#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wnj n ILE 2 N 0.00 0.00 -2.29 -0.61 0.13 -1.26 -4.05 119.36 111.28 1wnj n ILE 2 Ca 0.00 0.00 -0.38 0.00 -1.10 0.00 0.00 62.75 61.27 1wnj n ILE 2 Cb 0.00 0.00 -0.03 0.00 -0.84 0.00 0.00 39.64 38.77 1wnj n ILE 2 CO 0.00 0.00 0.00 -0.60 2.80 0.00 0.00 176.55 178.75 1wnj s ARG 3 N -0.10 2.95 0.25 9.51 3.52 -1.26 -4.89 118.95 128.92 1wnj s ARG 3 Ca 0.00 -0.07 -0.07 0.00 -0.13 0.00 0.00 55.73 55.46 1wnj s ARG 3 Cb 0.00 -4.56 -0.02 0.00 -1.56 0.00 0.00 34.95 28.81 1wnj s ARG 3 CO 0.00 -2.56 0.36 1.41 -0.81 0.00 0.00 175.30 173.70 1wnj s MET 4 N 6.30 1.49 -0.47 5.12 1.75 -1.26 -5.12 119.30 127.11 1wnj s MET 4 Ca 0.54 -1.46 0.04 0.00 -1.25 0.00 0.00 55.69 53.56 1wnj s MET 4 Cb -0.08 0.40 0.12 0.00 2.84 0.00 0.00 34.83 38.11 1wnj s MET 4 CO 0.11 -0.58 0.20 0.00 -0.65 0.00 0.00 175.02 174.10 1wnj s ALA 5 N -3.92 3.18 0.42 4.11 0.00 -1.26 -5.09 121.76 119.19 1wnj s ALA 5 Ca 0.29 -3.06 0.06 0.00 0.00 0.00 0.00 51.96 49.26 1wnj s ALA 5 Cb 0.02 -2.10 -0.07 0.00 0.00 0.00 0.00 23.12 20.97 1wnj s ALA 5 CO 0.12 -1.93 0.04 0.99 0.00 0.00 0.00 175.76 174.98 1wnj s THR 6 N 0.05 1.96 0.30 0.00 2.01 -1.26 -5.10 115.64 113.60 1wnj s THR 6 Ca 0.15 -1.95 0.05 0.00 0.31 0.00 0.00 61.69 60.25 1wnj s THR 6 Cb -0.24 -2.91 -0.03 0.00 0.01 0.00 0.00 72.50 69.33 1wnj s THR 6 CO -0.02 0.00 0.22 -0.75 -0.69 0.00 0.00 174.62 173.38 1wnj s LYS 7 N -3.76 1.60 0.03 4.92 2.20 -0.75 -5.06 119.74 118.93 1wnj s LYS 7 Ca 0.33 -1.91 0.00 0.00 -0.36 0.00 0.00 55.97 54.03 1wnj s LYS 7 Cb 0.08 0.22 -0.03 0.00 -1.51 0.00 0.00 37.83 36.60 1wnj s LYS 7 CO 0.17 -0.55 -0.04 0.96 -0.36 0.00 0.00 175.35 175.53 1wnj s ILE 8 N -3.64 0.26 -1.11 5.43 -0.00 -1.26 -3.79 121.20 117.10 1wnj s ILE 8 Ca 0.39 -1.16 -0.08 0.00 -0.00 0.00 0.00 60.65 59.80 1wnj s ILE 8 Cb 0.04 -0.63 0.28 0.00 -0.00 0.00 0.00 42.46 42.15 1wnj s ILE 8 CO 0.22 -0.58 1.16 -0.67 -0.00 0.00 0.00 174.94 175.07 1wnj n ASP 9 N 1.23 5.62 0.26 4.36 -0.08 -1.23 -4.87 116.55 121.83 1wnj n ASP 9 Ca -0.21 -3.10 0.10 0.00 -1.51 0.00 0.00 54.79 50.07 1wnj n ASP 9 Cb 0.56 -1.35 0.69 0.00 2.34 0.00 0.00 41.12 43.36 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 6.45 0.00 -0.10 -0.67 2.10 -1.97 0.89 116.57 123.27 1wnj h LYS 10 Ca 0.18 0.00 -0.02 0.00 -2.00 0.00 0.00 60.65 58.82 1wnj h LYS 10 Cb 0.83 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 32.16 1wnj h LYS 10 CO 1.06 0.07 -0.00 0.93 -2.00 0.00 0.00 179.45 179.51 1wnj h GLU 11 N 0.00 0.18 0.14 0.07 3.07 -1.99 0.13 114.58 116.19 1wnj h GLU 11 Ca -0.00 -0.06 -0.01 0.00 -0.50 0.00 0.00 59.36 58.80 1wnj h GLU 11 Cb 0.15 -0.02 0.00 0.00 -0.84 0.00 0.00 28.75 28.05 1wnj h GLU 11 CO 0.01 0.43 -0.07 0.00 -1.40 0.00 0.00 179.01 177.98 1wnj h ALA 12 N 0.74 -0.19 -0.05 3.43 0.00 -1.87 -3.15 119.26 118.17 1wnj h ALA 12 Ca 0.03 -0.22 -0.02 0.00 0.00 0.00 0.00 54.91 54.69 1wnj h ALA 12 Cb 0.35 0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.21 1wnj h ALA 12 CO 0.01 -0.35 -0.09 0.00 0.00 0.00 0.00 179.25 178.82 1wnj h ARG 14 N 0.07 0.65 0.39 0.00 2.43 -0.75 -2.28 114.38 114.88 1wnj h ARG 14 Ca 0.02 -0.09 -0.01 0.00 -0.81 0.00 0.00 59.98 59.09 1wnj h ARG 14 Cb 0.20 -0.12 -0.03 0.00 -0.42 0.00 0.00 29.97 29.60 1wnj h ARG 14 CO 0.01 0.54 -0.51 0.00 -1.51 0.00 0.00 179.97 178.50 1wnj h ALA 15 N 1.55 -1.09 -0.70 2.80 0.00 -1.12 0.31 119.26 121.01 1wnj h ALA 15 Ca 0.16 -0.16 -0.07 0.00 0.00 0.00 0.00 54.91 54.83 1wnj h ALA 15 Cb 0.14 0.78 -0.03 0.00 0.00 0.00 0.00 17.79 18.68 1wnj h ALA 15 CO -0.01 -1.16 0.17 0.00 0.00 0.00 0.00 179.25 178.25 1wnj h ALA 16 N -0.75 0.92 -0.54 0.00 0.00 -1.63 -2.34 119.26 114.93 1wnj h ALA 16 Ca -0.04 -0.25 0.08 0.00 0.00 0.00 0.00 54.91 54.70 1wnj h ALA 16 Cb 0.84 -0.27 -0.06 0.00 0.00 0.00 0.00 17.79 18.30 1wnj h ALA 16 CO -0.13 0.64 0.19 -0.92 0.00 0.00 0.00 179.25 179.03 1wnj h TYR 17 N 1.05 0.34 -0.30 0.00 5.03 -1.11 -2.01 116.97 119.97 1wnj h TYR 17 Ca 0.22 0.03 0.03 0.00 2.58 0.00 0.00 58.73 61.58 1wnj h TYR 17 Cb 0.37 -0.07 -0.03 0.00 1.55 0.00 0.00 36.73 38.55 1wnj h TYR 17 CO 0.03 0.10 0.13 -0.97 -1.32 0.00 0.00 178.16 176.13 1wnj h ASN 18 N 0.37 0.17 0.52 -2.11 -1.24 0.14 0.13 115.58 113.57 1wnj h ASN 18 Ca 0.26 0.02 -0.02 0.00 0.71 0.00 0.00 56.30 57.27 1wnj h ASN 18 Cb 0.29 -0.01 -0.01 0.00 0.73 0.00 0.00 38.32 39.33 1wnj h ASN 18 CO -0.27 0.14 -0.36 -0.07 -1.29 0.00 0.00 177.43 175.58 1wnj h LEU 19 N 0.28 -0.92 -2.48 0.34 4.07 -1.27 -1.52 115.31 113.81 1wnj h LEU 19 Ca 0.13 0.06 -0.00 0.00 0.08 0.00 0.00 57.88 58.15 1wnj h LEU 19 Cb 0.07 0.28 -0.00 0.00 1.08 0.00 0.00 40.66 42.09 1wnj h LEU 19 CO -0.11 -0.53 -0.01 0.58 -1.08 0.00 0.00 178.44 177.30 1wnj h VAL 20 N -0.83 0.50 -0.00 1.22 2.07 -1.11 -0.09 116.25 118.00 1wnj h VAL 20 Ca -0.07 -0.02 -0.18 0.00 0.82 0.00 0.00 66.70 67.25 1wnj h VAL 20 Cb 0.68 1.01 -0.02 0.00 -1.52 0.00 0.00 31.29 31.45 1wnj h VAL 20 CO 0.05 0.00 -0.82 -0.09 0.02 0.00 0.00 177.57 176.73 1wnj h ARG 21 N 0.00 0.10 -5.89 1.57 1.12 -0.60 -3.45 114.38 107.22 1wnj h ARG 21 Ca -0.00 -0.10 -0.58 0.00 -1.11 0.00 0.00 59.98 58.19 1wnj h ARG 21 Cb 0.01 0.03 -0.07 