#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wnj s ILE 2 N 0.00 0.05 -0.09 -0.61 1.09 -1.26 -5.15 121.20 115.22 1wnj s ILE 2 Ca 0.00 -0.39 0.01 0.00 -1.10 0.00 0.00 60.65 59.17 1wnj s ILE 2 Cb 0.00 -0.28 0.02 0.00 -1.06 0.00 0.00 42.46 41.14 1wnj s ILE 2 CO 0.00 -0.21 -0.11 -0.60 -0.10 0.00 0.00 174.94 173.92 1wnj s ARG 3 N -0.69 1.75 0.02 2.79 3.00 -1.26 -5.08 118.95 119.48 1wnj s ARG 3 Ca -0.08 -0.39 -0.02 0.00 -1.00 0.00 0.00 55.73 54.25 1wnj s ARG 3 Cb -0.05 -1.58 -0.02 0.00 0.00 0.00 0.00 34.95 33.30 1wnj s ARG 3 CO 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 175.30 175.20 1wnj s MET 4 N 1.13 0.38 -1.02 5.12 0.23 -1.26 -5.06 119.30 118.83 1wnj s MET 4 Ca -0.05 -0.65 -0.02 0.00 -1.03 0.00 0.00 55.69 53.94 1wnj s MET 4 Cb -0.14 0.14 0.31 0.00 -1.53 0.00 0.00 34.83 33.61 1wnj s MET 4 CO -0.02 -0.07 1.63 0.00 -2.03 0.00 0.00 175.02 174.52 1wnj n ALA 5 N 1.37 5.62 -2.40 3.16 0.00 -1.26 -4.94 120.51 122.07 1wnj n ALA 5 Ca -0.23 -4.70 -0.10 0.00 0.00 0.00 0.00 53.44 48.42 1wnj n ALA 5 Cb 0.56 -2.15 -0.09 0.00 0.00 0.00 0.00 19.45 17.78 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 -3.71 0.07 0.38 0.00 2.01 -1.26 -5.07 115.64 108.04 1wnj s THR 6 Ca 0.36 -1.74 0.04 0.00 0.31 0.00 0.00 61.69 60.66 1wnj s THR 6 Cb 0.14 -2.07 -0.01 0.00 0.01 0.00 0.00 72.50 70.56 1wnj s THR 6 CO -0.04 -0.30 0.13 1.17 -0.69 0.00 0.00 174.62 174.89 1wnj n LYS 7 N -0.18 0.62 -4.10 4.92 4.81 -0.50 -5.05 118.16 118.69 1wnj n LYS 7 Ca -0.04 -3.15 -0.14 0.00 -0.87 0.00 0.00 58.31 54.11 1wnj n LYS 7 Cb 0.64 1.67 -0.12 0.00 0.02 0.00 0.00 35.03 37.24 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 -2.93 0.56 -1.25 3.15 -0.00 -1.26 -3.83 121.20 115.63 1wnj s ILE 8 Ca 0.18 -0.91 -0.10 0.00 -0.00 0.00 0.00 60.65 59.81 1wnj s ILE 8 Cb 0.01 -0.59 0.17 0.00 -0.00 0.00 0.00 42.46 42.05 1wnj s ILE 8 CO 0.13 -0.26 1.73 -0.67 -0.00 0.00 0.00 174.94 175.87 1wnj n ASP 9 N 1.77 5.17 0.15 4.36 -0.08 -1.15 -4.80 116.55 121.98 1wnj n ASP 9 Ca -0.21 -3.08 0.07 0.00 -1.51 0.00 0.00 54.79 50.06 1wnj n ASP 9 Cb 0.55 -1.50 0.56 0.00 2.34 0.00 0.00 41.12 43.07 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 6.14 0.21 0.57 -0.67 2.10 -1.97 -0.47 116.57 122.48 1wnj h LYS 10 Ca 0.37 -0.01 -0.03 0.00 -2.00 0.00 0.00 60.65 58.97 1wnj h LYS 10 Cb 0.70 -0.05 0.01 0.00 -0.90 0.00 0.00 32.23 31.99 1wnj h LYS 10 CO 1.50 0.14 -0.27 0.93 -2.00 0.00 0.00 179.45 179.75 1wnj h GLU 11 N 0.22 -0.74 -0.37 0.07 5.08 -1.98 0.20 114.58 117.05 1wnj h GLU 11 Ca 0.07 0.05 -0.08 0.00 -1.00 0.00 0.00 59.36 58.40 1wnj h GLU 11 Cb 0.01 0.17 -0.01 0.00 0.50 0.00 0.00 28.75 29.42 1wnj h GLU 11 CO -0.01 -0.43 -0.07 0.00 -1.00 0.00 0.00 179.01 177.49 1wnj h ALA 12 N -0.63 0.51 0.00 3.43 0.00 -1.92 -2.87 119.26 117.78 1wnj h ALA 12 Ca -0.08 -0.30 -0.08 0.00 0.00 0.00 0.00 54.91 54.46 1wnj h ALA 12 Cb 0.64 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 1wnj h ALA 12 CO 0.13 0.35 -0.36 0.00 0.00 0.00 0.00 179.25 179.37 1wnj h ARG 14 N 0.00 1.13 0.43 0.00 1.12 -0.38 -0.96 114.38 115.72 1wnj h ARG 14 Ca -0.00 -0.13 -0.01 0.00 -1.11 0.00 0.00 59.98 58.73 1wnj h ARG 14 Cb 0.72 -0.22 -0.01 0.00 -0.01 0.00 0.00 29.97 30.45 1wnj h ARG 14 CO 0.05 0.83 -0.33 0.00 -3.11 0.00 0.00 179.97 177.40 1wnj h ALA 15 N 1.35 -0.77 -0.67 2.80 0.00 -1.33 0.24 119.26 120.89 1wnj h ALA 15 Ca 0.29 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 1wnj h ALA 15 Cb 0.03 0.44 -0.03 0.00 0.00 0.00 0.00 17.79 18.23 1wnj h ALA 15 CO -0.05 -0.96 0.39 0.00 0.00 0.00 0.00 179.25 178.64 1wnj h ALA 16 N -0.30 0.85 -0.44 0.00 0.00 -1.56 -1.41 119.26 116.41 1wnj h ALA 16 Ca -0.04 -0.09 0.08 0.00 0.00 0.00 0.00 54.91 54.86 1wnj h ALA 16 Cb 0.64 -0.27 -0.07 0.00 0.00 0.00 0.00 17.79 18.10 1wnj h ALA 16 CO 0.00 0.34 0.02 -0.92 0.00 0.00 0.00 179.25 178.69 1wnj h TYR 17 N 0.91 0.02 -0.27 0.00 5.03 -0.90 -1.98 116.97 119.78 1wnj h TYR 17 Ca 0.24 0.03 -0.01 0.00 2.58 0.00 0.00 58.73 61.57 1wnj h TYR 17 Cb -0.01 0.06 -0.01 0.00 1.55 0.00 0.00 36.73 38.31 1wnj h TYR 17 CO -0.01 -0.06 0.15 -0.97 -1.32 0.00 0.00 178.16 175.94 1wnj h ASN 18 N 0.14 0.34 0.24 -2.11 -1.24 0.26 0.15 115.58 113.35 1wnj h ASN 18 Ca 0.22 -0.08 -0.03 0.00 0.71 0.00 0.00 56.30 57.11 1wnj h ASN 18 Cb 0.30 -0.09 -0.00 0.00 0.73 0.00 0.00 38.32 39.26 1wnj h ASN 18 CO -0.34 0.33 -0.14 -0.07 -1.29 0.00 0.00 177.43 175.92 1wnj h LEU 19 N 0.33 0.00 0.07 0.34 4.07 -1.01 0.21 115.31 119.32 1wnj h LEU 19 Ca 0.10 0.00 -0.27 0.00 0.08 0.00 0.00 57.88 57.78 1wnj h LEU 19 Cb 0.06 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 41.78 1wnj h LEU 19 CO -0.02 0.14 -1.38 0.58 -1.08 0.00 0.00 178.44 176.68 1wnj h VAL 20 N 0.00 1.30 -0.18 1.22 2.07 -0.82 -3.37 116.25 116.46 1wnj h VAL 20 Ca -0.00 -2.98 -0.09 0.00 0.82 0.00 0.00 66.70 64.44 1wnj h VAL 20 Cb 0.29 2.75 -0.00 0.00 -1.52 0.00 0.00 31.29 32.82 1wnj h VAL 20 CO 0.02 0.82 -0.25 -0.09 0.02 0.00 0.00 177.57 178.09 1wnj h ARG 21 N 0.04 0.49 -6.32 1.57 9.65 -0.15 -3.43 114.38 116.23 1wnj h ARG 21 Ca -0.17 -0.28 -0.55 0.00 -1.10 0.00 0.00 59.98 57.87 1wnj h ARG 21 Cb 1.94 0.02 -0.01 0.00 -1.39 0.00 0.00 29.97 30.54 1wnj h ARG 21 CO 0.15 0.88 0.89 0.34 2.80 0.00 0.00 179.97 185.02 1wnj s ASP 22 N -6.35 6.84 0.10 -3.80 2.15 0.70 -4.92 116.67 111.38 1wnj s ASP 22 Ca -0.13 2.06 0.20 0.00 0.43 0.00 0.00 52.55 55.11 1wnj s ASP 22 Cb 0.06 -2.55 0.83 0.00 -0.30 0.00 0.00 42.92 40.96 1wnj s ASP 22 CO 0.79 -0.76 1.63 0.47 -0.17 0.00 0.00 175.17 177.13 1wnj n ASP 23 N 5.86 0.27 0.14 -0.34 9.92 -1.26 -2.30 116.55 128.85 1wnj n ASP 23 Ca 0.14 0.56 0.02 0.00 -0.53 0.00 0.00 54.79 54.97 1wnj n ASP 23 Cb 0.44 -0.62 0.12 0.00 -0.64 0.00 0.00 41.12 40.42 1wnj n ASP 23 CO 0.00 0.00 0.00 1.23 0.13 0.00 0.00 177.20 178.56 1wnj h GLY 24 N 2.94 0.00 -2.88 0.44 0.00 -1.94 -3.45 103.07 98.18 1wnj h GLY 24 Ca 0.00 0.00 -0.49 0.00 0.00 0.00 0.00 47.33 46.84 1wnj h GLY 24 CO 0.00 0.00 0.09 -0.45 0.00 0.00 0.00 176.54 176.18 1wnj s SER 25 N -6.52 6.76 0.14 0.19 0.15 -0.97 -5.01 113.70 108.44 1wnj s SER 25 Ca 0.02 1.26 0.25 0.00 0.70 0.00 0.00 55.95 58.18 1wnj s SER 25 Cb 0.09 -2.37 0.50 0.00 -1.71 0.00 0.00 66.02 62.54 1wnj s SER 25 CO 0.74 -0.21 1.46 0.00 1.20 0.00 0.00 173.24 176.43 1wnj n ALA 26 N -0.41 2.76 -2.07 5.45 0.00 -1.26 -4.91 120.51 120.06 1wnj n ALA 26 Ca 0.03 -0.19 -0.41 0.00 0.00 0.00 0.00 53.44 52.87 1wnj n ALA 26 Cb 0.53 -1.26 -0.03 0.00 0.00 0.00 0.00 19.45 18.69 1wnj n ALA 26 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 1wnj s VAL 27 N -3.14 3.36 -0.02 0.00 1.01 -1.26 -4.36 120.40 116.00 1wnj s VAL 27 Ca 0.08 1.09 0.04 0.00 0.00 0.00 0.00 61.98 63.19 1wnj s VAL 27 Cb 0.13 -3.70 -0.06 0.00 0.00 0.00 0.00 36.38 32.76 1wnj s VAL 27 CO 0.68 0.15 0.06 2.30 0.00 0.00 0.00 175.10 178.29 1wnj n ILE 28 N 2.90 0.10 -4.18 2.22 -6.64 -0.08 -4.31 119.36 109.36 1wnj n ILE 28 Ca 0.07 -0.12 -0.16 0.00 -1.77 0.00 0.00 62.75 60.76 1wnj n ILE 28 Cb 0.43 -0.12 -0.11 0.00 -1.44 0.00 0.00 39.64 38.40 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 -2.20 1.16 0.12 4.28 1.48 -0.46 -0.49 118.94 122.83 1wnj s TRP 29 Ca -0.02 -0.56 -0.02 0.00 -1.06 0.00 0.00 56.10 54.45 1wnj s TRP 29 Cb 0.02 -0.64 -0.04 0.00 -1.16 0.00 0.00 33.47 31.66 1wnj s TRP 29 CO 0.16 0.05 0.07 0.08 -4.06 0.00 0.00 176.95 173.25 1wnj s VAL 30 N -1.93 0.12 0.16 -0.66 1.01 0.07 -1.01 120.40 118.16 1wnj s VAL 30 Ca 0.03 -1.83 0.06 0.00 0.00 0.00 0.00 61.98 60.24 1wnj s VAL 30 Cb -0.06 -1.93 -0.04 0.00 0.00 0.00 0.00 36.38 34.35 1wnj s VAL 30 CO 0.01 -0.54 -0.13 0.42 0.00 0.00 0.00 175.10 174.86 1wnj s THR 31 N -4.02 1.46 -0.07 3.92 -4.23 -0.07 -0.87 115.64 111.76 1wnj s THR 31 Ca 0.20 -2.04 -0.00 0.00 -1.18 0.00 0.00 61.69 58.68 1wnj s THR 31 Cb 0.07 -1.85 0.02 0.00 1.34 0.00 0.00 72.50 72.08 1wnj s THR 31 CO -0.01 -0.59 -0.04 -0.36 -0.54 0.00 0.00 174.62 173.09 1wnj s PHE 32 N -2.86 0.90 0.55 3.99 0.08 0.22 -0.62 117.98 120.25 1wnj s PHE 32 Ca 0.17 -0.32 0.09 0.00 0.12 0.00 0.00 56.93 56.99 1wnj s PHE 32 Cb -0.01 -0.86 0.07 0.00 -0.57 0.00 0.00 43.02 41.66 1wnj s PHE 32 CO 0.04 -0.32 0.76 0.15 -0.10 0.00 0.00 175.22 175.75 1wnj s LYS 33 N 1.50 2.38 0.03 0.44 1.02 0.23 -2.81 119.74 122.53 1wnj s LYS 33 Ca -0.01 -1.54 0.08 0.00 0.02 0.00 0.00 55.97 54.51 1wnj s LYS 33 Cb -0.13 -2.66 -0.03 0.00 -0.52 0.00 0.00 37.83 34.49 1wnj s LYS 33 CO -0.04 -0.77 -0.21 0.71 -0.92 0.00 0.00 175.35 174.12 1wnj s TYR 34 N -2.63 2.48 0.05 3.18 1.51 -1.26 -0.76 117.35 119.92 1wnj s TYR 34 Ca 0.61 -0.31 -0.04 0.00 -1.01 0.00 0.00 57.07 56.31 1wnj s TYR 34 Cb -0.07 -1.45 -0.02 0.00 -0.11 0.00 0.00 41.96 40.31 1wnj s TYR 34 CO 0.38 0.19 0.06 0.34 -1.11 0.00 0.00 175.55 175.41 1wnj s ASP 35 N -1.26 0.26 0.00 2.29 2.15 -0.77 -4.89 116.67 114.44 1wnj s ASP 35 Ca 0.13 -0.67 0.00 0.00 0.43 0.00 0.00 52.55 52.44 1wnj s ASP 35 Cb -0.10 0.22 0.00 0.00 -0.30 0.00 0.00 42.92 42.74 1wnj s ASP 35 CO 0.03 -0.54 0.00 0.61 -0.17 0.00 0.00 175.17 175.10 1wnj n GLY 36 N 0.56 0.97 2.45 2.66 0.00 -1.26 -0.13 105.19 110.44 1wnj n GLY 36 Ca -0.18 0.59 -0.13 0.00 0.00 0.00 0.00 46.02 46.30 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 2.76 3.23 -3.77 1.61 3.41 -1.26 -5.08 113.62 114.52 1wnj n SER 37 Ca 0.00 -2.96 -0.11 0.00 -0.26 0.00 0.00 58.87 55.54 1wnj n SER 37 Cb 0.00 -0.43 -0.05 0.00 -0.26 0.00 0.00 64.21 63.47 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 -4.24 0.00 -0.11 6.66 -1.32 