#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 0.31 -3.77 -0.61 3.06 -1.26 -4.93 119.36 112.16 1wnj n ILE 2 Ca 0.00 -0.26 -0.11 0.00 -2.50 0.00 0.00 62.75 59.89 1wnj n ILE 2 Cb 0.00 -1.86 -0.07 0.00 0.54 0.00 0.00 39.64 38.25 1wnj n ILE 2 CO 0.00 0.00 0.00 -0.13 -2.50 0.00 0.00 176.55 173.92 1wnj s ARG 3 N 5.64 0.83 0.36 9.51 0.52 -1.26 -5.11 118.95 129.44 1wnj s ARG 3 Ca 1.04 -0.63 0.03 0.00 -0.52 0.00 0.00 55.73 55.65 1wnj s ARG 3 Cb -0.73 0.35 -0.04 0.00 0.52 0.00 0.00 34.95 35.06 1wnj s ARG 3 CO 0.48 -0.27 0.10 1.41 0.02 0.00 0.00 175.30 177.03 1wnj s MET 4 N -2.96 1.76 -1.15 3.54 1.75 -1.26 -5.05 119.30 115.94 1wnj s MET 4 Ca -0.02 -2.03 -0.22 0.00 -1.25 0.00 0.00 55.69 52.17 1wnj s MET 4 Cb 0.01 -0.69 -0.05 0.00 2.84 0.00 0.00 34.83 36.93 1wnj s MET 4 CO -0.06 -0.34 1.89 0.00 -0.65 0.00 0.00 175.02 175.86 1wnj s ALA 5 N -3.30 2.03 0.81 4.11 0.00 -1.26 -4.95 121.76 119.20 1wnj s ALA 5 Ca 0.30 -2.16 -0.12 0.00 0.00 0.00 0.00 51.96 49.98 1wnj s ALA 5 Cb 0.06 -4.65 0.08 0.00 0.00 0.00 0.00 23.12 18.61 1wnj s ALA 5 CO 0.15 -4.82 1.15 0.99 0.00 0.00 0.00 175.76 173.23 1wnj s THR 6 N 9.66 2.47 0.15 0.00 2.01 -1.26 -5.06 115.64 123.61 1wnj s THR 6 Ca 0.66 0.18 0.00 0.00 0.31 0.00 0.00 61.69 62.84 1wnj s THR 6 Cb -0.01 -2.51 -0.00 0.00 0.01 0.00 0.00 72.50 69.99 1wnj s THR 6 CO 0.09 -0.17 0.02 2.29 -0.69 0.00 0.00 174.62 176.16 1wnj n LYS 7 N -3.47 1.32 -4.10 4.92 2.85 0.23 -5.02 118.16 114.88 1wnj n LYS 7 Ca 0.12 -1.15 -0.15 0.00 -1.05 0.00 0.00 58.31 56.08 1wnj n LYS 7 Cb 0.52 0.42 -0.12 0.00 -0.65 0.00 0.00 35.03 35.20 1wnj n LYS 7 CO 0.00 0.00 0.00 0.96 -0.05 0.00 0.00 177.40 178.31 1wnj s ILE 8 N -1.75 0.67 -1.18 0.58 -0.00 -1.26 -3.26 121.20 115.00 1wnj s ILE 8 Ca 0.02 -1.08 -0.07 0.00 -0.00 0.00 0.00 60.65 59.53 1wnj s ILE 8 Cb 0.00 -0.71 0.24 0.00 -0.00 0.00 0.00 42.46 41.99 1wnj s ILE 8 CO 0.02 -0.31 1.65 -0.67 -0.00 0.00 0.00 174.94 175.63 1wnj n ASP 9 N 1.53 5.71 -0.09 4.36 -0.08 -0.71 -4.83 116.55 122.44 1wnj n ASP 9 Ca -0.22 -3.24 0.11 0.00 -1.51 0.00 0.00 54.79 49.93 1wnj n ASP 9 Cb 0.55 -1.39 0.47 0.00 2.34 0.00 0.00 41.12 43.09 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 5.72 0.45 -0.32 -0.67 2.10 -1.97 0.77 116.57 122.65 1wnj h LYS 10 Ca 0.29 -0.03 -0.16 0.00 -2.00 0.00 0.00 60.65 58.76 1wnj h LYS 10 Cb 0.65 -0.10 -0.01 0.00 -0.90 0.00 0.00 32.23 31.87 1wnj h LYS 10 CO 1.45 0.30 -0.43 0.93 -2.00 0.00 0.00 179.45 179.70 1wnj h GLU 11 N 0.47 0.81 -0.00 0.07 3.07 -1.98 0.26 114.58 117.28 1wnj h GLU 11 Ca 0.28 -0.45 -0.02 0.00 -0.50 0.00 0.00 59.36 58.67 1wnj h GLU 11 Cb 0.47 0.02 0.00 0.00 -0.84 0.00 0.00 28.75 28.41 1wnj h GLU 11 CO -0.08 1.08 -0.07 0.00 -1.40 0.00 0.00 179.01 178.54 1wnj h ALA 12 N 0.85 0.01 -0.70 3.43 0.00 -1.87 -3.23 119.26 117.74 1wnj h ALA 12 Ca 0.04 -0.42 -0.03 0.00 0.00 0.00 0.00 54.91 54.51 1wnj h ALA 12 Cb 1.00 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.76 1wnj h ALA 12 CO 0.10 -0.05 0.34 0.00 0.00 0.00 0.00 179.25 179.63 1wnj h ARG 14 N 1.00 0.20 0.26 0.00 1.12 -0.58 -1.07 114.38 115.30 1wnj h ARG 14 Ca 0.24 -0.03 0.00 0.00 -1.11 0.00 0.00 59.98 59.08 1wnj h ARG 14 Cb 0.11 -0.03 -0.02 0.00 -0.01 0.00 0.00 29.97 30.01 1wnj h ARG 14 CO -0.03 0.26 -0.24 0.00 -3.11 0.00 0.00 179.97 176.85 1wnj h ALA 15 N 1.77 -0.50 -0.34 2.80 0.00 -1.39 0.22 119.26 121.82 1wnj h ALA 15 Ca 0.05 -0.08 -0.17 0.00 0.00 0.00 0.00 54.91 54.70 1wnj h ALA 15 Cb 0.21 0.34 -0.00 0.00 0.00 0.00 0.00 17.79 18.33 1wnj h ALA 15 CO 0.01 -0.81 -0.47 0.00 0.00 0.00 0.00 179.25 177.98 1wnj h ALA 16 N 0.14 0.51 -0.77 0.00 0.00 -1.57 -2.95 119.26 114.62 1wnj h ALA 16 Ca -0.01 -0.49 0.08 0.00 0.00 0.00 0.00 54.91 54.50 1wnj h ALA 16 Cb 0.48 -0.10 -0.07 0.00 0.00 0.00 0.00 17.79 18.10 1wnj h ALA 16 CO -0.04 0.68 0.43 -0.92 0.00 0.00 0.00 179.25 179.40 1wnj h TYR 17 N 0.72 0.79 -0.57 0.00 5.03 -1.07 -2.35 116.97 119.51 1wnj h TYR 17 Ca 0.04 0.03 0.04 0.00 2.58 0.00 0.00 58.73 61.42 1wnj h TYR 17 Cb 1.08 -0.24 -0.04 0.00 1.55 0.00 0.00 36.73 39.07 1wnj h TYR 17 CO 0.07 0.34 0.31 -0.97 -1.32 0.00 0.00 178.16 176.59 1wnj h ASN 18 N 0.75 0.47 0.67 -2.11 -1.24 -0.38 0.30 115.58 114.04 1wnj h ASN 18 Ca 0.36 0.02 -0.03 0.00 0.71 0.00 0.00 56.30 57.36 1wnj h ASN 18 Cb 0.30 -0.07 0.00 0.00 0.73 0.00 0.00 38.32 39.28 1wnj h ASN 18 CO -0.23 0.32 -0.34 -0.07 -1.29 0.00 0.00 177.43 175.82 1wnj h LEU 19 N 0.60 -0.83 -1.94 0.34 4.07 -1.45 -1.92 115.31 114.18 1wnj h LEU 19 Ca 0.24 0.03 0.05 0.00 0.08 0.00 0.00 57.88 58.29 1wnj h LEU 19 Cb 0.11 0.22 -0.01 0.00 1.08 0.00 0.00 40.66 42.06 1wnj h LEU 19 CO -0.15 -0.57 0.15 0.58 -1.08 0.00 0.00 178.44 177.38 1wnj h VAL 20 N -0.93 0.93 0.00 1.22 2.07 -1.12 0.75 116.25 