0.00 -0.01 0.00 0.00 29.97 29.93 1wnj h ARG 21 CO 0.00 0.86 0.24 0.34 -3.11 0.00 0.00 179.97 178.30 1wnj s ASP 22 N -6.85 6.89 0.63 -3.80 2.15 -0.05 -4.98 116.67 110.66 1wnj s ASP 22 Ca -0.02 1.09 0.42 0.00 0.43 0.00 0.00 52.55 54.47 1wnj s ASP 22 Cb 0.11 -2.41 2.26 0.00 -0.30 0.00 0.00 42.92 42.57 1wnj s ASP 22 CO 0.81 -0.29 2.28 0.44 -0.17 0.00 0.00 175.17 178.24 1wnj h ASP 23 N 7.22 0.00 0.86 -0.34 5.19 -1.87 -1.63 116.42 125.84 1wnj h ASP 23 Ca -0.33 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.08 1wnj h ASP 23 Cb 1.15 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.66 1wnj h ASP 23 CO 0.80 0.00 0.00 0.61 -3.12 0.00 0.00 179.24 177.53 1wnj n GLY 24 N -1.03 -1.35 3.70 2.75 0.00 -1.26 -4.78 105.19 103.22 1wnj n GLY 24 Ca -0.03 -0.08 -0.42 0.00 0.00 0.00 0.00 46.02 45.49 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 -3.03 7.28 0.21 1.61 0.15 -0.62 -4.93 113.70 114.38 1wnj s SER 25 Ca 0.12 1.61 -0.02 0.00 0.70 0.00 0.00 55.95 58.37 1wnj s SER 25 Cb 0.16 -2.56 0.18 0.00 -1.71 0.00 0.00 66.02 62.09 1wnj s SER 25 CO 0.45 -0.37 1.56 0.00 1.20 0.00 0.00 173.24 176.07 1wnj h ALA 26 N 6.98 0.79 -2.70 5.45 0.00 -1.89 -3.43 119.26 124.46 1wnj h ALA 26 Ca -0.36 -0.48 -0.53 0.00 0.00 0.00 0.00 54.91 53.55 1wnj h ALA 26 Cb 1.18 -0.10 0.05 0.00 0.00 0.00 0.00 17.79 18.93 1wnj h ALA 26 CO 0.81 0.67 0.82 0.08 0.00 0.00 0.00 179.25 181.63 1wnj s VAL 27 N -4.10 2.57 -0.02 0.00 1.01 -1.26 -4.51 120.40 114.09 1wnj s VAL 27 Ca -0.07 0.45 0.04 0.00 0.00 0.00 0.00 61.98 62.40 1wnj s VAL 27 Cb 0.12 -3.29 -0.06 0.00 0.00 0.00 0.00 36.38 33.15 1wnj s VAL 27 CO 0.83 0.06 0.07 2.30 0.00 0.00 0.00 175.10 178.35 1wnj n ILE 28 N 2.91 0.10 -4.47 2.22 -6.64 0.13 -4.53 119.36 109.09 1wnj n ILE 28 Ca 0.09 -0.13 -0.26 0.00 -1.77 0.00 0.00 62.75 60.69 1wnj n ILE 28 Cb 0.39 -0.07 -0.13 0.00 -1.44 0.00 0.00 39.64 38.39 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 -2.23 1.94 0.13 4.28 1.48 -0.53 -1.29 118.94 122.71 1wnj s TRP 29 Ca -0.02 -0.40 0.01 0.00 -1.06 0.00 0.00 56.10 54.63 1wnj s TRP 29 Cb 0.02 -1.10 -0.04 0.00 -1.16 0.00 0.00 33.47 31.19 1wnj s TRP 29 CO 0.18 0.19 -0.01 0.08 -4.06 0.00 0.00 176.95 173.33 1wnj s VAL 30 N -1.00 0.48 0.21 -0.66 1.01 0.37 -1.10 120.40 119.71 1wnj s VAL 30 Ca 0.09 -1.93 0.09 0.00 0.00 0.00 0.00 61.98 60.22 1wnj s VAL 30 Cb -0.10 -1.91 -0.05 0.00 0.00 0.00 0.00 36.38 34.33 1wnj s VAL 30 CO 0.04 -0.65 -0.16 0.42 0.00 0.00 0.00 175.10 174.75 1wnj s THR 31 N -3.78 1.88 -0.08 3.92 -4.23 -0.18 -1.00 115.64 112.17 1wnj s THR 31 Ca 0.19 -2.19 