0.81 -1.41 115.64 116.03 1wnj s THR 38 Ca 0.39 -1.52 -0.07 0.00 -1.21 0.00 0.00 61.69 59.27 1wnj s THR 38 Cb 0.38 -2.39 -0.04 0.00 -1.51 0.00 0.00 72.50 68.94 1wnj s THR 38 CO -0.01 0.00 0.16 -0.63 -2.21 0.00 0.00 174.62 171.92 1wnj s ILE 39 N -3.70 5.48 0.14 5.08 -1.09 -1.25 -1.85 121.20 124.01 1wnj s ILE 39 Ca 0.27 0.24 0.06 0.00 -2.23 0.00 0.00 60.65 58.99 1wnj s ILE 39 Cb 0.00 -3.42 -0.04 0.00 -1.58 0.00 0.00 42.46 37.42 1wnj s ILE 39 CO 0.13 0.62 -0.13 0.68 -1.23 0.00 0.00 174.94 175.00 1wnj s VAL 40 N -1.03 1.31 0.62 2.92 -7.23 0.06 -2.91 120.40 114.14 1wnj s VAL 40 Ca 0.16 -1.85 -0.16 0.00 -1.81 0.00 0.00 61.98 58.32 1wnj s VAL 40 Cb -0.12 -1.65 -0.02 0.00 0.56 0.00 0.00 36.38 35.15 1wnj s VAL 40 CO 0.05 -0.53 1.09 -2.16 -0.31 0.00 0.00 175.10 173.24 1wnj s PRO 41 N -3.04 3.05 0.00 4.82 0.04 -1.26 -0.60 135.00 138.00 1wnj s PRO 41 Ca 0.12 1.34 0.00 0.00 0.04 0.00 0.00 61.00 62.50 1wnj s PRO 41 Cb -0.03 -1.99 0.00 0.00 0.04 0.00 0.00 34.50 32.53 1wnj s PRO 41 CO 0.03 -1.04 0.00 0.41 0.04 0.00 0.00 177.00 176.44 1wnj n GLY 42 N -0.62 6.69 3.47 0.56 0.00 0.21 -4.49 105.19 111.01 1wnj n GLY 42 Ca 0.10 -1.80 -0.34 0.00 0.00 0.00 0.00 46.02 43.98 1wnj n GLY 42 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1wnj n GLU 43 N 0.00 -0.05 -4.12 1.61 -0.58 -1.26 -4.52 120.64 111.71 1wnj n GLU 43 Ca 0.00 0.04 -0.11 0.00 -0.42 0.00 0.00 57.16 56.67 1wnj n GLU 43 Cb 0.00 -1.93 -0.08 0.00 -0.57 0.00 0.00 31.44 28.85 1wnj n GLU 43 CO 0.00 0.00 0.00 1.14 -0.48 0.00 0.00 177.13 177.79 1wnj s GLN 44 N -3.45 1.33 -0.02 3.49 0.00 -1.26 -0.90 119.66 118.85 1wnj s GLN 44 Ca 0.62 -1.48 -0.30 0.00 -0.00 0.00 0.00 55.36 54.20 1wnj s GLN 44 Cb -0.26 0.35 0.11 0.00 0.00 0.00 0.00 33.01 33.20 1wnj s GLN 44 CO 0.62 -0.48 1.15 0.20 0.00 0.00 0.00 175.29 176.78 1wnj s GLY 45 N -3.10 -0.35 -0.01 2.60 0.00 -0.18 -4.96 107.32 101.31 1wnj s GLY 45 Ca 0.32 0.82 0.22 0.00 0.00 0.00 0.00 44.72 46.09 1wnj s GLY 45 CO 0.11 0.22 0.59 0.00 0.00 0.00 0.00 173.10 174.01 1wnj n ALA 46 N -0.36 3.07 -2.66 3.20 0.00 -1.26 -0.91 120.51 121.59 1wnj n ALA 46 Ca -0.06 -0.51 -0.22 0.00 0.00 0.00 0.00 53.44 52.65 1wnj n ALA 46 Cb 0.61 -0.78 -0.15 0.00 0.00 0.00 0.00 19.45 19.13 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 -3.43 1.19 0.00 0.00 2.56 -1.26 -4.57 118.70 113.18 1wnj s GLU 47 Ca -0.05 -0.49 0.29 0.00 0.00 0.00 0.00 54.97 54.72 1wnj s GLU 47 Cb 0.14 -1.13 1.26 0.00 2.00 0.00 0.00 34.13 36.40 1wnj s GLU 47 CO 0.89 0.27 1.88 0.98 -0.56 0.00 0.00 175.26 178.73 1wnj n TYR 48 N 2.84 0.00 -0.21 5.30 9.36 -1.26 -3.85 117.16 129.35 1wnj n TYR 48 Ca -0.15 0.00 0.05 0.00 3.32 0.00 0.00 57.90 61.12 1wnj n TYR 48 Cb 0.55 -0.21 0.32 0.00 -0.63 0.00 0.00 39.34 39.37 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 0.43 0.81 -0.64 2.98 4.15 -2.02 -0.61 115.11 120.21 1wnj h GLN 49 Ca 0.00 -0.05 -0.09 0.00 0.77 0.00 0.00 58.65 59.28 1wnj h GLN 49 Cb 0.35 -0.18 -0.02 0.00 0.21 0.00 0.00 27.48 27.84 1wnj h GLN 49 CO 0.00 0.53 0.04 0.45 -1.93 0.00 0.00 178.83 177.93 1wnj h HIS 50 N 0.83 1.18 -0.65 3.99 3.86 -2.02 -3.17 115.15 119.17 1wnj h HIS 50 Ca 0.32 -0.19 0.08 0.00 -1.16 0.00 0.00 60.37 59.43 1wnj h HIS 50 Cb 0.22 -0.31 -0.04 0.00 1.06 0.00 0.00 27.41 28.33 1wnj h HIS 50 CO -0.00 1.01 0.43 0.35 0.86 0.00 0.00 177.93 180.59 1wnj h PHE 51 N 1.01 0.59 -0.58 2.45 3.57 -1.34 -0.91 116.94 121.73 1wnj h PHE 51 Ca 0.19 0.02 0.01 0.00 3.53 0.00 0.00 57.97 61.71 1wnj h PHE 51 Cb 0.51 -0.19 -0.03 0.00 2.79 0.00 0.00 35.95 39.03 1wnj h PHE 51 CO 0.04 0.30 0.38 0.82 -2.23 0.00 0.00 178.31 177.62 1wnj h ILE 52 N 0.57 1.15 0.00 1.41 1.08 -1.50 -1.53 117.51 118.70 1wnj h ILE 52 Ca 0.29 -0.27 -0.11 0.00 -0.39 0.00 0.00 64.86 64.38 1wnj h ILE 52 Cb 0.39 0.30 -0.02 0.00 -3.07 0.00 0.00 36.82 34.42 1wnj h ILE 52 CO -0.09 0.14 -0.93 1.56 -0.69 0.00 0.00 178.15 178.15 1wnj h GLN 53 N 0.79 0.00 0.00 2.37 1.08 -1.36 -3.32 115.11 114.67 1wnj h GLN 53 Ca 0.21 0.00 -0.04 0.00 -1.45 0.00 0.00 58.65 57.38 1wnj h GLN 53 Cb -0.09 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 27.34 1wnj h GLN 53 CO -0.05 0.29 -0.17 1.96 -0.95 0.00 0.00 178.83 179.91 1wnj h GLN 54 N 0.00 0.00 -6.41 1.46 1.08 -0.36 -3.42 115.11 107.47 1wnj h GLN 54 Ca -0.07 0.00 -0.57 0.00 -1.45 0.00 0.00 58.65 56.56 1wnj h GLN 54 Cb 1.38 0.00 -0.05 0.00 -0.05 0.00 0.00 27.48 28.76 1wnj h GLN 54 CO 0.04 0.17 1.01 0.00 -0.95 0.00 0.00 178.83 179.11 1wnj s THR 56 N 4.76 2.56 0.00 0.00 -4.23 -1.26 -5.05 115.64 112.42 1wnj s THR 56 Ca 0.59 -0.64 0.00 0.00 -1.18 0.00 0.00 61.69 60.45 1wnj s THR 56 Cb -0.16 -2.92 0.00 0.00 1.34 0.00 0.00 72.50 70.76 1wnj s THR 56 CO 0.27 0.00 0.77 -0.90 -0.54 0.00 0.00 174.62 174.21 1wnj