119.17 1wnj h VAL 20 Ca -0.09 -0.02 -0.11 0.00 0.82 0.00 0.00 66.70 67.30 1wnj h VAL 20 Cb 0.72 0.85 -0.02 0.00 -1.52 0.00 0.00 31.29 31.33 1wnj h VAL 20 CO 0.14 0.01 -0.50 -0.09 0.02 0.00 0.00 177.57 177.15 1wnj h ARG 21 N 0.07 0.00 -7.22 1.57 1.12 -0.38 -3.44 114.38 106.11 1wnj h ARG 21 Ca 0.10 0.00 -0.51 0.00 -1.11 0.00 0.00 59.98 58.46 1wnj h ARG 21 Cb 0.30 0.00 0.10 0.00 -0.01 0.00 0.00 29.97 30.36 1wnj h ARG 21 CO -0.01 0.50 0.37 0.34 -3.11 0.00 0.00 179.97 178.06 1wnj s ASP 22 N -6.66 5.23 0.25 -3.80 -1.08 0.26 -4.98 116.67 105.89 1wnj s ASP 22 Ca -0.01 1.91 0.23 0.00 -0.52 0.00 0.00 52.55 54.17 1wnj s ASP 22 Cb 0.12 -2.54 0.22 0.00 -1.46 0.00 0.00 42.92 39.26 1wnj s ASP 22 CO 0.73 -1.55 1.30 0.44 0.52 0.00 0.00 175.17 176.61 1wnj h ASP 23 N -0.03 0.00 -0.02 -0.34 5.19 -1.89 -3.36 116.42 115.98 1wnj h ASP 23 Ca -0.46 -0.05 0.00 0.00 -0.62 0.00 0.00 57.03 55.90 1wnj h ASP 23 Cb 1.24 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.75 1wnj h ASP 23 CO 0.55 0.02 -0.17 0.61 -3.12 0.00 0.00 179.24 177.14 1wnj n GLY 24 N 1.20 0.07 3.74 2.75 0.00 -1.26 -5.01 105.19 106.68 1wnj n GLY 24 Ca 0.02 -0.46 -0.41 0.00 0.00 0.00 0.00 46.02 45.17 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 -1.61 6.91 0.33 1.61 0.15 -1.26 -4.92 113.70 114.91 1wnj s SER 25 Ca 0.16 2.42 0.17 0.00 0.70 0.00 0.00 55.95 59.40 1wnj s SER 25 Cb 0.13 -2.62 0.41 0.00 -1.71 0.00 0.00 66.02 62.24 1wnj s SER 25 CO 0.30 -0.50 1.60 0.00 1.20 0.00 0.00 173.24 175.84 1wnj h ALA 26 N 5.06 0.84 -2.23 5.45 0.00 -1.95 -3.42 119.26 123.01 1wnj h ALA 26 Ca -0.45 -0.39 -0.56 0.00 0.00 0.00 0.00 54.91 53.50 1wnj h ALA 26 Cb 1.22 -0.07 -0.04 0.00 0.00 0.00 0.00 17.79 18.90 1wnj h ALA 26 CO 0.75 0.54 0.68 0.08 0.00 0.00 0.00 179.25 181.30 1wnj s VAL 27 N -3.30 4.57 -0.03 0.00 1.01 -1.26 -4.42 120.40 116.97 1wnj s VAL 27 Ca 0.02 1.86 0.08 0.00 0.00 0.00 0.00 61.98 63.94 1wnj s VAL 27 Cb 0.09 -4.20 -0.11 0.00 0.00 0.00 0.00 36.38 32.16 1wnj s VAL 27 CO 0.71 -0.04 0.12 2.30 0.00 0.00 0.00 175.10 178.19 1wnj n ILE 28 N 4.78 0.19 -4.22 2.22 -6.64 -0.14 -4.11 119.36 111.44 1wnj n ILE 28 Ca 0.10 -0.23 -0.18 0.00 -1.77 0.00 0.00 62.75 60.68 1wnj n ILE 28 Cb 0.47 -0.10 -0.11 0.00 -1.44 0.00 0.00 39.64 38.46 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 -2.42 1.32 0.14 4.28 1.48 -0.66 -0.97 118.94 122.12 1wnj s TRP 29 Ca -0.03 -0.55 -0.01 0.00 -1.06 0.00 0.00 56.10 54.45 1wnj s TRP 29 Cb 0.04 -0.71 -0.04 0.00 -1.16 0.00 0.00 33.47 31.60 1wnj s TRP 29 CO 0.32 0.11 0.06 0.08 -4.06 0.00 0.00 176.95 173.46 1wnj s VAL 30 N -1.98 0.13 0.22 -0.66 1.01 0.34 -1.06 120.40 118.40 1wnj s VAL 30 Ca 0.06 -1.93 0.08 0.00 0.00 0.00 0.00 61.98 60.19 1wnj s VAL 30 Cb -0.06 -2.11 -0.05 0.00 0.00 0.00 0.00 36.38 34.16 1wnj s VAL 30 CO 0.02 -0.41 -0.13 0.42 0.00 0.00 0.00 175.10 175.01 1wnj s THR 31 N -4.03 1.77 -0.06 3.92 -4.23 -0.28 -0.68 115.64 112.04 1wnj s THR 31 Ca 0.26 -2.21 0.01 0.00 -1.18 0.00 0.00 61.69 58.57 1wnj s THR 31 Cb 0.07 -2.13 0.02 0.00 1.34 0.00 0.00 72.50 71.80 1wnj s THR 31 CO 0.03 -0.53 -0.06 -0.36 -0.54 0.00 0.00 174.62 173.17 1wnj s PHE 32 N -2.95 0.97 0.44 3.99 0.08 0.07 -0.35 117.98 120.22 1wnj s PHE 32 Ca 0.24 -0.33 0.07 0.00 0.12 0.00 0.00 56.93 57.03 1wnj s PHE 32 Cb -0.00 -0.84 -0.02 0.00 -0.57 0.00 0.00 43.02 41.59 1wnj s PHE 32 CO 0.08 -0.28 0.33 0.15 -0.10 0.00 0.00 175.22 175.40 1wnj s LYS 33 N 1.16 2.39 0.03 0.44 -0.14 0.83 -2.69 119.74 121.76 1wnj s LYS 33 Ca -0.07 -1.71 0.08 0.00 -1.36 0.00 0.00 55.97 52.91 1wnj s LYS 33 Cb -0.14 -2.21 -0.03 0.00 -1.68 0.00 0.00 37.83 33.77 1wnj s LYS 33 CO -0.01 -0.25 -0.24 0.71 -0.76 0.00 0.00 175.35 174.80 1wnj s TYR 34 N -2.56 2.14 -0.04 3.18 1.51 -1.26 -1.22 117.35 119.10 1wnj s TYR 34 Ca 0.44 -0.40 -0.01 0.00 -1.01 0.00 0.00 57.07 56.09 1wnj s TYR 34 Cb -0.01 -1.30 0.03 0.00 -0.11 0.00 0.00 41.96 40.57 1wnj s TYR 34 CO 0.25 0.09 0.04 0.34 -1.11 0.00 0.00 175.55 175.16 1wnj s ASP 35 N -1.09 0.86 0.00 2.29 -1.08 -0.77 -4.93 116.67 111.94 1wnj s ASP 35 Ca 0.10 0.04 0.00 0.00 -0.52 0.00 0.00 52.55 52.17 1wnj s ASP 35 Cb -0.09 -0.17 0.00 0.00 -1.46 0.00 0.00 42.92 41.20 1wnj s ASP 35 CO 0.01 -0.20 0.00 0.61 0.52 0.00 0.00 175.17 176.12 1wnj n GLY 36 N 4.88 0.49 1.43 2.66 0.00 -1.26 -0.31 105.19 113.08 1wnj n GLY 36 Ca -0.12 0.60 0.08 0.00 0.00 0.00 0.00 46.02 46.57 1wnj n GLY 36 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1wnj n SER 37 N 2.16 4.78 -4.07 1.61 7.64 -1.26 -5.03 113.62 119.45 1wnj n SER 37 Ca 0.00 -2.81 -0.10 0.00 1.01 0.00 0.00 58.87 56.97 1wnj n SER 37 Cb 0.00 -0.59 -0.07 0.00 -1.01 0.00 0.00 64.21 62.53 1wnj n SER 37 CO 0.00 0.00 0.00 0.28 -3.01 0.00 0.00 175.04 172.31 1wnj s THR 38 N -2.50 