.11 0.42 -1.10 118.94 127.14 1wnj s TRP 84 Ca -0.02 0.72 0.03 0.00 1.22 0.00 0.00 56.10 58.05 1wnj s TRP 84 Cb -0.14 -2.67 0.16 0.00 -1.50 0.00 0.00 33.47 29.32 1wnj s TRP 84 CO -0.05 -0.13 0.41 0.42 -4.62 0.00 0.00 176.95 172.97 1wnj s ILE 85 N 1.76 -0.46 1.28 5.86 1.01 -0.26 -1.43 121.20 128.96 1wnj s ILE 85 Ca 0.23 -0.74 -0.18 0.00 0.00 0.00 0.00 60.65 59.95 1wnj s ILE 85 Cb -0.15 -0.64 0.30 0.00 0.01 0.00 0.00 42.46 41.97 1wnj s ILE 85 CO 0.09 -0.46 0.74 0.61 0.00 0.00 0.00 174.94 175.92 1wnj n GLY 86 N 4.46 -2.96 0.02 6.18 0.00 -1.26 -4.15 105.19 107.49 1wnj n GLY 86 Ca 0.09 -1.31 0.13 0.00 0.00 0.00 0.00 46.02 44.93 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 -4.57 0.11 0.04 1.61 2.13 -1.26 -3.93 120.64 114.77 1wnj n GLU 87 Ca 0.07 -0.05 -0.10 0.00 0.66 0.00 0.00 57.16 57.74 1wnj n GLU 87 Cb 0.55 -1.50 -0.13 0.00 0.27 0.00 0.00 31.44 30.63 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 0.12 0.12 -4.02 4.31 2.35 -1.92 -3.46 115.58 113.07 1wnj h ASN 88 Ca 0.00 -0.16 -0.53 0.00 -0.55 0.00 0.00 56.30 55.06 1wnj h ASN 88 Cb 0.49 -0.04 0.10 0.00 0.05 0.00 0.00 38.32 38.91 1wnj h ASN 88 CO 0.00 1.13 0.54 0.54 -1.65 0.00 0.00 177.43 177.99 1wnj s VAL 89 N -2.65 2.65 0.53 2.81 0.11 -1.25 -4.99 120.40 117.59 1wnj s VAL 89 Ca -0.03 0.49 -0.19 0.00 -2.93 0.00 0.00 61.98 59.32 1wnj s VAL 89 Cb 0.08 -3.25 -0.07 0.00 -1.53 0.00 0.00 36.38 31.62 1wnj s VAL 89 CO 0.83 -0.01 1.05 -0.55 -3.33 0.00 0.00 175.10 173.09 1wnj s SER 90 N -1.18 6.13 0.51 3.54 0.15 -1.26 -4.91 113.70 116.68 1wnj s SER 90 Ca 0.67 1.89 0.19 0.00 0.70 0.00 0.00 55.95 59.40 1wnj s SER 90 Cb -0.34 -2.55 1.31 0.00 -1.71 0.00 0.00 66.02 62.73 1wnj s SER 90 CO 0.40 -0.93 2.12 1.23 1.20 0.00 0.00 173.24 177.27 1wnj h GLY 91 N 1.13 0.00 0.91 9.45 0.00 -1.97 -0.97 103.07 111.62 1wnj h GLY 91 Ca -0.49 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 46.84 1wnj h GLY 91 CO 0.58 0.00 0.08 -2.00 0.00 0.00 0.00 176.54 175.21 1wnj h LEU 92 N 0.00 0.23 -0.23 3.11 6.46 -2.00 0.13 115.31 123.01 1wnj h LEU 92 Ca -0.00 -0.12 -0.03 0.00 -0.12 0.00 0.00 57.88 57.61 1wnj h LEU 92 Cb 0.10 -0.06 -0.01 0.00 -0.73 0.00 0.00 40.66 39.96 1wnj h LEU 92 CO 0.01 0.29 0.03 1.56 -0.62 0.00 0.00 178.44 179.70 1wnj h GLN 93 N 0.15 0.39 -0.24 1.25 7.50 -1.76 -2.93 115.11 119.49 1wnj h GLN 93 Ca 0.06 -0.11 0.07 0.00 