n ASP 57 N -2.43 0.00 -0.07 3.99 5.75 -1.26 -4.54 116.55 117.98 1wnj n ASP 57 Ca 0.09 0.77 -0.09 0.00 -0.01 0.00 0.00 54.79 55.55 1wnj n ASP 57 Cb 0.60 -0.27 -0.09 0.00 -1.03 0.00 0.00 41.12 40.34 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 -1.79 2.36 -4.55 -1.12 -0.08 -1.26 -4.07 116.55 106.04 1wnj n ASP 58 Ca 0.00 -0.05 -0.35 0.00 -1.51 0.00 0.00 54.79 52.88 1wnj n ASP 58 Cb 0.00 0.21 0.10 0.00 2.34 0.00 0.00 41.12 43.77 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 -2.75 1.67 -4.10 5.18 0.24 -1.26 -3.16 118.33 114.14 1wnj n VAL 59 Ca -0.25 -0.29 -0.35 0.00 -2.04 0.00 0.00 64.34 61.40 1wnj n VAL 59 Cb 0.85 -0.91 -0.09 0.00 -1.47 0.00 0.00 33.84 32.22 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 -3.44 3.54 0.15 7.34 1.70 -1.26 -2.03 118.95 124.95 1wnj s ARG 60 Ca 0.67 -0.32 -0.04 0.00 -0.47 0.00 0.00 55.73 55.58 1wnj s ARG 60 Cb -0.30 -3.07 -0.03 0.00 -0.57 0.00 0.00 34.95 30.98 1wnj s ARG 60 CO 0.56 0.52 0.14 -1.17 -1.08 0.00 0.00 175.30 174.28 1wnj s LEU 61 N -0.34 1.43 0.10 -1.89 2.96 0.08 -4.94 118.68 116.10 1wnj s LEU 61 Ca 0.09 -1.10 0.05 0.00 -0.22 0.00 0.00 54.13 52.94 1wnj s LEU 61 Cb -0.12 0.63 -0.04 0.00 0.50 0.00 0.00 46.19 47.16 1wnj s LEU 61 CO 0.02 -0.80 -0.12 -0.36 -1.32 0.00 0.00 176.35 173.77 1wnj s PHE 62 N -4.03 1.20 0.05 5.38 0.40 -1.12 -0.44 117.98 119.42 1wnj s PHE 62 Ca 0.23 -0.60 0.02 0.00 -0.60 0.00 0.00 56.93 55.98 1wnj s PHE 62 Cb 0.06 -0.65 -0.03 0.00 0.51 0.00 0.00 43.02 42.92 1wnj s PHE 62 CO 0.02 0.06 -0.07 0.00 0.70 0.00 0.00 175.22 175.93 1wnj s ALA 63 N -2.21 0.60 -0.13 5.36 0.00 0.35 -0.61 121.76 125.12 1wnj s ALA 63 Ca 0.06 -0.86 0.01 0.00 0.00 0.00 0.00 51.96 51.17 1wnj s ALA 63 Cb -0.04 0.08 0.02 0.00 0.00 0.00 0.00 23.12 23.17 1wnj s ALA 63 CO 0.01 -0.08 -0.17 0.12 0.00 0.00 0.00 175.76 175.65 1wnj s PHE 64 N -1.84 2.24 -0.01 0.00 5.36 -0.05 -0.51 117.98 123.17 1wnj s PHE 64 Ca -0.06 -1.15 0.04 0.00 -0.96 0.00 0.00 56.93 54.79 1wnj s PHE 64 Cb -0.07 -1.59 -0.01 0.00 -0.34 0.00 0.00 43.02 41.01 1wnj s PHE 64 CO -0.01 -0.58 -0.12 0.08 -1.46 0.00 0.00 175.22 173.13 1wnj s VAL 65 N 1.09 0.99 -0.13 3.12 1.01 -0.88 -0.75 120.40 124.85 1wnj s VAL 65 Ca -0.03 -0.52 -0.23 0.00 0.00 0.00 0.00 61.98 61.20 1wnj s VAL 65 Cb -0.14 -0.83 -0.03 0.00 0.00 0.00 0.00 36.38 35.38 1wnj s VAL 65 CO -0.05 0.28 0.71 -0.60 0.00 0.00 0.00 175.10 175.45 1wnj s ARG 66 N -0.22 4.34 0.22 2.72 3.00 0.36 -1.98 118.95 127.39 1wnj s ARG 66 Ca 0.03 0.84 0.01 0.00 -1.00 0.00 0.00 55.73 55.61 1wnj s ARG 66 Cb -0.06 -3.51 -0.05 0.00 0.00 0.00 0.00 34.95 31.33 1wnj s ARG 66 CO -0.00 -0.12 0.08 0.12 0.00 0.00 0.00 175.30 175.38 1wnj s PHE 67 N 1.44 1.33 -0.19 5.12 2.19 0.09 -4.90 117.98 123.07 1wnj s PHE 67 Ca 0.35 -1.19 0.00 0.00 0.33 0.00 0.00 56.93 56.42 1wnj s PHE 67 Cb -0.17 -0.75 0.04 0.00 -1.31 0.00 0.00 43.02 40.84 1wnj s PHE 67 CO 0.14 -0.38 -0.07 0.99 1.83 0.00 0.00 175.22 177.73 1wnj s THR 68 N -3.84 1.33 -0.01 0.12 2.01 -1.26 -1.14 115.64 112.85 1wnj s THR 68 Ca 0.34 -0.83 -0.06 0.00 0.31 0.00 0.00 61.69 61.44 1wnj s THR 68 Cb 0.07 -1.49 0.00 0.00 0.01 0.00 0.00 72.50 71.09 1wnj s THR 68 CO 0.10 0.11 0.13 -0.89 -0.69 0.00 0.00 174.62 173.37 1wnj s THR 69 N 1.53 0.06 0.00 -0.82 2.01 -1.26 -4.96 115.64 112.20 1wnj s THR 69 Ca -0.01 -0.53 0.00 0.00 0.31 0.00 0.00 61.69 61.46 1wnj s THR 69 Cb -0.16 -0.36 0.00 0.00 0.01 0.00 0.00 72.50 71.99 1wnj s THR 69 CO -0.08 -0.29 0.00 0.61 -0.69 0.00 0.00 174.62 174.17 1wnj n GLY 70 N 1.86 1.84 3.67 4.40 0.00 -1.26 -4.63 105.19 111.07 1wnj n GLY 70 Ca -0.20 -1.14 -0.43 0.00 0.00 0.00 0.00 46.02 44.25 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 7.07 0.27 1.61 1.01 -1.26 -4.50 116.67 120.86 1wnj s ASP 71 Ca 0.00 1.58 -0.05 0.00 0.71 0.00 0.00 52.55 54.80 1wnj s ASP 71 Cb 0.00 -2.55 -0.01 0.00 1.01 0.00 0.00 42.92 41.37 1wnj s ASP 71 CO 0.00 -0.65 0.36 0.00 0.21 0.00 0.00 175.17 175.09 1wnj s ALA 72 N 2.92 0.64 -2.00 5.23 0.00 -1.26 -5.02 121.76 122.27 1wnj s ALA 72 Ca 0.50 -1.41 0.14 0.00 0.00 0.00 0.00 51.96 51.19 1wnj s ALA 72 Cb -0.19 1.22 0.81 0.00 0.00 0.00 0.00 23.12 24.96 1wnj s ALA 72 CO 0.14 -0.74 1.30 -1.33 0.00 0.00 0.00 175.76 175.12 1wnj n MET 73 N -0.42 0.67 -4.12 0.00 2.81 -1.26 -4.71 117.12 110.09 1wnj n MET 73 Ca 0.01 0.00 -0.11 0.00 -1.81 0.00 0.00 57.70 55.79 1wnj n MET 73 Cb 0.63 -1.32 -0.09 0.00 -0.71 0.00 0.00 33.22 31.73 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 -1.76 0.11 0.95 7.83 0.01 -1.26 -5.16 113.70 114.42 1wnj s SER 74 Ca 0.20 -1.21 -0.12 0.00 1.31 0.00 0.00 55.95 56.14 1wnj s SER 74 Cb 0.09 0.42 0.16 0.00 0.21 0.00 0.00 66.02 66.90 1wnj s SER 74 CO 0.16 -0.89 1.09 -0.54 0.41 0.00 0.00 173.24 173.46 