0.01 -0.17 0.44 -1.32 0.57 -0.60 115.64 112.08 1wnj s THR 38 Ca 0.48 -1.64 -0.10 0.00 -1.21 0.00 0.00 61.69 59.22 1wnj s THR 38 Cb 0.36 -2.24 -0.05 0.00 -1.51 0.00 0.00 72.50 69.06 1wnj s THR 38 CO 0.15 -0.07 0.17 -0.63 -2.21 0.00 0.00 174.62 172.03 1wnj s ILE 39 N -4.06 5.41 0.15 5.08 -1.09 -1.20 -1.85 121.20 123.64 1wnj s ILE 39 Ca 0.28 0.27 0.08 0.00 -2.23 0.00 0.00 60.65 59.04 1wnj s ILE 39 Cb 0.03 -3.48 -0.04 0.00 -1.58 0.00 0.00 42.46 37.39 1wnj s ILE 39 CO 0.08 0.48 -0.17 0.68 -1.23 0.00 0.00 174.94 174.78 1wnj s VAL 40 N -0.03 1.69 0.76 2.92 -7.23 -0.36 -1.73 120.40 116.42 1wnj s VAL 40 Ca 0.12 -1.86 -0.11 0.00 -1.81 0.00 0.00 61.98 58.32 1wnj s VAL 40 Cb -0.12 -1.76 0.05 0.00 0.56 0.00 0.00 36.38 35.11 1wnj s VAL 40 CO 0.01 -0.34 1.08 -2.16 -0.31 0.00 0.00 175.10 173.39 1wnj s PRO 41 N -2.75 2.39 0.00 4.82 0.04 -1.26 -0.12 135.00 138.12 1wnj s PRO 41 Ca 0.14 0.77 0.00 0.00 0.04 0.00 0.00 61.00 61.95 1wnj s PRO 41 Cb -0.06 -1.94 0.00 0.00 0.04 0.00 0.00 34.50 32.54 1wnj s PRO 41 CO 0.06 -1.44 0.00 0.41 0.04 0.00 0.00 177.00 176.07 1wnj n GLY 42 N -2.02 7.31 3.51 0.56 0.00 0.52 -4.40 105.19 110.67 1wnj n GLY 42 Ca 0.07 -1.95 -0.29 0.00 0.00 0.00 0.00 46.02 43.85 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 1.14 -0.71 0.10 1.61 0.41 -1.26 -4.49 118.70 115.49 1wnj s GLU 43 Ca 0.00 1.00 0.00 0.00 -0.41 0.00 0.00 54.97 55.56 1wnj s GLU 43 Cb 0.00 -1.57 -0.04 0.00 -1.78 0.00 0.00 34.13 30.74 1wnj s GLU 43 CO 0.00 -3.63 -0.02 1.14 -0.49 0.00 0.00 175.26 172.26 1wnj s GLN 44 N -4.45 0.81 0.12 1.61 0.00 -1.26 -1.12 119.66 115.36 1wnj s GLN 44 Ca 0.68 -1.34 -0.25 0.00 -0.00 0.00 0.00 55.36 54.46 1wnj s GLN 44 Cb -0.25 0.02 0.08 0.00 0.00 0.00 0.00 33.01 32.86 1wnj s GLN 44 CO 0.64 -0.11 1.10 0.20 0.00 0.00 0.00 175.29 177.12 1wnj s GLY 45 N -3.02 -0.04 0.00 2.60 0.00 -0.22 -4.97 107.32 101.67 1wnj s GLY 45 Ca 0.14 -0.09 0.00 0.00 0.00 0.00 0.00 44.72 44.77 1wnj s GLY 45 CO -0.04 2.42 0.23 0.00 0.00 0.00 0.00 173.10 175.71 1wnj n ALA 46 N -0.68 1.66 -3.60 3.20 0.00 -1.26 -0.96 120.51 118.86 1wnj n ALA 46 Ca -0.03 -0.23 -0.23 0.00 0.00 0.00 0.00 53.44 52.95 1wnj n ALA 46 Cb 0.60 0.00 -0.17 0.00 0.00 0.00 0.00 19.45 19.88 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 -0.25 1.31 0.21 0.00 2.56 -1.26 -4.81 118.70 116.47 1wnj s GLU 47 Ca 0.00 -0.25 0.25 0.00 0.00 0.00 0.00 54.97 54.97 1wnj s GLU 47 Cb 0.00 -1.21 0.55 0.00 2.00 0.00 0.00 34.13 35.48 1wnj s GLU 47 CO 0.00 -0.07 1.57 -0.92 -0.56 0.00 0.00 175.26 175.28 1wnj h TYR 48 N 7.30 0.00 -0.79 5.30 5.03 -2.02 -3.21 116.97 128.59 1wnj h TYR 48 Ca -0.33 0.00 0.11 0.00 2.58 0.00 0.00 58.73 61.09 1wnj h TYR 48 Cb 1.16 0.00 -0.05 0.00 1.55 0.00 0.00 36.73 39.39 1wnj h TYR 48 CO 0.49 0.00 0.52 0.37 -1.32 0.00 0.00 178.16 178.22 1wnj h GLN 49 N 0.00 0.66 0.00 1.82 4.15 -2.02 0.19 115.11 119.92 1wnj h GLN 49 Ca 0.00 -0.04 -0.05 0.00 0.77 0.00 0.00 58.65 59.33 1wnj h GLN 49 Cb 0.79 -0.15 -0.01 0.00 0.21 0.00 0.00 27.48 28.32 1wnj h GLN 49 CO 0.00 0.44 -0.26 0.45 -1.93 0.00 0.00 178.83 177.53 1wnj h HIS 50 N 0.68 0.00 0.16 3.99 3.86 -1.99 -3.05 115.15 118.80 1wnj h HIS 50 Ca 0.37 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.57 1wnj h HIS 50 Cb 0.51 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.98 1wnj h HIS 50 CO -0.00 0.26 -0.08 0.35 0.86 0.00 0.00 177.93 179.32 1wnj h PHE 51 N 0.00 -0.20 -0.39 2.45 3.04 -0.79 0.13 116.94 121.18 1wnj h PHE 51 Ca -0.00 -0.00 -0.03 0.00 3.98 0.00 0.00 57.97 61.91 1wnj h PHE 51 Cb 0.48 0.07 -0.02 0.00 2.56 0.00 0.00 35.95 39.04 1wnj h PHE 51 CO 0.00 -0.07 0.10 0.82 -2.02 0.00 0.00 178.31 177.14 1wnj h ILE 52 N -0.28 1.18 -0.06 1.41 5.03 -1.48 -1.30 117.51 122.00 1wnj h ILE 52 Ca -0.02 -0.62 -0.19 0.00 -0.12 0.00 0.00 64.86 63.91 1wnj h ILE 52 Cb 0.22 0.77 -0.00 0.00 -3.03 0.00 0.00 36.82 34.77 1wnj h ILE 52 CO 0.04 0.23 -0.76 1.56 -0.68 0.00 0.00 178.15 178.53 1wnj h GLN 53 N 0.56 0.39 -0.30 2.37 1.08 -1.44 -3.18 115.11 114.59 1wnj h GLN 53 Ca 0.13 -0.34 -0.02 0.00 -1.45 0.00 0.00 58.65 56.97 1wnj h GLN 53 Cb 0.21 0.08 -0.02 0.00 -0.05 0.00 0.00 27.48 27.70 1wnj h GLN 53 CO -0.00 0.99 0.09 1.96 -0.95 0.00 0.00 178.83 180.92 1wnj h GLN 54 N 0.26 0.43 -6.22 1.46 1.08 0.31 -3.44 115.11 109.00 1wnj h GLN 54 Ca -0.04 -0.06 -0.69 0.00 -1.45 0.00 0.00 58.65 56.42 1wnj h GLN 54 Cb 1.35 -0.08 0.02 0.00 -0.05 0.00 0.00 27.48 28.72 1wnj h GLN 54 CO 0.13 0.38 0.92 0.00 -0.95 0.00 0.00 178.83 179.31 1wnj s THR 56 N 3.32 2.19 0.00 0.00 -4.23 -1.26 -5.06 115.64 110.60 1wnj s THR 56 Ca 0.94 -0.21 0.00 0.00 -1.18 0.00 0.00 61.69 61.25 1wnj s THR 56 Cb -0.92 -2.99 0.00 0.00 1.34 0.00 0.00 72.50 69.93 1wnj s THR 56 CO 0.58 0.00 0.33 -0.90 -0.54 0.00 0.00 174.62 174.09 1wnj n ASP 57 N -3.05 0.00 -0.07 3.99 5.75 -1.26 -4.76 116.55 117.15 1wnj n ASP 57 Ca 0.09 0.41 -0.07 0.00 -0.01 0.00 0.00 54.79 55.20 1wnj n ASP 57 Cb 0.61 -0.16 -0.11 0.00 -1.03 0.00 0.00 41.12 40.43 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 -0.97 1.69 -4.55 -1.12 -0.08 -1.26 -4.78 116.55 105.47 1wnj n ASP 58 Ca 0.00 -0.01 -0.34 0.00 -1.51 0.00 0.00 54.79 52.93 1wnj n ASP 58 Cb 0.00 0.77 0.11 0.00 2.34 0.00 0.00 41.12 44.34 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 -2.53 1.43 -3.96 5.18 0.24 -1.26 -3.96 118.33 113.46 1wnj n VAL 59 Ca -0.23 -0.26 -0.35 0.00 -2.04 0.00 0.00 64.34 61.46 1wnj n VAL 59 Cb 0.94 -0.90 -0.12 0.00 -1.47 0.00 0.00 33.84 32.29 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 -3.55 3.68 0.26 7.34 3.03 -1.26 -4.29 118.95 124.16 1wnj s ARG 60 Ca 0.67 -0.48 0.04 0.00 2.03 0.00 0.00 55.73 57.99 1wnj s ARG 60 Cb -0.29 -3.18 -0.05 0.00 -1.03 0.00 0.00 34.95 30.39 1wnj s ARG 60 CO 0.57 -0.02 -0.01 -1.17 -1.13 0.00 0.00 175.30 173.54 1wnj s LEU 61 N 1.12 2.26 0.08 -1.89 2.96 -0.57 -4.93 118.68 117.71 1wnj s LEU 61 Ca 0.03 -1.23 0.04 0.00 -0.22 0.00 0.00 54.13 52.75 1wnj s LEU 61 Cb -0.14 -0.38 -0.03 0.00 0.50 0.00 0.00 46.19 46.13 1wnj s LEU 61 CO 0.02 -0.48 -0.12 -0.36 -1.32 0.00 0.00 176.35 174.09 1wnj s PHE 62 N -3.30 1.11 0.05 5.38 0.40 -1.09 -0.63 117.98 119.91 1wnj s PHE 62 Ca 0.30 -0.54 0.01 0.00 -0.60 0.00 0.00 56.93 56.10 1wnj s PHE 62 Cb 0.06 -0.62 -0.03 0.00 0.51 0.00 0.00 43.02 42.94 1wnj s PHE 62 CO 0.10 0.03 -0.05 0.00 0.70 0.00 0.00 175.22 176.00 1wnj s ALA 63 N -1.76 0.54 -0.11 5.36 0.00 0.31 -0.76 121.76 125.34 1wnj s ALA 63 Ca 0.01 -0.98 0.01 0.00 0.00 0.00 0.00 51.96 50.99 1wnj s ALA 63 Cb -0.07 0.16 0.02 0.00 0.00 0.00 0.00 23.12 23.23 1wnj s ALA 63 CO 0.01 -0.20 -0.11 0.12 0.00 0.00 0.00 175.76 175.59 1wnj s PHE 64 N -2.61 1.66 -0.03 0.00 5.36 0.14 -0.54 117.98 121.96 1wnj s PHE 64 Ca -0.02 -0.79 0.02 0.00 -0.96 0.00 0.00 56.93 55.19 1wnj s PHE 64 Cb -0.02 -1.27 0.00 0.00 -0.34 0.00 0.00 43.02 41.39 1wnj s PHE 64 CO -0.04 -0.47 -0.09 0.08 -1.46 0.00 0.00 175.22 173.25 1wnj s VAL 65 N 1.29 0.75 -0.15 3.12 1.01 -0.76 -0.51 120.40 125.16 1wnj s VAL 65 Ca -0.02 -0.34 -0.29 0.00 0.00 0.00 0.00 61.98 61.33 1wnj s VAL 65 Cb -0.14 -0.68 -0.01 0.00 0.00 0.00 0.00 36.38 35.56 1wnj s VAL 65 CO -0.04 0.24 1.00 -0.60 0.00 0.00 0.00 175.10 175.69 1wnj s ARG 66 N 0.21 4.36 0.34 2.72 3.52 -0.15 -1.78 118.95 128.18 1wnj s ARG 66 Ca -0.03 1.34 0.05 0.00 -0.13 0.00 0.00 55.73 56.96 1wnj s ARG 66 Cb -0.08 -3.57 -0.07 0.00 -1.56 0.00 0.00 34.95 29.66 1wnj s ARG 66 CO 0.00 -0.41 0.05 0.12 -0.81 0.00 0.00 175.30 174.25 1wnj s PHE 67 N 2.37 2.09 -0.15 5.12 5.36 0.24 -4.94 117.98 128.07 1wnj s PHE 67 Ca 0.46 -0.89 -0.03 0.00 -0.96 0.00 0.00 56.93 55.51 1wnj s PHE 67 Cb -0.17 -1.39 0.05 0.00 -0.34 0.00 0.00 43.02 41.17 1wnj s PHE 67 CO 0.14 0.11 0.04 0.99 -1.46 0.00 0.00 175.22 175.04 1wnj s THR 68 N -3.16 0.34 -0.01 0.12 2.01 -1.26 -0.92 115.64 112.77 1wnj s THR 68 Ca 0.36 -0.25 -0.24 0.00 0.31 0.00 0.00 61.69 61.87 1wnj s THR 68 Cb 0.09 -0.77 0.05 0.00 0.01 0.00 0.00 72.50 71.89 1wnj s THR 68 CO 0.16 -0.07 0.54 -0.89 -0.69 0.00 0.00 174.62 173.67 1wnj s THR 69 N 1.96 0.02 0.00 -0.82 2.01 -1.26 -4.94 115.64 112.60 1wnj s THR 69 Ca 0.02 -0.19 0.00 0.00 0.31 0.00 0.00 61.69 61.83 1wnj s THR 69 Cb -0.15 -0.90 0.00 0.00 0.01 0.00 0.00 72.50 71.45 1wnj s THR 69 CO -0.07 -0.10 0.00 0.61 -0.69 0.00 0.00 174.62 174.36 1wnj n GLY 70 N 0.82 2.15 3.57 4.40 0.00 -1.26 -4.55 105.19 110.32 1wnj n GLY 70 Ca -0.19 -1.00 -0.42 0.00 0.00 0.00 0.00 46.02 44.41 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 6.44 0.32 1.61 1.01 -1.26 -4.60 116.67 120.19 1wnj s ASP 71 Ca 0.00 0.13 -0.02 0.00 0.71 0.00 0.00 52.55 53.37 1wnj s ASP 71 Cb 0.00 -2.35 -0.01 0.00 1.01 0.00 0.00 42.92 41.58 1wnj s ASP 71 CO 0.00 -0.66 0.41 0.00 0.21 0.00 0.00 175.17 175.13 1wnj s ALA 72 N 2.85 0.84 -1.42 5.23 0.00 -1.26 -5.04 121.76 122.96 1wnj s ALA 72 Ca 0.26 -1.54 0.10 0.00 0.00 0.00 0.00 51.96 50.78 1wnj s ALA 72 Cb -0.14 1.21 0.48 0.00 0.00 0.00 0.00 23.12 24.68 1wnj s ALA 72 CO 0.16 -0.76 1.19 -1.33 0.00 0.00 0.00 175.76 175.02 1wnj n MET 73 N -0.52 0.13 -4.10 0.00 2.81 -1.26 -4.75 117.12 109.44 1wnj n MET 73 Ca 0.02 0.20 -0.11 0.00 -1.81 0.00 0.00 57.70 56.00 1wnj n MET 73 Cb 0.62 -1.50 -0.07 0.00 -0.71 0.00 0.00 33.22 31.56 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 -2.58 0.10 0.67 7.83 0.01 -1.26 -5.15 113.70 113.33 1wnj s SER 74 Ca 0.09 -1.17 -0.17 0.00 1.31 0.00 0.00 55.95 56.01 1wnj s SER 74 Cb 0.06 0.50 0.00 0.00 0.21 0.00 0.00 66.02 66.80 1wnj s SER 74 CO 0.15 -1.02 1.25 -0.54 0.41 0.00 0.00 173.24 173.49 1wnj s LYS 75 N -4.01 2.45 0.11 12.44 1.02 -1.26 -4.98 119.74 125.50 1wnj s LYS 75 Ca 0.30 1.93 0.01 0.00 0.02 0.00 0.00 55.97 58.23 1wnj s LYS 75 Cb 0.03 -1.85 -0.04 0.00 -0.52 0.00 0.00 37.83 35.44 1wnj s LYS 75 CO 0.11 -1.64 -0.02 1.03 -0.92 0.00 0.00 175.35 173.91 1wnj s ARG 76 N -3.55 0.85 0.01 1.68 0.52 -1.26 -5.04 118.95 112.16 1wnj s ARG 76 Ca 0.79 -1.37 -0.03 0.00 -0.52 0.00 0.00 55.73 54.60 1wnj s ARG 76 Cb -0.34 -0.03 -0.01 0.00 0.52 0.00 0.00 34.95 35.10 1wnj s ARG 76 CO 0.41 -0.11 0.05 0.45 0.02 0.00 0.00 175.30 176.11 1wnj s SER 77 N -3.04 0.13 0.32 0.23 0.15 -1.26 -4.56 113.70 105.67 1wnj s SER 77 Ca 0.16 -0.33 0.03 0.00 0.70 0.00 0.00 55.95 56.51 1wnj s SER 77 Cb 0.07 0.15 -0.05 0.00 -1.71 0.00 0.00 66.02 64.47 1wnj s SER 77 CO -0.03 -0.31 0.10 -0.54 1.20 0.00 0.00 173.24 173.66 1wnj s LYS 78 N -1.31 1.65 -0.02 5.44 1.02 -0.09 -4.89 119.74 121.53 1wnj s LYS 78 Ca -0.14 -1.93 -0.02 0.00 0.02 0.00 0.00 55.97 53.89 1wnj s LYS 78 Cb -0.08 -0.55 0.01 0.00 -0.52 0.00 0.00 37.83 36.68 1wnj s LYS 78 CO 0.00 -0.32 0.06 -0.06 -0.92 0.00 0.00 175.35 174.12 1wnj s PHE 79 N -3.44 -0.07 -0.22 3.18 0.40 -1.26 -0.59 117.98 115.98 1wnj s PHE 79 Ca 0.34 0.17 -0.01 0.00 -0.60 0.00 0.00 56.93 56.83 1wnj s PHE 79 Cb 0.07 0.02 0.02 0.00 0.51 0.00 0.00 43.02 43.63 1wnj s PHE 79 CO 0.15 -0.04 -0.11 0.00 0.70 0.00 0.00 175.22 175.93 1wnj s ALA 80 N 0.07 2.59 -0.37 5.36 0.00 -0.73 -1.56 121.76 127.11 1wnj s ALA 80 Ca -0.00 -1.33 -0.20 0.00 0.00 0.00 0.00 51.96 50.42 1wnj s ALA 80 Cb -0.01 -1.51 0.01 0.00 0.00 0.00 0.00 23.12 21.61 1wnj s ALA 80 CO -0.00 -0.59 0.62 -1.17 0.00 0.00 0.00 175.76 174.62 1wnj s LEU 81 N 1.33 4.32 -0.21 0.00 1.98 -1.00 -1.83 118.68 123.28 1wnj s LEU 81 Ca 0.02 0.01 -0.07 0.00 -2.89 0.00 0.00 54.13 51.21 1wnj s LEU 81 Cb -0.15 -2.74 -0.03 0.00 0.66 0.00 0.00 46.19 43.92 1wnj s LEU 81 CO -0.07 -0.62 0.05 -0.63 -1.89 0.00 0.00 176.35 173.18 1wnj s ILE 82 N 2.69 4.42 -0.24 6.68 1.09 0.30 -0.91 121.20 135.22 1wnj s ILE 82 Ca 0.23 -0.15 -0.09 0.00 -1.10 0.00 0.00 60.65 59.53 1wnj s ILE 82 Cb -0.14 -3.01 -0.04 0.00 -1.06 0.00 0.00 42.46 38.20 1wnj s ILE 82 CO 0.16 0.41 0.13 -0.89 -0.10 0.00 0.00 174.94 174.65 1wnj s THR 83 N 0.90 5.04 -0.23 2.92 2.01 0.11 -0.53 115.64 125.85 1wnj s THR 83 Ca 0.03 0.07 -0.15 0.00 0.31 0.00 0.00 61.69 61.95 1wnj s THR 83 Cb -0.14 -3.35 -0.04 0.00 0.01 0.00 0.00 72.50 68.98 1wnj s THR 83 CO 0.02 0.34 0.37 0.86 -0.69 0.00 0.00 174.62 175.52 1wnj s TRP 84 N 1.24 3.32 -0.30 4.92 -0.11 0.20 -1.90 118.94 126.32 1wnj s TRP 84 Ca 0.06 0.51 -0.01 0.00 1.22 0.00 0.00 56.10 57.88 1wnj s TRP 84 Cb -0.14 -2.52 0.12 0.00 -1.50 0.00 0.00 33.47 29.43 1wnj s TRP 84 CO 0.05 -0.08 0.23 0.42 -4.62 0.00 0.00 176.95 172.96 1wnj s ILE 85 N 1.56 -0.23 1.06 5.86 1.01 -0.64 -1.52 121.20 128.30 1wnj s ILE 85 Ca 0.17 -0.74 -0.12 0.00 0.00 0.00 0.00 60.65 59.96 1wnj s ILE 85 Cb -0.15 -0.97 0.22 0.00 0.01 0.00 0.00 42.46 41.57 1wnj s ILE 85 CO 0.08 -0.62 1.07 -0.83 0.00 0.00 0.00 174.94 174.64 1wnj s GLY 86 N 2.08 1.59 0.09 6.18 0.00 -1.26 -4.06 107.32 111.94 1wnj s GLY 86 Ca 0.11 0.00 0.26 0.00 0.00 0.00 0.00 44.72 45.08 1wnj s GLY 86 CO -0.29 0.61 1.81 -2.21 0.00 0.00 0.00 173.10 173.02 1wnj n GLU 87 N -4.55 0.11 0.07 2.90 2.13 -1.26 -3.67 120.64 116.37 1wnj n GLU 87 Ca 0.06 0.14 -0.02 0.00 0.66 0.00 0.00 57.16 57.99 1wnj n GLU 87 Cb 0.54 -1.64 -0.06 0.00 0.27 0.00 0.00 31.44 30.55 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 0.00 -2.75 4.31 2.35 -1.91 -3.43 115.58 114.16 1wnj h ASN 88 Ca 0.00 0.00 -0.54 0.00 -0.55 0.00 0.00 56.30 55.21 1wnj h ASN 88 Cb 0.54 0.00 0.01 0.00 0.05 0.00 0.00 38.32 38.92 1wnj h ASN 88 CO 0.00 0.74 0.96 0.54 -1.65 0.00 0.00 177.43 178.02 1wnj s VAL 89 N -2.83 3.41 0.80 2.81 0.11 -1.24 -4.95 120.40 118.51 1wnj s VAL 89 Ca 0.01 0.76 -0.11 0.00 -2.93 0.00 0.00 61.98 59.70 1wnj s VAL 89 Cb 0.09 -3.49 0.07 0.00 -1.53 0.00 0.00 36.38 31.52 1wnj s VAL 89 CO 0.79 -0.02 1.12 -0.55 -3.33 0.00 0.00 175.10 173.12 1wnj s SER 90 N 2.43 4.08 0.61 3.54 0.15 -1.26 -4.75 113.70 118.49 1wnj s SER 90 Ca 0.70 2.01 0.31 0.00 0.70 0.00 0.00 55.95 59.67 1wnj s SER 90 Cb -0.35 -2.55 1.75 0.00 -1.71 0.00 0.00 66.02 63.16 1wnj s SER 90 CO 0.29 -2.33 2.12 1.23 1.20 0.00 0.00 173.24 175.76 1wnj h GLY 91 N -1.11 0.00 0.60 9.45 0.00 -1.93 -0.40 103.07 109.68 1wnj h GLY 91 Ca -0.44 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 46.89 1wnj h GLY 91 CO 0.49 0.00 -0.02 -2.00 0.00 0.00 0.00 176.54 175.00 1wnj h LEU 92 N 0.00 -0.05 -0.48 3.11 6.46 -1.99 -0.06 115.31 122.29 1wnj h LEU 92 Ca 0.06 -0.37 -0.04 0.00 -0.12 0.00 0.00 57.88 57.42 1wnj h LEU 92 Cb 0.43 0.01 -0.02 0.00 -0.73 0.00 0.00 40.66 40.36 1wnj h LEU 92 CO -0.00 0.34 0.15 1.56 -0.62 0.00 0.00 178.44 179.88 1wnj h GLN 93 N -0.46 0.75 -0.79 1.25 4.20 -1.70 -2.47 115.11 115.89 1wnj h GLN 93 Ca -0.01 -0.16 0.12 0.00 0.06 0.00 0.00 58.65 58.67 1wnj h GLN 93 Cb 0.42 -0.11 -0.06 0.00 0.30 0.00 0.00 27.48 28.03 1wnj h GLN 93 CO 0.01 0.70 0.52 -0.09 -0.67 0.00 0.00 178.83 179.30 1wnj h ARG 94 N 0.64 0.58 -0.02 1.46 2.43 -1.07 -1.05 114.38 117.36 1wnj h ARG 94 Ca 0.16 -0.04 0.01 0.00 -0.81 0.00 0.00 59.98 59.30 1wnj h ARG 94 Cb 0.27 -0.13 -0.00 0.00 -0.42 0.00 0.00 29.97 29.68 1wnj h ARG 94 CO -0.01 0.39 0.02 0.00 -1.51 0.00 0.00 179.97 178.86 1wnj h ALA 95 N 1.62 1.69 -0.97 2.80 0.00 -0.50 -1.80 119.26 122.10 1wnj h ALA 95 Ca 0.38 -0.00 0.07 0.00 0.00 0.00 0.00 54.91 55.36 1wnj h ALA 95 Cb 0.64 0.00 -0.07 0.00 0.00 0.00 0.00 17.79 18.37 1wnj h ALA 95 CO -0.15 -0.04 0.63 0.87 0.00 0.00 0.00 179.25 180.56 1wnj h LYS 96 N 0.00 1.08 -0.37 0.00 1.57 -1.25 -0.35 116.57 117.26 1wnj h LYS 96 Ca 0.01 -0.06 0.11 0.00 -1.87 0.00 0.00 60.65 58.83 1wnj h LYS 96 Cb 0.06 -0.24 -0.01 0.00 0.08 0.00 0.00 32.23 32.11 1wnj h LYS 96 CO -0.00 0.71 0.31 1.15 -0.57 0.00 0.00 179.45 181.05 1wnj h THR 97 N 1.11 0.64 0.00 -0.16 2.02 -1.49 0.18 112.91 115.21 1wnj h THR 97 Ca 0.42 0.00 -0.00 0.00 0.77 0.00 0.00 66.41 67.60 1wnj h THR 97 Cb 0.20 0.78 -0.00 0.00 -1.74 0.00 0.00 68.15 67.39 1wnj h THR 97 CO -0.17 0.00 -0.02 1.23 0.37 0.00 0.00 175.52 176.94 1wnj h GLY 98 N 0.00 0.00 0.00 2.16 0.00 -1.17 -1.35 103.07 102.71 1wnj h GLY 98 Ca 0.18 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.51 1wnj h GLY 98 CO -0.00 0.00 0.00 2.41 0.00 0.00 0.00 176.54 178.95 1wnj n THR 99 N -3.15 0.00 -0.04 4.70 -1.04 0.05 -4.78 114.28 110.01 1wnj n THR 99 Ca -0.01 -0.48 0.00 0.00 -2.04 0.00 0.00 64.05 61.53 1wnj n THR 99 Cb 0.20 1.01 -0.13 0.00 -1.82 0.00 0.00 70.33 69.60 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 -0.66 1.05 0.28 8.00 8.00 0.41 -4.25 116.55 129.38 1wnj n ASP 100 Ca 0.00 0.00 0.17 0.00 0.71 0.00 0.00 54.79 55.67 1wnj n ASP 100 Cb 0.00 1.35 0.95 0.00 -0.02 0.00 0.00 41.12 43.40 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 -0.35 -1.24 1.57 -1.49 -0.09 116.57 114.98 1wnj h LYS 101 Ca -0.22 0.00 -0.14 0.00 -1.87 0.00 0.00 60.65 58.43 1wnj h LYS 101 Cb 1.38 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.69 1wnj h LYS 101 CO 0.01 0.00 -0.33 0.00 -0.57 0.00 0.00 179.45 178.57 1wnj h THR 102 N 0.00 1.28 0.53 -0.16 1.03 -1.84 -2.61 112.91 111.14 1wnj h THR 102 Ca 0.03 -1.49 -0.02 0.00 -0.01 0.00 0.00 66.41 64.91 1wnj h THR 102 Cb 0.19 1.45 -0.00 0.00 -1.07 0.00 0.00 68.15 68.72 1wnj h THR 102 CO -0.00 0.49 -0.35 -0.07 -0.01 0.00 0.00 175.52 175.58 1wnj h LEU 103 N 0.62 -0.90 -2.03 0.00 3.38 -1.22 0.17 115.31 115.33 1wnj h LEU 103 Ca 0.06 0.05 0.01 0.00 0.09 0.00 0.00 57.88 58.09 1wnj h LEU 103 Cb 0.91 0.27 -0.00 0.00 0.09 0.00 0.00 40.66 41.92 1wnj h LEU 103 CO 0.08 -0.53 0.03 1.62 0.09 0.00 0.00 178.44 179.74 1wnj h VAL 104 N -0.83 0.94 0.00 1.22 3.04 -1.67 -1.18 116.25 117.77 1wnj h VAL 104 Ca -0.07 0.00 -0.06 0.00 -1.01 0.00 0.00 66.70 65.55 1wnj h VAL 104 Cb 0.68 0.98 -0.01 0.00 -2.01 0.00 0.00 31.29 30.92 1wnj h VAL 104 CO 0.06 0.00 -0.31 0.50 -1.01 0.00 0.00 177.57 176.81 1wnj h LYS 105 N 0.00 0.00 -0.77 4.17 3.64 -0.81 0.20 116.57 123.00 1wnj h LYS 105 Ca 0.02 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.38 1wnj h LYS 105 Cb 0.09 0.00 -0.04 0.00 -0.41 0.00 0.00 32.23 31.87 1wnj h LYS 105 CO -0.00 0.31 0.41 0.93 -2.27 0.00 0.00 179.45 178.83 1wnj h GLU 106 N 0.00 1.08 0.35 1.90 4.39 0.58 0.23 114.58 123.11 1wnj h GLU 106 Ca -0.00 -0.13 -0.02 0.00 0.34 0.00 0.00 59.36 59.55 1wnj h GLU 106 Cb 0.84 -0.21 0.00 0.00 -0.10 0.00 0.00 28.75 29.29 1wnj h GLU 106 CO 0.04 0.80 -0.17 0.28 -1.16 0.00 0.00 179.01 178.81 1wnj h VAL 107 N 1.08 0.00 0.00 3.13 2.07 -1.49 -3.34 116.25 117.70 1wnj h VAL 107 Ca 0.27 -0.62 0.00 0.00 0.82 0.00 0.00 66.70 67.17 1wnj h VAL 107 Cb 0.05 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 29.82 1wnj h VAL 107 CO -0.04 0.00 0.00 0.52 0.02 0.00 0.00 177.57 178.07 1wnj n VAL 108 N -4.98 0.57 0.20 2.57 0.31 0.03 -4.49 118.33 112.55 1wnj n VAL 108 Ca -0.06 0.00 0.16 0.00 -0.01 0.00 0.00 64.34 64.44 1wnj n VAL 108 Cb 0.18 -0.77 0.81 0.00 -0.91 0.00 0.00 33.84 33.15 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 0.18 0.00 -4.16 5.55 1.08 -0.68 -3.05 115.11 114.02 1wnj h GLN 109 Ca 0.00 0.00 -0.73 0.00 -1.45 0.00 0.00 58.65 56.47 1wnj h GLN 109 Cb 0.73 0.00 -0.10 0.00 -0.05 0.00 0.00 27.48 28.06 1wnj h GLN 109 CO 0.00 0.00 2.44 -1.71 -0.95 0.00 0.00 178.83 178.61 1wnj n ASN 110 N -3.92 4.58 -3.68 