0.50 0.00 0.00 58.65 59.17 1wnj h GLN 93 Cb 0.12 -0.04 -0.01 0.00 0.05 0.00 0.00 27.48 27.60 1wnj h GLN 93 CO -0.01 0.54 0.20 -0.09 -1.50 0.00 0.00 178.83 177.98 1wnj h ARG 94 N 0.19 0.00 -0.48 1.46 2.43 -1.00 -1.75 114.38 115.23 1wnj h ARG 94 Ca 0.07 0.00 -0.06 0.00 -0.81 0.00 0.00 59.98 59.18 1wnj h ARG 94 Cb 0.35 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 29.87 1wnj h ARG 94 CO 0.01 0.00 0.04 0.00 -1.51 0.00 0.00 179.97 178.50 1wnj h ALA 95 N 1.82 1.17 -0.46 2.80 0.00 -0.77 -2.75 119.26 121.07 1wnj h ALA 95 Ca 0.11 -0.24 0.04 0.00 0.00 0.00 0.00 54.91 54.83 1wnj h ALA 95 Cb 0.51 -0.19 -0.04 0.00 0.00 0.00 0.00 17.79 18.07 1wnj h ALA 95 CO -0.00 0.55 0.21 0.87 0.00 0.00 0.00 179.25 180.87 1wnj h LYS 96 N 0.73 0.41 -0.82 0.00 1.57 -1.37 -2.22 116.57 114.86 1wnj h LYS 96 Ca 0.15 -0.02 0.09 0.00 -1.87 0.00 0.00 60.65 58.99 1wnj h LYS 96 Cb 0.39 -0.09 -0.07 0.00 0.08 0.00 0.00 32.23 32.54 1wnj h LYS 96 CO 0.01 0.27 0.47 1.15 -0.57 0.00 0.00 179.45 180.78 1wnj h THR 97 N 0.42 0.92 0.00 -0.16 2.02 -1.55 0.34 112.91 114.89 1wnj h THR 97 Ca 0.20 -0.27 -0.07 0.00 0.77 0.00 0.00 66.41 67.04 1wnj h THR 97 Cb 0.14 0.06 -0.01 0.00 -1.74 0.00 0.00 68.15 66.60 1wnj h THR 97 CO -0.16 0.15 -0.34 1.23 0.37 0.00 0.00 175.52 176.76 1wnj h GLY 98 N 0.79 0.00 1.39 2.16 0.00 -1.35 0.85 103.07 106.92 1wnj h GLY 98 Ca 0.39 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.72 1wnj h GLY 98 CO -0.24 0.00 -0.48 -0.84 0.00 0.00 0.00 176.54 174.98 1wnj h THR 99 N 0.00 0.00 0.00 4.70 2.02 -0.44 -3.36 112.91 115.82 1wnj h THR 99 Ca -0.00 -0.60 -0.11 0.00 0.77 0.00 0.00 66.41 66.47 1wnj h THR 99 Cb 0.79 1.29 -0.02 0.00 -1.74 0.00 0.00 68.15 68.47 1wnj h THR 99 CO 0.04 0.00 -1.94 0.47 0.37 0.00 0.00 175.52 174.46 1wnj n ASP 100 N -2.30 0.88 -0.11 4.18 8.00 1.00 -4.40 116.55 123.79 1wnj n ASP 100 Ca 0.03 0.00 0.27 0.00 0.71 0.00 0.00 54.79 55.80 1wnj n ASP 100 Cb 0.46 1.48 0.71 0.00 -0.02 0.00 0.00 41.12 43.75 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 -0.71 -1.24 1.57 -1.00 0.71 116.57 115.90 1wnj h LYS 101 Ca -0.17 0.00 -0.04 0.00 -1.87 0.00 0.00 60.65 58.57 1wnj h LYS 101 Cb 1.27 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 33.55 1wnj h LYS 101 CO 0.01 0.00 0.29 0.00 -0.57 0.00 0.00 179.45 179.18 1wnj h THR 102 N 0.00 1.24 0.66 -0.16 1.03 -1.84 -0.92 112.91 112.93 