1wnj s LYS 75 N -4.09 0.79 0.08 12.44 -0.14 -1.26 -4.96 119.74 122.60 1wnj s LYS 75 Ca 0.31 0.89 0.04 0.00 -1.36 0.00 0.00 55.97 55.85 1wnj s LYS 75 Cb 0.05 -1.75 -0.03 0.00 -1.68 0.00 0.00 37.83 34.42 1wnj s LYS 75 CO 0.09 -2.58 -0.10 1.03 -0.76 0.00 0.00 175.35 173.02 1wnj s ARG 76 N -4.82 0.79 -0.09 1.68 0.52 -1.26 -4.96 118.95 110.81 1wnj s ARG 76 Ca 0.65 -1.07 0.01 0.00 -0.52 0.00 0.00 55.73 54.79 1wnj s ARG 76 Cb -0.20 -0.52 0.02 0.00 0.52 0.00 0.00 34.95 34.77 1wnj s ARG 76 CO 0.58 0.09 -0.09 0.45 0.02 0.00 0.00 175.30 176.35 1wnj s SER 77 N -2.24 1.97 0.03 0.23 0.15 -1.26 -4.15 113.70 108.43 1wnj s SER 77 Ca 0.02 -0.29 0.04 0.00 0.70 0.00 0.00 55.95 56.42 1wnj s SER 77 Cb -0.05 -0.81 -0.02 0.00 -1.71 0.00 0.00 66.02 63.44 1wnj s SER 77 CO 0.00 -0.06 -0.11 -0.54 1.20 0.00 0.00 173.24 173.73 1wnj s LYS 78 N 1.31 0.75 0.03 5.44 1.02 -0.29 -4.93 119.74 123.07 1wnj s LYS 78 Ca -0.03 -0.65 0.06 0.00 0.02 0.00 0.00 55.97 55.38 1wnj s LYS 78 Cb -0.14 -0.70 -0.03 0.00 -0.52 0.00 0.00 37.83 36.44 1wnj s LYS 78 CO -0.04 0.17 -0.15 -0.06 -0.92 0.00 0.00 175.35 174.36 1wnj s PHE 79 N -0.83 2.65 -0.19 3.18 0.40 -1.26 -0.73 117.98 121.20 1wnj s PHE 79 Ca -0.01 -0.20 -0.01 0.00 -0.60 0.00 0.00 56.93 56.12 1wnj s PHE 79 Cb -0.07 -1.51 0.00 0.00 0.51 0.00 0.00 43.02 41.95 1wnj s PHE 79 CO 0.01 0.28 -0.13 0.00 0.70 0.00 0.00 175.22 176.08 1wnj s ALA 80 N -0.94 2.54 -0.38 5.36 0.00 -0.84 -0.86 121.76 126.65 1wnj s ALA 80 Ca 0.15 -1.16 -0.21 0.00 0.00 0.00 0.00 51.96 50.75 1wnj s ALA 80 Cb -0.11 -1.38 0.01 0.00 0.00 0.00 0.00 23.12 21.64 1wnj s ALA 80 CO 0.06 -0.31 0.64 -1.17 0.00 0.00 0.00 175.76 174.98 1wnj s LEU 81 N 1.25 4.31 -0.04 0.00 1.98 -0.66 -2.07 118.68 123.46 1wnj s LEU 81 Ca 0.03 0.01 -0.02 0.00 -2.89 0.00 0.00 54.13 51.26 1wnj s LEU 81 Cb -0.14 -2.78 -0.04 0.00 0.66 0.00 0.00 46.19 43.90 1wnj s LEU 81 CO -0.07 -0.65 0.10 -0.63 -1.89 0.00 0.00 176.35 173.21 1wnj s ILE 82 N 2.76 4.95 -0.14 6.68 1.09 0.33 -0.71 121.20 136.16 1wnj s ILE 82 Ca 0.24 -0.23 0.02 0.00 -1.10 0.00 0.00 60.65 59.58 1wnj s ILE 82 Cb -0.14 -3.24 0.02 0.00 -1.06 0.00 0.00 42.46 38.04 1wnj s ILE 82 CO 0.16 0.42 -0.18 -0.89 -0.10 0.00 0.00 174.94 174.35 1wnj s THR 83 N -1.15 1.80 -0.24 2.92 2.01 -0.01 -0.49 115.64 120.47 1wnj s THR 83 Ca 0.21 -0.81 -0.10 0.00 0.31 0.00 0.00 61.69 61.30 1wnj s THR 83 Cb -0.12 -1.62 -0.05 0.00 0.01 0.00 0.00 72.50 70.72 1wnj s THR 83 CO 0.12 0.50 0.15 0.86 -0.69 0.00 0.00 174.62 175.56 1wnj s TRP 84 N 1.06 3.27 -0.34 4.92 -0.11 0.41 -0.88 118.94 127.27 1wnj s TRP 84 Ca -0.03 0.14 0.01 0.00 1.22 0.00 0.00 56.10 57.45 1wnj s TRP 84 Cb -0.14 -2.27 0.10 0.00 -1.50 0.00 0.00 33.47 29.66 1wnj s TRP 84 CO -0.05 -0.00 0.10 0.42 -4.62 0.00 0.00 176.95 172.80 1wnj s ILE 85 N 1.18 1.48 -0.09 5.86 -1.09 -0.57 -0.74 121.20 127.24 1wnj s ILE 85 Ca 0.07 -1.92 -0.40 0.00 -2.23 0.00 0.00 60.65 56.17 1wnj s ILE 85 Cb -0.14 -2.10 -0.18 0.00 -1.58 0.00 0.00 42.46 38.46 1wnj s ILE 85 CO 0.05 -0.68 1.36 0.61 -1.23 0.00 0.00 174.94 175.05 1wnj n GLY 86 N 4.44 0.24 0.00 6.18 0.00 -0.86 -4.24 105.19 110.95 1wnj n GLY 86 Ca 0.01 0.81 0.00 0.00 0.00 0.00 0.00 46.02 46.84 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 2.88 0.00 0.07 1.61 2.13 -1.24 -1.20 120.64 124.89 1wnj n GLU 87 Ca 0.22 0.28 -0.17 0.00 0.66 0.00 0.00 57.16 58.15 1wnj n GLU 87 Cb 0.11 -1.60 -0.14 0.00 0.27 0.00 0.00 31.44 30.07 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 0.41 -3.56 4.31 2.35 -1.83 -3.47 115.58 113.80 1wnj h ASN 88 Ca 0.00 -0.55 -0.52 0.00 -0.55 0.00 0.00 56.30 54.69 1wnj h ASN 88 Cb 0.21 -0.13 0.01 0.00 0.05 0.00 0.00 38.32 38.45 1wnj h ASN 88 CO 0.00 1.45 0.49 0.54 -1.65 0.00 0.00 177.43 178.26 1wnj s VAL 89 N -2.62 3.82 0.32 2.81 0.11 -0.34 -5.03 120.40 119.46 1wnj s VAL 89 Ca -0.08 1.56 -0.02 0.00 -2.93 0.00 0.00 61.98 60.51 1wnj s VAL 89 Cb 0.07 -4.00 -0.01 0.00 -1.53 0.00 0.00 36.38 30.91 1wnj s VAL 89 CO 0.86 0.27 0.41 -0.55 -3.33 0.00 0.00 175.10 172.76 1wnj s SER 90 N -0.08 0.84 0.00 3.54 0.15 -1.26 -4.83 113.70 112.05 1wnj s SER 90 Ca 0.50 -1.45 0.00 0.00 0.70 0.00 0.00 55.95 55.69 1wnj s SER 90 Cb -0.30 0.61 0.00 0.00 -1.71 0.00 0.00 66.02 64.62 1wnj s SER 90 CO 0.35 -1.20 0.00 0.61 1.20 0.00 0.00 173.24 174.21 1wnj n GLY 91 N -0.52 0.17 0.26 9.45 0.00 -1.26 -3.97 105.19 109.32 1wnj n GLY 91 Ca 0.02 -1.02 0.02 0.00 0.00 0.00 0.00 46.02 45.04 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 0.32 -1.38 0.99 6.46 -2.00 -1.60 115.31 118.09 1wnj h LEU 92 Ca 0.00 0.08 -0.01 0.00 -0.12 0.00 0.00 57.88 57.84 1wnj h LEU 92 Cb 0.00 0.05 -0.03 0.00 -0.73 0.00 0.00 40.66 39.95 1wnj h LEU 92 CO 0.00 0.16 0.30 1.56 -0.62 0.00 0.00 178.44 179.85 