1.46 5.15 -1.26 -4.90 115.26 112.70 1wnj n ASN 110 Ca 0.01 -2.96 -0.14 0.00 -0.60 0.00 0.00 54.58 50.90 1wnj n ASN 110 Cb 0.30 -1.60 -0.07 0.00 -0.53 0.00 0.00 39.78 37.89 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 2.19 1.09 -0.06 1.20 -0.71 -1.16 -4.80 117.98 115.73 1wnj s PHE 111 Ca 0.45 -1.28 -0.05 0.00 -1.04 0.00 0.00 56.93 55.01 1wnj s PHE 111 Cb 0.09 -0.28 -0.02 0.00 -1.21 0.00 0.00 43.02 41.60 1wnj s PHE 111 CO -0.02 -0.92 -0.10 0.00 -1.34 0.00 0.00 175.22 172.83 1wnj n ALA 112 N -0.46 0.26 -3.82 1.99 0.00 -0.60 -4.83 120.51 113.05 1wnj n ALA 112 Ca 0.02 -0.36 -0.08 0.00 0.00 0.00 0.00 53.44 53.02 1wnj n ALA 112 Cb 0.63 0.01 0.01 0.00 0.00 0.00 0.00 19.45 20.10 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 -1.61 2.08 0.47 0.00 3.01 -1.20 -5.02 119.74 117.47 1wnj s LYS 113 Ca -0.08 -1.29 0.07 0.00 -1.01 0.00 0.00 55.97 53.66 1wnj s LYS 113 Cb 0.01 0.61 0.01 0.00 -1.01 0.00 0.00 37.83 37.45 1wnj s LYS 113 CO 0.13 -0.97 0.45 -1.83 0.51 0.00 0.00 175.35 173.64 1wnj s GLU 114 N -2.73 2.44 0.04 1.68 1.03 -1.26 -2.39 118.70 117.50 1wnj s GLU 114 Ca 0.14 -1.67 -0.05 0.00 0.03 0.00 0.00 54.97 53.42 1wnj s GLU 114 Cb -0.05 -2.36 -0.01 0.00 -0.80 0.00 0.00 34.13 30.91 1wnj s GLU 114 CO 0.10 -0.41 0.08 0.12 -1.33 0.00 0.00 175.26 173.83 1wnj s PHE 115 N -2.58 0.22 -0.05 4.83 2.19 -0.08 -4.86 117.98 117.65 1wnj s PHE 115 Ca 0.47 -0.54 0.02 0.00 0.33 0.00 0.00 56.93 57.20 1wnj s PHE 115 Cb -0.04 -0.16 0.02 0.00 -1.31 0.00 0.00 43.02 41.53 1wnj s PHE 115 CO 0.28 -0.36 -0.08 0.08 1.83 0.00 0.00 175.22 176.97 1wnj s VAL 116 N -2.66 0.80 0.04 3.12 1.01 -1.26 -0.71 120.40 120.74 1wnj s VAL 116 Ca -0.05 -0.28 0.03 0.00 0.00 0.00 0.00 61.98 61.69 1wnj s VAL 116 Cb -0.01 -0.78 -0.02 0.00 0.00 0.00 0.00 36.38 35.57 1wnj s VAL 116 CO -0.05 0.28 -0.10 -0.63 0.00 0.00 0.00 175.10 174.61 1wnj s ILE 117 N 0.83 0.73 0.00 2.22 1.09 -0.80 -4.97 121.20 120.30 1wnj s ILE 117 Ca -0.12 -1.01 0.00 0.00 -1.10 0.00 0.00 60.65 58.42 1wnj s ILE 117 Cb -0.15 -0.73 0.00 0.00 -1.06 0.00 0.00 42.46 40.52 1wnj s ILE 117 CO 0.01 -0.23 0.04 -1.54 -0.10 0.00 0.00 174.94 173.12 1wnj n SER 118 N 1.68 0.07 -4.07 3.58 3.41 -1.26 -1.63 113.62 115.41 1wnj n SER 118 Ca -0.20 -0.35 -0.29 0.00 -0.26 0.00 0.00 58.87 57.76 1wnj n SER 118 Cb 0.55 0.39 -0.17 0.00 -0.26 0.00 0.00 64.21 64.72 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 -0.39 2.60 0.50 4.04 2.15 -1.26 -4.48 116.67 119.83 1wnj s ASP 119 Ca 0.00 -0.47 0.15 0.00 0.43 0.00 0.00 52.55 52.66 1wnj s ASP 119 Cb 0.00 -1.17 1.20 0.00 -0.30 0.00 0.00 42.92 42.65 1wnj s ASP 119 CO 0.00 0.01 2.13 -0.09 -0.17 0.00 0.00 175.17 177.05 1wnj h ARG 120 N 7.53 0.07 0.00 4.34 2.43 -1.96 -0.50 114.38 126.29 1wnj h ARG 120 Ca -0.33 -0.00 -0.10 0.00 -0.81 0.00 0.00 59.98 58.74 1wnj h ARG 120 Cb 1.17 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 30.69 1wnj h ARG 120 CO 0.51 0.06 -0.45 0.87 -1.51 0.00 0.00 179.97 179.44 1wnj h LYS 121 N 0.08 0.00 0.08 0.20 1.57 -1.97 -3.28 116.57 113.26 1wnj h LYS 121 Ca 0.02 0.00 -0.28 0.00 -1.87 0.00 0.00 60.65 58.52 1wnj h LYS 121 Cb 0.01 0.00 0.03 0.00 0.08 0.00 0.00 32.23 32.34 1wnj h LYS 121 CO -0.00 0.45 -1.13 1.49 -0.57 0.00 0.00 179.45 179.69 1wnj h GLU 122 N 0.00 0.62 -0.49 3.15 4.57 -1.54 -3.36 114.58 117.53 1wnj h GLU 122 Ca -0.00 -0.78 0.14 0.00 -1.18 0.00 0.00 59.36 57.54 1wnj h GLU 122 Cb 1.08 0.25 -0.02 0.00 -0.16 0.00 0.00 28.75 29.90 1wnj h GLU 122 CO 0.06 1.35 0.85 1.25 -1.18 0.00 0.00 179.01 181.33 1wnj h LEU 123 N 0.25 0.00 -9.28 1.64 7.12 -1.42 -3.44 115.31 110.18 1wnj h LEU 123 Ca -0.17 0.00 -0.68 0.00 0.13 0.00 0.00 57.88 57.17 1wnj h LEU 123 Cb 1.81 0.00 0.06 0.00 -0.53 0.00 0.00 40.66 42.00 1wnj h LEU 123 CO 0.22 0.00 0.43 -0.62 -0.13 0.00 0.00 178.44 178.34 1wnj n GLU 124 N -3.13 1.14 0.22 1.25 -0.58 -1.26 -4.86 120.64 113.42 1wnj n GLU 124 Ca 0.10 0.41 0.12 0.00 -0.42 0.00 0.00 57.16 57.37 1wnj n GLU 124 Cb 1.02 -2.03 0.64 0.00 -0.57 0.00 0.00 31.44 30.49 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 4.40 0.00 0.50 3.49 4.39 -1.97 -3.23 114.58 122.16 1wnj h GLU 125 Ca -0.47 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.21 1wnj h GLU 125 Cb 1.34 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.98 1wnj h GLU 125 CO 0.77 0.00 -0.33 0.22 -1.16 0.00 0.00 179.01 178.51 1wnj h ASP 126 N 0.00 -0.84 1.17 1.42 3.58 -1.92 -1.88 116.42 117.95 1wnj h ASP 126 Ca 0.00 0.05 -0.11 0.00 0.42 0.00 0.00 57.03 57.39 1wnj h ASP 126 Cb 0.32 0.25 -0.02 0.00 1.72 0.00 0.00 39.33 41.61 1wnj h ASP 126 CO 0.00 -0.51 -0.54 2.19 -2.88 0.00 0.00 179.24 177.50 1wnj h PHE 127 N -0.80 0.00 -0.94 0.28 -0.00 -1.88 -3.07 116.94 110.54 1wnj h PHE 127 Ca -0.06 