1wnj h THR 102 Ca 0.38 -0.75 -0.03 0.00 -0.01 0.00 0.00 66.41 65.99 1wnj h THR 102 Cb 1.72 0.38 0.01 0.00 -1.07 0.00 0.00 68.15 69.19 1wnj h THR 102 CO -0.00 0.30 -0.31 -0.07 -0.01 0.00 0.00 175.52 175.43 1wnj h LEU 103 N 1.03 -0.75 -2.08 0.00 3.38 -1.15 -1.08 115.31 114.67 1wnj h LEU 103 Ca 0.24 0.03 0.04 0.00 0.09 0.00 0.00 57.88 58.27 1wnj h LEU 103 Cb 0.19 0.19 -0.00 0.00 0.09 0.00 0.00 40.66 41.13 1wnj h LEU 103 CO -0.02 -0.42 0.10 1.62 0.09 0.00 0.00 178.44 179.80 1wnj h VAL 104 N -1.10 0.83 -0.72 1.22 3.04 -1.63 -0.74 116.25 117.15 1wnj h VAL 104 Ca -0.09 0.00 -0.06 0.00 -1.01 0.00 0.00 66.70 65.54 1wnj h VAL 104 Cb 0.67 0.93 -0.03 0.00 -2.01 0.00 0.00 31.29 30.86 1wnj h VAL 104 CO 0.15 0.00 0.22 0.50 -1.01 0.00 0.00 177.57 177.42 1wnj h LYS 105 N 0.00 1.12 -0.66 4.17 3.11 -0.72 0.92 116.57 124.51 1wnj h LYS 105 Ca 0.06 -0.24 0.15 0.00 -2.81 0.00 0.00 60.65 57.81 1wnj h LYS 105 Cb 0.25 -0.16 -0.04 0.00 -1.00 0.00 0.00 32.23 31.28 1wnj h LYS 105 CO -0.00 0.96 0.45 0.93 -2.81 0.00 0.00 179.45 178.98 1wnj h GLU 106 N 1.07 0.23 0.00 1.90 5.08 0.17 -2.12 114.58 120.91 1wnj h GLU 106 Ca 0.23 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.58 1wnj h GLU 106 Cb 0.31 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.51 1wnj h GLU 106 CO -0.01 0.15 -0.32 0.28 -1.00 0.00 0.00 179.01 178.11 1wnj h VAL 107 N 0.24 0.00 0.00 3.13 2.07 -1.46 -3.40 116.25 116.83 1wnj h VAL 107 Ca 0.32 -1.00 0.00 0.00 0.82 0.00 0.00 66.70 66.84 1wnj h VAL 107 Cb 0.92 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.69 1wnj h VAL 107 CO -0.07 0.00 0.00 0.52 0.02 0.00 0.00 177.57 178.04 1wnj n VAL 108 N -4.67 0.47 0.12 2.57 0.31 0.27 -4.55 118.33 112.85 1wnj n VAL 108 Ca -0.05 0.00 0.06 0.00 -0.01 0.00 0.00 64.34 64.34 1wnj n VAL 108 Cb 0.17 -0.69 0.30 0.00 -0.91 0.00 0.00 33.84 32.71 1wnj n VAL 108 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1wnj n GLN 109 N 0.47 0.07 -0.91 5.55 1.13 -0.81 -1.38 117.38 121.50 1wnj n GLN 109 Ca 0.00 0.52 -0.17 0.00 -1.94 0.00 0.00 57.00 55.41 1wnj n GLN 109 Cb 0.30 -1.96 0.14 0.00 0.11 0.00 0.00 30.24 28.83 1wnj n GLN 109 CO 0.00 0.00 0.00 -1.71 -1.44 0.00 0.00 177.06 173.91 1wnj n ASN 110 N -1.90 3.62 -4.35 1.08 5.15 -1.26 -4.95 115.26 112.66 1wnj n ASN 110 Ca -0.01 -3.18 -0.29 0.00 -0.60 0.00 0.00 54.58 50.50 1wnj n ASN 110 Cb 0.23 -0.75 0.18 0.00 -0.53 0.00 0.00 39.78 38.92 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 -2.47 1.69 0.00 1.20 -0.12 -0.48 -4.31 117.98 113.49 1wnj s PHE 111 Ca 0.43 0.63 0.00 0.00 -0.05 0.00 0.00 56.93 57.94 1wnj s PHE 111 Cb 0.36 -3.57 0.00 0.00 -0.63 0.00 0.00 43.02 39.18 1wnj s PHE 111 CO 0.08 -2.90 0.00 0.00 -0.05 0.00 0.00 175.22 172.35 1wnj n ALA 112 N -4.08 2.56 -3.83 1.99 0.00 0.24 -4.71 120.51 112.68 1wnj n ALA 112 Ca 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.50 1wnj n ALA 112 Cb 0.59 0.41 0.01 0.00 0.00 0.00 0.00 19.45 20.46 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 -1.92 1.48 0.30 0.00 3.01 -1.25 -5.03 119.74 116.34 1wnj s LYS 113 Ca 0.00 -0.91 0.03 0.00 -1.01 0.00 0.00 55.97 54.07 1wnj s LYS 113 Cb 0.00 0.44 -0.05 0.00 -1.01 0.00 0.00 37.83 37.21 1wnj s LYS 113 CO 0.00 -0.69 0.10 -1.83 0.51 0.00 0.00 175.35 173.44 1wnj s GLU 114 N -2.64 1.57 -0.00 1.68 -1.05 -1.26 -1.91 118.70 115.08 1wnj s GLU 114 Ca 0.17 -1.87 -0.11 0.00 -0.15 0.00 0.00 54.97 53.01 1wnj s GLU 114 Cb -0.03 -0.47 0.01 0.00 -0.44 0.00 0.00 34.13 33.20 1wnj s GLU 114 CO 0.06 -0.30 0.21 0.12 0.95 0.00 0.00 175.26 176.30 1wnj s PHE 115 N -3.53 -0.06 -0.13 4.83 2.19 0.06 -4.90 117.98 116.45 1wnj s PHE 115 Ca 0.36 0.04 0.02 0.00 0.33 0.00 0.00 56.93 57.67 1wnj s PHE 115 Cb 0.07 0.02 0.01 0.00 -1.31 0.00 0.00 43.02 41.81 1wnj s PHE 115 CO 0.15 -0.33 -0.17 0.08 1.83 0.00 0.00 175.22 176.78 1wnj s VAL 116 N -1.36 1.67 0.06 3.12 1.01 -1.26 -0.80 120.40 122.84 1wnj s VAL 116 Ca -0.14 -0.74 0.09 0.00 0.00 0.00 0.00 61.98 61.19 1wnj s VAL 116 Cb -0.07 -1.52 -0.03 0.00 0.00 0.00 0.00 36.38 34.77 1wnj s VAL 116 CO 0.03 0.47 -0.24 -0.63 0.00 0.00 0.00 175.10 174.73 1wnj s ILE 117 N 1.04 1.95 0.00 2.22 1.01 -0.26 -4.97 121.20 122.19 1wnj s ILE 117 Ca -0.04 -1.40 0.00 0.00 0.00 0.00 0.00 60.65 59.21 1wnj s ILE 117 Cb -0.15 -1.70 0.00 0.00 0.01 0.00 0.00 42.46 40.63 1wnj s ILE 117 CO -0.04 0.22 0.00 -1.54 0.00 0.00 0.00 174.94 173.59 1wnj n SER 118 N 1.59 0.00 -4.08 3.58 3.41 -1.26 -1.10 113.62 115.77 1wnj n SER 118 Ca -0.17 -0.15 -0.11 0.00 -0.26 0.00 0.00 58.87 58.18 1wnj n SER 118 Cb 0.53 0.00 -0.11 0.00 -0.26 0.00 0.00 64.21 64.37 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 0.75 0.22 4.04 -1.08 -1.26 -4.05 116.67 115.30 1wnj s ASP 119 Ca 0.00 -0.74 -0.08 0.00 -0.52 0.00 0.00 52.55 51.21 1wnj s ASP 119 Cb 0.00 0.09 0.36 0.00 -1.46 0.00 0.00 42.92 41.91 1wnj s ASP 119 CO 0.00 -0.36 1.69 -0.09 0.52 0.00 0.00 175.17 176.93 1wnj h ARG 120 N 3.88 0.24 -0.65 4.34 2.43 -1.98 -0.32 114.38 122.33 1wnj h ARG 120 Ca -0.35 -0.01 -0.05 0.00 -0.81 0.00 0.00 59.98 58.76 1wnj h ARG 120 Cb 1.18 -0.06 -0.03 0.00 -0.42 0.00 0.00 29.97 30.65 1wnj h ARG 120 CO 0.52 0.16 0.21 0.87 -1.51 0.00 0.00 179.97 180.22 1wnj h LYS 121 N 0.25 0.98 0.00 0.20 1.57 -1.97 -1.18 116.57 116.43 1wnj h LYS 121 Ca 0.35 -0.19 -0.05 0.00 -1.87 0.00 0.00 60.65 58.90 1wnj h LYS 121 Cb 0.56 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.71 1wnj h LYS 121 CO -0.46 0.83 -0.25 1.49 -0.57 0.00 0.00 179.45 180.50 1wnj h GLU 122 N 0.95 0.00 0.00 3.15 4.57 -1.76 -3.08 114.58 118.42 1wnj h GLU 122 Ca 0.21 0.00 -0.08 0.00 -1.18 0.00 0.00 59.36 58.32 1wnj h GLU 122 Cb 0.25 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 28.83 1wnj h GLU 122 CO -0.01 0.25 -0.36 1.25 -1.18 0.00 0.00 179.01 178.95 1wnj h LEU 123 N 0.00 0.00 -9.34 1.64 7.12 0.11 -3.46 115.31 111.39 1wnj h LEU 123 Ca -0.00 0.00 -0.55 0.00 0.13 0.00 0.00 57.88 57.46 1wnj h LEU 123 Cb 0.82 0.00 -0.00 0.00 -0.53 0.00 0.00 40.66 40.95 1wnj h LEU 123 CO 0.03 0.36 0.91 -1.61 -0.13 0.00 0.00 178.44 178.01 1wnj s GLU 124 N -3.06 4.25 0.26 1.25 2.02 -0.81 -4.88 118.70 117.73 1wnj s GLU 124 Ca 0.05 2.02 0.17 0.00 0.02 0.00 0.00 54.97 57.23 1wnj s GLU 124 Cb 0.07 -3.68 0.95 0.00 0.10 0.00 0.00 34.13 31.57 1wnj s GLU 124 CO 0.72 -0.66 1.54 0.39 0.02 0.00 0.00 175.26 177.26 1wnj n GLU 125 N 5.88 0.11 0.14 1.61 -0.58 -1.26 -3.18 120.64 123.37 1wnj n GLU 125 Ca 0.14 0.61 -0.08 0.00 -0.42 0.00 0.00 57.16 57.42 1wnj n GLU 125 Cb 0.43 -1.87 -0.04 0.00 -0.57 0.00 0.00 31.44 29.39 1wnj n GLU 125 CO 0.00 0.00 0.00 0.22 -0.48 0.00 0.00 177.13 176.87 1wnj h ASP 126 N 0.00 -0.55 1.23 1.62 3.58 -1.94 -2.73 116.42 117.62 1wnj h ASP 126 Ca 0.00 0.04 -0.11 0.00 0.42 0.00 0.00 57.03 57.38 1wnj h ASP 126 Cb 0.00 0.17 -0.02 0.00 1.72 0.00 0.00 39.33 41.21 1wnj h ASP 126 CO 0.00 -0.29 -0.51 2.19 -2.88 0.00 0.00 179.24 177.75 1wnj h PHE 127 N -0.45 0.00 -0.94 0.28 -0.00 -1.88 -3.05 116.94 110.90 1wnj h PHE 127 Ca -0.03 0.00 0.20 0.00 -0.00 0.00 0.00 57.97 58.13 1wnj h PHE 127 Cb 0.38 0.00 -0.11 0.00 -0.00 0.00 0.00 35.95 36.22 1wnj