1wnj h GLN 93 N 0.48 0.72 -0.18 1.25 7.50 -1.99 0.21 115.11 123.11 1wnj h GLN 93 Ca 0.36 -0.06 -0.10 0.00 0.50 0.00 0.00 58.65 59.35 1wnj h GLN 93 Cb 0.47 -0.15 -0.00 0.00 0.05 0.00 0.00 27.48 27.85 1wnj h GLN 93 CO -0.33 0.52 -0.26 -0.09 -1.50 0.00 0.00 178.83 177.16 1wnj h ARG 94 N 0.73 0.50 0.00 1.46 2.43 -1.51 -3.05 114.38 114.93 1wnj h ARG 94 Ca 0.19 -0.29 -0.01 0.00 -0.81 0.00 0.00 59.98 59.05 1wnj h ARG 94 Cb -0.00 0.03 -0.00 0.00 -0.42 0.00 0.00 29.97 29.57 1wnj h ARG 94 CO -0.03 0.89 -0.06 0.00 -1.51 0.00 0.00 179.97 179.25 1wnj h ALA 95 N 0.60 1.66 0.38 2.80 0.00 -0.36 -2.25 119.26 122.10 1wnj h ALA 95 Ca 0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 1wnj h ALA 95 Cb 0.84 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.61 1wnj h ALA 95 CO 0.06 0.08 -0.24 0.87 0.00 0.00 0.00 179.25 180.02 1wnj h LYS 96 N 0.00 -0.58 -0.67 0.00 1.79 -0.52 -0.79 116.57 115.80 1wnj h LYS 96 Ca -0.00 0.04 0.13 0.00 -2.18 0.00 0.00 60.65 58.63 1wnj h LYS 96 Cb 0.13 0.13 -0.09 0.00 -1.58 0.00 0.00 32.23 30.82 1wnj h LYS 96 CO 0.01 -0.39 0.21 1.15 -1.08 0.00 0.00 179.45 179.35 1wnj h THR 97 N -0.60 0.65 0.00 -0.16 2.02 -1.42 0.35 112.91 113.74 1wnj h THR 97 Ca -0.04 -0.12 -0.00 0.00 0.77 0.00 0.00 66.41 67.02 1wnj h THR 97 Cb 0.50 0.27 -0.00 0.00 -1.74 0.00 0.00 68.15 67.18 1wnj h THR 97 CO 0.03 0.06 -0.01 1.23 0.37 0.00 0.00 175.52 177.20 1wnj h GLY 98 N 0.35 0.00 -0.03 2.16 0.00 -0.92 0.27 103.07 104.90 1wnj h GLY 98 Ca 0.36 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.69 1wnj h GLY 98 CO -0.40 0.00 -0.91 2.41 0.00 0.00 0.00 176.54 177.63 1wnj n THR 99 N -3.92 0.00 -0.04 4.70 -1.04 0.06 -4.49 114.28 109.55 1wnj n THR 99 Ca -0.03 -0.04 0.02 0.00 -2.04 0.00 0.00 64.05 61.96 1wnj n THR 99 Cb 0.10 1.01 -0.13 0.00 -1.82 0.00 0.00 70.33 69.48 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 -1.42 0.96 -0.08 8.00 8.00 0.10 -4.49 116.55 127.62 1wnj n ASP 100 Ca 0.04 0.00 0.19 0.00 0.71 0.00 0.00 54.79 55.73 1wnj n ASP 100 Cb 0.31 1.46 0.61 0.00 -0.02 0.00 0.00 41.12 43.49 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 0.17 0.00 -1.24 1.57 -1.22 0.20 116.57 116.05 1wnj h LYS 101 Ca -0.17 -0.01 -0.07 0.00 -1.87 0.00 0.00 60.65 58.53 1wnj h LYS 101 Cb 1.27 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 33.53 1wnj h LYS 101 CO 0.01 0.12 -0.32 0.00 -0.57 0.00 0.00 179.45 178.68 1wnj h THR 102 N 0.18 1.17 0.39 -0.16 1.03 -1.86 -1.21 112.91 112.45 1wnj h THR 102 Ca 0.32 -1.12 -0.02 0.00 -0.01 0.00 0.00 66.41 65.58 1wnj h THR 102 Cb 0.99 1.61 0.00 0.00 -1.07 0.00 0.00 68.15 69.69 1wnj h THR 102 CO -0.05 0.31 -0.19 -0.07 -0.01 0.00 0.00 175.52 175.51 1wnj h LEU 103 N 0.00 -0.44 -2.09 0.00 3.38 -0.87 -1.29 115.31 114.00 1wnj h LEU 103 Ca -0.00 0.02 0.02 0.00 0.09 0.00 0.00 57.88 58.00 1wnj h LEU 103 Cb 0.59 0.11 -0.00 0.00 0.09 0.00 0.00 40.66 41.45 1wnj h LEU 103 CO 0.04 -0.18 0.04 1.62 0.09 0.00 0.00 178.44 180.05 1wnj h VAL 104 N -0.79 0.87 0.00 1.22 3.04 -1.61 0.39 116.25 119.37 1wnj h VAL 104 Ca -0.05 0.00 -0.04 0.00 -1.01 0.00 0.00 66.70 65.59 1wnj h VAL 104 Cb 0.40 0.97 -0.01 0.00 -2.01 0.00 0.00 31.29 30.64 1wnj h VAL 104 CO 0.09 0.00 -0.21 0.50 -1.01 0.00 0.00 177.57 176.93 1wnj h LYS 105 N 0.00 0.00 0.00 4.17 3.64 -1.05 0.11 116.57 123.44 1wnj h LYS 105 Ca 0.03 0.00 -0.04 0.00 -1.27 0.00 0.00 60.65 59.37 1wnj h LYS 105 Cb 0.12 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 31.93 1wnj h LYS 105 CO -0.00 0.21 -0.19 0.93 -2.27 0.00 0.00 179.45 178.14 1wnj h GLU 106 N 0.00 0.00 0.02 1.90 5.08 0.30 -0.11 114.58 121.77 1wnj h GLU 106 Ca -0.00 0.00 -0.16 0.00 -1.00 0.00 0.00 59.36 58.20 1wnj h GLU 106 Cb 0.46 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.69 1wnj h GLU 106 CO 0.03 0.19 -0.85 0.28 -1.00 0.00 0.00 179.01 177.66 1wnj h VAL 107 N 0.00 1.24 -0.19 3.13 2.07 -1.28 -3.38 116.25 117.85 1wnj h VAL 107 Ca -0.00 -2.28 -0.07 0.00 0.82 0.00 0.00 66.70 65.17 1wnj h VAL 107 Cb 0.40 2.72 -0.04 0.00 -1.52 0.00 0.00 31.29 32.84 1wnj h VAL 107 CO 0.02 0.48 0.09 0.52 0.02 0.00 0.00 177.57 178.71 1wnj n VAL 108 N -4.40 1.15 0.19 2.57 0.31 0.29 -4.53 118.33 113.91 1wnj n VAL 108 Ca -0.23 -0.38 0.17 0.00 -0.01 0.00 0.00 64.34 63.88 1wnj n VAL 108 Cb 0.65 -0.71 0.81 0.00 -0.91 0.00 0.00 33.84 33.67 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 0.49 0.00 -4.72 5.55 1.08 -1.20 -3.09 115.11 113.22 1wnj h GLN 109 Ca 0.09 0.00 -0.74 0.00 -1.45 0.00 0.00 58.65 56.55 1wnj h GLN 109 Cb 1.19 0.00 -0.18 0.00 -0.05 0.00 0.00 27.48 28.44 1wnj h GLN 109 CO 0.19 0.00 1.29 1.21 -0.95 0.00 0.00 178.83 180.58 1wnj s ASN 110 N -5.93 7.06 0.32 1.46 2.47 -1.26 -4.93 114.94 114.13 1wnj s ASN 110 Ca -0.05 -2.98 -0.05 0.00 0.42 0.00 0.00 52.86 50.21 1wnj s ASN 110 Cb 0.16 -2.39 0.00 0.00 -1.45 0.00 0.00 41.25 37.56 1wnj s ASN 110 CO 0.57 -0.74 0.46 0.72 -3.72 0.00 0.00 177.10 174.39 1wnj s PHE 111 N 1.52 0.91 -0.00 0.43 -0.71 -1.17 -4.78 117.98 114.17 1wnj s PHE 111 Ca 0.42 -1.18 -0.04 0.00 -1.04 0.00 0.00 56.93 55.09 1wnj s PHE 111 Cb -0.03 -0.03 -0.01 0.00 -1.21 0.00 0.00 43.02 41.73 1wnj s PHE 111 CO -0.01 -1.09 -0.07 0.00 -1.34 0.00 0.00 175.22 172.71 1wnj n ALA 112 N -0.51 2.04 -2.40 1.99 0.00 -0.04 -4.79 120.51 116.81 1wnj n ALA 112 Ca 0.00 -0.21 -0.20 0.00 0.00 0.00 0.00 53.44 53.03 1wnj n ALA 112 Cb 0.62 0.09 -0.10 0.00 0.00 0.00 0.00 19.45 20.06 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 -1.71 1.61 0.27 0.00 3.01 -1.13 -5.02 119.74 116.78 1wnj s LYS 113 Ca -0.06 -1.91 0.07 0.00 -1.01 0.00 0.00 55.97 53.06 1wnj s LYS 113 Cb 0.01 -0.47 -0.06 0.00 -1.01 0.00 0.00 37.83 36.30 1wnj s LYS 113 CO 0.09 -0.33 -0.06 -1.83 0.51 0.00 0.00 175.35 173.73 1wnj s GLU 114 N -3.89 1.53 -0.07 1.68 -1.05 -1.26 -1.65 118.70 113.99 1wnj s GLU 114 Ca 0.34 -1.77 -0.16 0.00 -0.15 0.00 0.00 54.97 53.24 1wnj s GLU 114 Cb 0.07 -1.14 0.03 0.00 -0.44 0.00 0.00 34.13 32.65 1wnj s GLU 114 CO 0.15 0.04 0.37 0.12 0.95 0.00 0.00 175.26 176.90 1wnj s PHE 115 N -3.02 -0.32 -0.13 4.83 2.19 0.11 -4.88 117.98 116.76 1wnj s PHE 115 Ca 0.29 0.65 0.02 0.00 0.33 0.00 0.00 56.93 58.21 1wnj s PHE 115 Cb 0.04 0.14 0.01 0.00 -1.31 0.00 0.00 43.02 41.90 1wnj s PHE 115 CO 0.12 -0.34 -0.18 0.08 1.83 0.00 0.00 175.22 176.73 1wnj s VAL 116 N -0.71 1.74 0.09 3.12 1.01 -1.26 -0.83 120.40 123.55 1wnj s VAL 116 Ca -0.08 -0.77 0.06 0.00 0.00 0.00 0.00 61.98 61.18 1wnj s VAL 116 Cb -0.04 -1.57 -0.03 0.00 0.00 0.00 0.00 36.38 34.74 1wnj s VAL 116 CO 0.03 0.49 -0.15 -0.63 0.00 0.00 0.00 175.10 174.84 1wnj s ILE 117 N 1.05 1.26 0.00 2.22 1.01 -0.06 -4.96 121.20 121.72 1wnj s ILE 117 Ca -0.04 -1.42 0.00 0.00 0.00 0.00 0.00 60.65 59.19 1wnj s ILE 117 Cb -0.15 -1.24 0.00 0.00 0.01 0.00 0.00 42.46 41.08 1wnj s ILE 117 CO -0.04 -0.23 0.01 -1.54 0.00 0.00 0.00 174.94 173.14 1wnj n SER 118 N 1.11 0.00 -4.23 3.58 3.41 -1.26 -1.51 113.62 114.72 1wnj n SER 118 Ca -0.20 -1.00 -0.24 0.00 -0.26 0.00 0.00 58.87 57.17 1wnj n SER 118 Cb 0.54 0.00 -0.14 0.00 -0.26 0.00 0.00 64.21 64.36 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 2.28 0.32 4.04 -1.08 -1.26 -3.67 116.67 117.31 1wnj s ASP 119 Ca 0.00 -0.53 0.05 0.00 -0.52 0.00 0.00 52.55 51.55 1wnj s ASP 119 Cb 0.00 -0.17 0.56 0.00 -1.46 0.00 0.00 42.92 41.85 1wnj s ASP 119 CO 0.00 0.11 1.82 -0.09 0.52 0.00 0.00 175.17 177.53 1wnj h ARG 120 N 4.76 0.44 -0.20 4.34 2.43 -1.99 -1.70 114.38 122.46 1wnj h ARG 120 Ca -0.42 -0.12 -0.06 0.00 -0.81 0.00 0.00 59.98 58.56 1wnj h ARG 120 Cb 1.17 -0.05 -0.00 0.00 -0.42 0.00 0.00 29.97 30.66 1wnj h ARG 120 CO 0.43 0.57 -0.12 0.87 -1.51 0.00 0.00 179.97 180.21 1wnj h LYS 121 N 0.41 0.43 -0.04 0.20 1.57 -1.99 -3.10 116.57 114.06 1wnj h LYS 121 Ca 0.08 -0.20 0.01 0.00 -1.87 0.00 0.00 60.65 58.67 1wnj h LYS 121 Cb 0.48 -0.01 -0.00 0.00 0.08 0.00 0.00 32.23 32.78 1wnj h LYS 121 CO 0.03 0.74 0.06 1.49 -0.57 0.00 0.00 179.45 181.20 1wnj h GLU 122 N 0.12 0.00 0.00 3.15 4.81 -1.90 -2.12 114.58 118.64 1wnj h GLU 122 Ca 0.04 0.00 -0.05 0.00 -0.13 0.00 0.00 59.36 59.22 1wnj h GLU 122 Cb 0.63 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.00 1wnj h GLU 122 CO 0.03 0.00 -0.26 1.25 -0.73 0.00 0.00 179.01 179.31 1wnj h LEU 123 N 0.00 0.00 -9.53 1.64 7.12 -1.23 -3.47 115.31 109.84 1wnj h LEU 123 Ca 0.02 0.00 -0.53 0.00 0.13 0.00 0.00 57.88 57.50 1wnj h LEU 123 Cb 0.13 0.00 0.02 0.00 -0.53 0.00 0.00 40.66 40.28 1wnj h LEU 123 CO -0.00 0.26 0.70 -1.61 -0.13 0.00 0.00 178.44 177.66 1wnj s GLU 124 N -3.19 4.34 0.59 1.25 0.41 -0.80 -4.93 118.70 116.37 1wnj s GLU 124 Ca 0.04 2.02 0.28 0.00 -0.41 0.00 0.00 54.97 56.91 1wnj s GLU 124 Cb 0.07 -3.27 1.69 0.00 -1.78 0.00 0.00 34.13 30.84 1wnj s GLU 124 CO 0.69 -0.41 2.15 0.93 -0.49 0.00 0.00 175.26 178.13 1wnj h GLU 125 N 6.84 0.00 0.03 1.61 4.39 -1.90 -3.14 114.58 122.40 1wnj h GLU 125 Ca -0.42 0.00 0.03 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 0.86 0.00 -0.30 0.22 -1.16 0.00 0.00 179.01 178.62 1wnj h ASP 126 N 0.00 -0.89 1.10 1.42 3.58 -1.96 -0.33 116.42 119.34 1wnj h ASP 126 Ca 0.06 0.11 -0.10 0.00 0.42 0.00 0.00 57.03 57.52 1wnj h ASP 126 Cb 0.32 0.36 -0.02 0.00 1.72 0.00 0.00 39.33 41.71 1wnj h ASP 126 CO -0.00 -0.37 -0.95 2.19 -2.88 0.00 0.00 179.24 177.23 1wnj h PHE 127 N -0.47 0.00 -1.00 0.28 -0.00 -1.92 -3.25 116.94 110.58 1wnj h PHE 127 Ca 0.05 0.00 0.11 0.00 -0.00 0.00 0.00 57.97 58.13 1wnj h PHE 127 Cb 0.54 0.00 -0.08 0.00 -0.00 0.00 0.00 35.95 