0.00 0.09 0.00 -0.00 0.00 0.00 57.97 58.01 1wnj h PHE 127 Cb 0.66 0.00 -0.07 0.00 -0.00 0.00 0.00 35.95 36.53 1wnj h PHE 127 CO -0.11 0.54 0.58 0.82 -0.00 0.00 0.00 178.31 180.14 1wnj h ILE 128 N 0.00 0.97 -0.12 0.88 2.04 -1.59 0.22 117.51 119.90 1wnj h ILE 128 Ca -0.01 -0.34 0.04 0.00 1.00 0.00 0.00 64.86 65.56 1wnj h ILE 128 Cb 1.27 -0.10 -0.05 0.00 -0.74 0.00 0.00 36.82 37.21 1wnj h ILE 128 CO 0.07 0.18 -0.17 0.11 0.00 0.00 0.00 178.15 178.34 1wnj h LYS 129 N 0.99 -0.21 -0.44 2.37 1.57 -1.24 0.19 116.57 119.80 1wnj h LYS 129 Ca 0.44 0.01 -0.03 0.00 -1.87 0.00 0.00 60.65 59.20 1wnj h LYS 129 Cb 0.34 0.05 -0.02 0.00 0.08 0.00 0.00 32.23 32.68 1wnj h LYS 129 CO -0.23 -0.14 0.14 1.03 -0.57 0.00 0.00 179.45 179.69 1wnj h SER 130 N -0.21 0.63 -0.72 0.86 0.87 -1.22 -1.41 113.55 112.35 1wnj h SER 130 Ca 0.09 -0.20 -0.05 0.00 -1.23 0.00 0.00 61.79 60.40 1wnj h SER 130 Cb 0.35 -0.17 -0.03 0.00 -0.44 0.00 0.00 62.40 62.11 1wnj h SER 130 CO -0.25 0.67 0.24 -0.08 -0.53 0.00 0.00 176.83 176.88 1wnj h GLU 131 N 0.57 1.12 -0.18 2.24 4.57 -0.20 0.55 114.58 123.25 1wnj h GLU 131 Ca 0.14 -0.23 -0.06 0.00 -1.18 0.00 0.00 59.36 58.02 1wnj h GLU 131 Cb 0.26 -0.17 -0.01 0.00 -0.16 0.00 0.00 28.75 28.67 1wnj h GLU 131 CO -0.01 0.95 -0.18 -0.07 -1.18 0.00 0.00 179.01 178.52 1wnj h LEU 132 N 1.06 0.29 -0.03 1.64 3.38 -0.55 -0.37 115.31 120.73 1wnj h LEU 132 Ca 0.24 -0.07 -0.26 0.00 0.09 0.00 0.00 57.88 57.87 1wnj h LEU 132 Cb 0.28 -0.08 0.02 0.00 0.09 0.00 0.00 40.66 40.97 1wnj h LEU 132 CO -0.01 0.49 -1.05 0.11 0.09 0.00 0.00 178.44 178.07 1wnj h LYS 133 N 0.28 0.59 0.73 1.13 1.79 -0.20 -1.04 116.57 119.85 1wnj h LYS 133 Ca 0.05 -0.67 -0.04 0.00 -2.18 0.00 0.00 60.65 57.82 1wnj h LYS 133 Cb 0.48 0.20 0.01 0.00 -1.58 0.00 0.00 32.23 31.33 1wnj h LYS 133 CO 0.03 1.27 -0.36 0.87 -1.08 0.00 0.00 179.45 180.18 1wnj h LYS 134 N 0.32 -0.95 0.00 3.15 1.57 0.36 0.66 116.57 121.68 1wnj h LYS 134 Ca -0.12 0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.72 1wnj h LYS 134 Cb 1.70 0.22 0.00 0.00 0.08 0.00 0.00 32.23 34.23 1wnj h LYS 134 CO 0.20 -0.63 0.00 0.00 -0.57 0.00 0.00 179.45 178.44 1wnj n ALA 135 N -2.52 2.06 -0.10 3.86 0.00 -0.17 -3.68 120.51 119.95 1wnj n ALA 135 Ca -0.14 -0.10 -0.16 0.00 0.00 0.00 0.00 53.44 53.05 1wnj n ALA 135 Cb 0.40 -1.30 -0.07 0.00 0.00 0.00 0.00 19.45 18.49 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 0.20 -0.77 1.04 0.00 0.00 -0.39 -5.03 105.19 100.24 1wnj n GLY 136 Ca 0.11 -0.09 0.14 0.00 0.00 0.00 0.00 46.02 46.18 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 1.47 -1.86 2.82 -0.02 0.00 0.10 -4.90 105.19 102.80 1wnj n GLY 137 Ca -0.25 -1.25 -0.10 0.00 0.00 0.00 0.00 46.02 44.41 1wnj n GLY 137 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wnj s ALA 138 N -2.08 -1.10 -0.09 4.61 0.00 -1.26 -4.95 121.76 116.89 1wnj s ALA 138 Ca 0.00 -0.76 -0.04 0.00 0.00 0.00 0.00 51.96 51.16 1wnj s ALA 138 Cb 0.00 -2.34 0.05 0.00 0.00 0.00 0.00 23.12 20.83 1wnj s ALA 138 CO 0.00 -2.17 0.19 1.21 0.00 0.00 0.00 175.76 174.99 1wnj s ASN 139 N 1.17 0.52 -0.43 0.00 2.47 -1.26 -5.08 114.94 112.34 1wnj s ASN 139 Ca 0.23 0.40 0.03 0.00 0.42 0.00 0.00 52.86 53.94 1wnj s ASN 139 Cb -0.06 0.38 0.16 0.00 -1.45 0.00 0.00 41.25 40.28 1wnj s ASN 139 CO -0.07 -0.23 0.30 -0.31 -3.72 0.00 0.00 177.10 173.07 1wnj s TYR 140 N 2.17 1.37 -0.22 0.43 1.51 -1.26 -5.08 117.35 116.26 1wnj s TYR 140 Ca 0.01 -2.24 -0.17 0.00 -1.01 0.00 0.00 57.07 53.66 1wnj s TYR 140 Cb -0.12 -1.25 0.06 0.00 -0.11 0.00 0.00 41.96 40.54 1wnj s TYR 140 CO -0.07 -0.79 0.57 0.34 -1.11 0.00 0.00 175.55 174.49 1wnj s ASP 141 N 0.25 -0.65 -0.36 2.29 2.15 -1.26 -5.14 116.67 113.95 1wnj s ASP 141 Ca 0.25 1.18 0.06 0.00 0.43 0.00 0.00 52.55 54.47 1wnj s ASP 141 Cb -0.09 1.15 0.17 0.00 -0.30 0.00 0.00 42.92 43.85 1wnj s ASP 141 CO -0.10 -0.21 0.53 0.00 -0.17 0.00 0.00 175.17 175.22 1wnj s ALA 142 N 0.75 -1.75 -1.22 3.66 0.00 -1.26 -5.02 121.76 116.92 1wnj s ALA 142 Ca -0.04 0.08 -0.05 0.00 0.00 0.00 0.00 51.96 51.95 1wnj s ALA 142 Cb -0.05 -2.45 0.20 0.00 0.00 0.00 0.00 23.12 20.82 1wnj s ALA 142 CO -0.06 -2.07 2.08 1.04 0.00 0.00 0.00 175.76 176.76 1wnj n GLN 143 N 4.68 4.66 -1.31 0.00 6.02 -1.26 -4.25 117.38 125.92 1wnj n GLN 143 Ca 0.08 -3.88 0.00 0.00 -0.01 0.00 0.00 57.00 53.19 1wnj n GLN 143 Cb 0.53 -2.62 0.00 0.00 1.02 0.00 0.00 30.24 29.16 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 1.47 -0.48 -1.00 5.09 -1.04 -1.26 -5.38 114.28 111.68 1wnj n THR 144 Ca 0.52 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.53 1wnj n THR 144 Cb 0.27 -2.18 0.00 0.00 -1.82 0.00 0.00 70.33 66.61 1wnj n THR 144 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81