h PHE 127 CO -0.08 0.51 0.52 0.82 -0.00 0.00 0.00 178.31 180.08 1wnj h ILE 128 N 0.00 0.63 0.31 0.88 2.04 -1.59 -0.67 117.51 119.11 1wnj h ILE 128 Ca -0.01 -0.21 0.00 0.00 1.00 0.00 0.00 64.86 65.64 1wnj h ILE 128 Cb 1.26 -0.04 -0.02 0.00 -0.74 0.00 0.00 36.82 37.27 1wnj h ILE 128 CO 0.07 0.11 -0.34 0.11 0.00 0.00 0.00 178.15 178.10 1wnj h LYS 129 N 0.62 -0.67 -0.17 2.37 1.57 -1.36 0.21 116.57 119.14 1wnj h LYS 129 Ca 0.56 0.05 -0.10 0.00 -1.87 0.00 0.00 60.65 59.29 1wnj h LYS 129 Cb 0.94 0.15 -0.01 0.00 0.08 0.00 0.00 32.23 33.39 1wnj h LYS 129 CO -0.43 -0.44 -0.32 1.03 -0.57 0.00 0.00 179.45 178.72 1wnj h SER 130 N -0.69 0.34 0.27 0.86 0.87 -1.53 -1.57 113.55 112.09 1wnj h SER 130 Ca -0.01 -0.12 -0.01 0.00 -1.23 0.00 0.00 61.79 60.41 1wnj h SER 130 Cb 0.64 -0.09 0.00 0.00 -0.44 0.00 0.00 62.40 62.51 1wnj h SER 130 CO -0.08 0.65 -0.13 -0.08 -0.53 0.00 0.00 176.83 176.66 1wnj h GLU 131 N 0.29 -0.35 -0.90 2.24 4.57 -0.68 0.98 114.58 120.73 1wnj h GLU 131 Ca 0.04 0.02 0.01 0.00 -1.18 0.00 0.00 59.36 58.25 1wnj h GLU 131 Cb 0.71 0.08 -0.05 0.00 -0.16 0.00 0.00 28.75 29.33 1wnj h GLU 131 CO 0.05 -0.20 0.60 -0.07 -1.18 0.00 0.00 179.01 178.21 1wnj h LEU 132 N -0.41 1.03 0.23 1.64 3.38 -0.53 0.33 115.31 120.98 1wnj h LEU 132 Ca -0.04 -0.02 -0.01 0.00 0.09 0.00 0.00 57.88 57.90 1wnj h LEU 132 Cb 0.31 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 40.81 1wnj h LEU 132 CO 0.06 0.74 -0.11 0.11 0.09 0.00 0.00 178.44 179.34 1wnj h LYS 133 N 1.22 -0.30 -0.38 1.13 1.57 -1.09 -0.96 116.57 117.76 1wnj h LYS 133 Ca 0.33 0.02 -0.01 0.00 -1.87 0.00 0.00 60.65 59.13 1wnj h LYS 133 Cb -0.13 0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.23 1wnj h LYS 133 CO -0.08 -0.10 0.21 0.87 -0.57 0.00 0.00 179.45 179.78 1wnj h LYS 134 N -0.44 0.53 0.00 3.15 1.57 -0.48 -0.46 116.57 120.44 1wnj h LYS 134 Ca -0.03 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.69 1wnj h LYS 134 Cb 0.33 -0.10 0.00 0.00 0.08 0.00 0.00 32.23 32.54 1wnj h LYS 134 CO 0.05 0.43 0.00 0.00 -0.57 0.00 0.00 179.45 179.36 1wnj n ALA 135 N -2.25 2.08 0.29 3.86 0.00 0.08 -3.20 120.51 121.37 1wnj n ALA 135 Ca -0.00 -0.10 0.14 0.00 0.00 0.00 0.00 53.44 53.48 1wnj n ALA 135 Cb 0.08 -1.25 0.85 0.00 0.00 0.00 0.00 19.45 19.13 1wnj n ALA 135 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 1wnj h GLY 136 N 