36.41 1wnj h PHE 127 CO -0.32 0.39 0.63 0.82 -0.00 0.00 0.00 178.31 179.83 1wnj h ILE 128 N 0.00 0.95 -0.13 0.88 2.04 -1.42 0.17 117.51 120.00 1wnj h ILE 128 Ca -0.07 -0.35 0.05 0.00 1.00 0.00 0.00 64.86 65.49 1wnj h ILE 128 Cb 1.36 -0.16 -0.06 0.00 -0.74 0.00 0.00 36.82 37.21 1wnj h ILE 128 CO 0.04 0.19 -0.28 0.11 0.00 0.00 0.00 178.15 178.20 1wnj h LYS 129 N 1.02 -0.34 -0.26 2.37 1.57 -1.10 0.26 116.57 120.09 1wnj h LYS 129 Ca 0.48 0.02 -0.13 0.00 -1.87 0.00 0.00 60.65 59.16 1wnj h LYS 129 Cb 0.43 0.08 -0.01 0.00 0.08 0.00 0.00 32.23 32.81 1wnj h LYS 129 CO -0.25 -0.23 -0.36 1.03 -0.57 0.00 0.00 179.45 179.07 1wnj h SER 130 N -0.36 0.62 -0.69 0.86 0.87 -1.31 -0.48 113.55 113.07 1wnj h SER 130 Ca 0.10 -0.26 -0.06 0.00 -1.23 0.00 0.00 61.79 60.33 1wnj h SER 130 Cb 0.51 -0.17 -0.03 0.00 -0.44 0.00 0.00 62.40 62.26 1wnj h SER 130 CO -0.33 0.92 0.18 -0.08 -0.53 0.00 0.00 176.83 177.00 1wnj h GLU 131 N 0.50 1.10 -0.02 2.24 4.57 -0.25 0.35 114.58 123.06 1wnj h GLU 131 Ca 0.05 -0.25 -0.11 0.00 -1.18 0.00 0.00 59.36 57.87 1wnj h GLU 131 Cb 0.85 -0.15 -0.01 0.00 -0.16 0.00 0.00 28.75 29.28 1wnj h GLU 131 CO 0.07 0.96 -0.48 -0.07 -1.18 0.00 0.00 179.01 178.31 1wnj h LEU 132 N 1.05 0.05 -0.22 1.64 3.38 -0.24 0.13 115.31 121.09 1wnj h LEU 132 Ca 0.22 -0.02 -0.05 0.00 0.09 0.00 0.00 57.88 58.12 1wnj h LEU 132 Cb 0.35 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.07 1wnj h LEU 132 CO -0.00 0.53 -0.05 0.11 0.09 0.00 0.00 178.44 179.12 1wnj h LYS 133 N 0.04 0.43 0.37 1.13 1.57 -0.35 -0.70 116.57 119.05 1wnj h LYS 133 Ca -0.00 -0.16 -0.01 0.00 -1.87 0.00 0.00 60.65 58.61 1wnj h LYS 133 Cb 0.87 -0.03 -0.02 0.00 0.08 0.00 0.00 32.23 33.14 1wnj h LYS 133 CO 0.07 0.66 -0.31 0.87 -0.57 0.00 0.00 179.45 180.17 1wnj h LYS 134 N 0.16 -0.66 -0.24 3.15 1.57 -0.70 -2.18 116.57 117.68 1wnj h LYS 134 Ca 0.06 0.04 0.07 0.00 -1.87 0.00 0.00 60.65 58.95 1wnj h LYS 134 Cb 0.49 0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.94 1wnj h LYS 134 CO 0.02 -0.44 0.25 0.00 -0.57 0.00 0.00 179.45 178.71 1wnj h ALA 135 N -0.16 1.91 -0.80 3.86 0.00 -0.96 -2.72 119.26 120.39 1wnj h ALA 135 Ca -0.03 -0.01 -0.54 0.00 0.00 0.00 0.00 54.91 54.33 1wnj h ALA 135 Cb 0.60 0.02 -0.07 0.00 0.00 0.00 0.00 17.79 18.34 1wnj h ALA 135 CO -0.02 -0.38 1.64 0.20 0.00 0.00 0.00 179.25 180.69 1wnj s GLY 136 N -3.98 1.05 0.00 0.00 0.00 -0.27 -3.30 107.32 100.81 1wnj s GLY 136 Ca -0.05 -2.45 0.00 0.00 0.00 0.00 0.00 44.72 42.22 1wnj s GLY 136 CO 0.56 3.00 0.00 0.61 0.00 0.00 0.00 173.10 177.27 1wnj n GLY 137 N 5.95 2.24 3.55 0.20 0.00 -1.25 -4.93 105.19 110.94 1wnj n GLY 137 Ca 0.44 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 46.08 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 -2.09 2.11 -0.24 4.61 0.00 -1.03 -4.94 121.76 120.17 1wnj s ALA 138 Ca 0.00 -0.60 0.01 0.00 0.00 0.00 0.00 51.96 51.37 1wnj s ALA 138 Cb 0.00 -4.31 0.06 0.00 0.00 0.00 0.00 23.12 18.87 1wnj s ALA 138 CO 0.00 -3.98 -0.06 1.21 0.00 0.00 0.00 175.76 172.93 1wnj s ASN 139 N 8.51 3.97 -0.33 0.00 2.47 -1.26 -4.88 114.94 123.42 1wnj s ASN 139 Ca 0.70 -1.22 -0.01 0.00 0.42 0.00 0.00 52.86 52.75 1wnj s ASN 139 Cb -0.13 -1.25 0.11 0.00 -1.45 0.00 0.00 41.25 38.53 1wnj s ASN 139 CO 0.21 -0.23 0.14 -0.31 -3.72 0.00 0.00 177.10 173.19 1wnj s TYR 140 N 1.34 1.26 -0.44 0.43 2.02 -1.26 -5.03 117.35 115.66 1wnj s TYR 140 Ca -0.06 -1.59 0.05 0.00 -0.37 0.00 0.00 57.07 55.09 1wnj s TYR 140 Cb -0.19 -1.42 0.17 0.00 -0.40 0.00 0.00 41.96 40.12 1wnj s TYR 140 CO -0.06 -0.85 0.46 0.34 -1.57 0.00 0.00 175.55 173.87 1wnj s ASP 141 N 1.50 0.56 -0.02 2.29 2.15 -1.26 -5.13 116.67 116.75 1wnj s ASP 141 Ca 0.12 -2.43 -0.01 0.00 0.43 0.00 0.00 52.55 50.65 1wnj s ASP 141 Cb -0.19 0.41 0.01 0.00 -0.30 0.00 0.00 42.92 42.86 1wnj s ASP 141 CO -0.21 -0.15 0.06 0.00 -0.17 0.00 0.00 175.17 174.69 1wnj s ALA 142 N 0.53 -0.10 0.04 3.66 0.00 -1.26 -5.16 121.76 119.48 1wnj s ALA 142 Ca 0.29 0.25 0.03 0.00 0.00 0.00 0.00 51.96 52.53 1wnj s ALA 142 Cb -0.01 -0.17 -0.02 0.00 0.00 0.00 0.00 23.12 22.92 1wnj s ALA 142 CO -0.12 -0.06 -0.10 -0.65 0.00 0.00 0.00 175.76 174.82 1wnj s GLN 143 N 0.40 0.67 -1.98 0.00 1.11 -1.26 -4.82 119.66 113.79 1wnj s GLN 143 Ca -0.03 -0.75 0.00 0.00 0.01 0.00 0.00 55.36 54.58 1wnj s GLN 143 Cb -0.05 -0.57 0.00 0.00 -1.01 0.00 0.00 33.01 31.38 1wnj s GLN 143 CO -0.01 0.13 0.00 2.41 0.01 0.00 0.00 175.29 177.82 1wnj n THR 144 N 1.64 -0.33 -1.35 -0.19 -1.04 -1.26 -5.36 114.28 106.39 1wnj n THR 144 Ca -0.20 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.81 1wnj n THR 144 Cb 0.55 -2.23 0.00 0.00 -1.82 0.00 0.00 70.33 66.82 1wnj n THR 144 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81