2.43 0.00 -7.60 0.00 0.00 0.36 -3.29 103.07 94.98 1wnj h GLY 136 Ca 0.00 0.00 -0.71 0.00 0.00 0.00 0.00 47.33 46.62 1wnj h GLY 136 CO 0.00 0.00 -0.28 -0.32 0.00 0.00 0.00 176.54 175.94 1wnj s GLY 137 N -4.10 2.55 -0.21 4.60 0.00 -1.19 -5.00 107.32 103.97 1wnj s GLY 137 Ca -0.05 -3.29 -0.04 0.00 0.00 0.00 0.00 44.72 41.34 1wnj s GLY 137 CO 0.58 1.13 0.24 0.00 0.00 0.00 0.00 173.10 175.04 1wnj s ALA 138 N -0.06 -0.35 -0.26 3.20 0.00 -1.24 -5.08 121.76 117.97 1wnj s ALA 138 Ca 0.17 0.31 -0.02 0.00 0.00 0.00 0.00 51.96 52.42 1wnj s ALA 138 Cb -0.18 -1.36 0.12 0.00 0.00 0.00 0.00 23.12 21.70 1wnj s ALA 138 CO -0.04 -1.22 0.25 1.21 0.00 0.00 0.00 175.76 175.96 1wnj s ASN 139 N 2.35 1.78 -0.29 0.00 3.84 -1.26 -5.11 114.94 116.25 1wnj s ASN 139 Ca 0.07 -0.62 -0.02 0.00 0.21 0.00 0.00 52.86 52.50 1wnj s ASN 139 Cb -0.16 0.37 0.09 0.00 -0.55 0.00 0.00 41.25 41.01 1wnj s ASN 139 CO -0.12 -0.37 0.10 -0.31 -2.79 0.00 0.00 177.10 173.60 1wnj s TYR 140 N 2.32 1.13 0.65 0.43 2.02 -1.26 -5.14 117.35 117.50 1wnj s TYR 140 Ca 0.09 -1.31 -0.08 0.00 -0.37 0.00 0.00 57.07 55.39 1wnj s TYR 140 Cb -0.15 -1.34 0.02 0.00 -0.40 0.00 0.00 41.96 40.10 1wnj s TYR 140 CO -0.26 -0.82 0.99 0.34 -1.57 0.00 0.00 175.55 174.22 1wnj s ASP 141 N 1.82 5.39 -0.07 2.29 2.15 -1.26 -5.13 116.67 121.86 1wnj s ASP 141 Ca 0.08 0.81 -0.05 0.00 0.43 0.00 0.00 52.55 53.82 1wnj s ASP 141 Cb -0.17 -1.67 0.03 0.00 -0.30 0.00 0.00 42.92 40.81 1wnj s ASP 141 CO -0.27 -1.26 0.18 0.00 -0.17 0.00 0.00 175.17 173.65 1wnj s ALA 142 N -3.16 -0.42 -0.39 3.66 0.00 -1.26 -5.13 121.76 115.06 1wnj s ALA 142 Ca 0.56 0.62 0.02 0.00 0.00 0.00 0.00 51.96 53.16 1wnj s ALA 142 Cb -0.11 -0.38 0.12 0.00 0.00 0.00 0.00 23.12 22.75 1wnj s ALA 142 CO 0.47 -0.12 0.17 -0.65 0.00 0.00 0.00 175.76 175.63 1wnj s GLN 143 N 0.53 1.23 -1.45 0.00 -0.21 -1.26 -4.82 119.66 113.67 1wnj s GLN 143 Ca -0.04 -1.78 -0.09 0.00 0.02 0.00 0.00 55.36 53.47 1wnj s GLN 143 Cb -0.05 -2.50 0.03 0.00 1.00 0.00 0.00 33.01 31.49 1wnj s GLN 143 CO -0.03 -1.07 0.91 2.41 -2.12 0.00 0.00 175.29 175.40 1wnj n THR 144 N 4.00 -2.30 1.29 -0.19 -1.04 -1.26 -5.39 114.28 109.39 1wnj n THR 144 Ca 0.04 0.00 0.10 0.00 -2.04 0.00 0.00 64.05 62.16 1wnj n THR 144 Cb 0.38 -3.38 0.61 0.00 -1.82 0.00 0.00 70.33 66.12 1wnj n THR 144 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81