0.00 0.00 -1.18 0.00 0.00 61.69 58.50 1wnj s THR 31 Cb 0.06 -2.05 0.02 0.00 1.34 0.00 0.00 72.50 71.88 1wnj s THR 31 CO -0.01 -0.51 -0.05 -0.36 -0.54 0.00 0.00 174.62 173.15 1wnj s PHE 32 N -2.73 1.05 0.53 3.99 0.08 0.43 -0.70 117.98 120.63 1wnj s PHE 32 Ca 0.23 -0.41 0.08 0.00 0.12 0.00 0.00 56.93 56.95 1wnj s PHE 32 Cb -0.02 -0.94 0.05 0.00 -0.57 0.00 0.00 43.02 41.54 1wnj s PHE 32 CO 0.08 -0.34 0.63 0.15 -0.10 0.00 0.00 175.22 175.63 1wnj s LYS 33 N 1.44 2.41 -0.07 0.44 -0.14 0.37 -2.87 119.74 121.33 1wnj s LYS 33 Ca -0.02 -1.65 0.02 0.00 -1.36 0.00 0.00 55.97 52.97 1wnj s LYS 33 Cb -0.13 -2.52 0.01 0.00 -1.68 0.00 0.00 37.83 33.51 1wnj s LYS 33 CO -0.04 -0.64 -0.12 0.71 -0.76 0.00 0.00 175.35 174.50 1wnj s TYR 34 N -2.62 1.49 -0.06 3.18 1.51 -1.26 -0.88 117.35 118.71 1wnj s TYR 34 Ca 0.53 -0.56 0.02 0.00 -1.01 0.00 0.00 57.07 56.05 1wnj s TYR 34 Cb -0.05 -1.10 0.01 0.00 -0.11 0.00 0.00 41.96 40.71 1wnj s TYR 34 CO 0.33 -0.29 -0.12 0.34 -1.11 0.00 0.00 175.55 174.69 1wnj s ASP 35 N 0.71 1.71 0.55 2.29 -1.08 -1.01 -4.96 116.67 114.89 1wnj s ASP 35 Ca -0.14 -0.28 0.00 0.00 -0.52 0.00 0.00 52.55 51.61 1wnj s ASP 35 Cb -0.16 -0.74 0.00 0.00 -1.46 0.00 0.00 42.92 40.56 1wnj s ASP 35 CO 0.03 0.04 0.00 0.61 0.52 0.00 0.00 175.17 176.37 1wnj n GLY 36 N 3.71 2.18 2.30 2.66 0.00 -1.26 -0.85 105.19 113.92 1wnj n GLY 36 Ca -0.22 0.43 -0.25 0.00 0.00 0.00 0.00 46.02 45.98 1wnj n GLY 36 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1wnj n SER 37 N 5.18 4.68 -4.14 1.61 3.41 -1.26 -5.03 113.62 118.07 1wnj n SER 37 Ca 0.00 -3.68 -0.11 0.00 -0.26 0.00 0.00 58.87 54.82 1wnj n SER 37 Cb 0.00 -0.41 -0.09 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 -5.06 0.01 -0.10 6.66 -1.32 -0.03 -1.81 115.64 113.98 1wnj s THR 38 Ca 0.48 -1.84 -0.09 0.00 -1.21 0.00 0.00 61.69 59.04 1wnj s THR 38 Cb 0.40 -2.37 -0.04 0.00 -1.51 0.00 0.00 72.50 68.98 1wnj s THR 38 CO -0.09 -0.05 0.20 -0.63 -2.21 0.00 0.00 174.62 171.84 1wnj s ILE 39 N -4.11 5.41 0.05 5.08 -1.09 -1.25 -2.41 121.20 122.87 1wnj s ILE 39 Ca 0.33 0.34 0.06 0.00 -2.23 0.00 0.00 60.65 59.15 1wnj s ILE 39 Cb 0.05 -3.47 -0.02 0.00 -1.58 0.00 0.00 42.46 37.44 1wnj s ILE 39 CO 0.10 0.60 -0.16 0.68 -1.23 0.00 0.00 174.94 174.93 1wnj s VAL 40 N -0.95 1.28 0.53 2.92 -7.23 -0.06 -3.55 120.40 113.34 1wnj s VAL 40 Ca 0.16 -1.11 -0.19 0.00 -1.81 0.00 0.00 61.98 59.03 1wnj s VAL 40 Cb -0.13 -1.15 -0.06 0.00 0.56 0.00 0.00 36.38 35.60 1wnj s VAL 40 CO 0.06 0.03 1.10 -2.16 -0.31 0.00 0.00 175.10 173.82 1wnj s PRO 41 N -1.25 3.45 0.00 4.82 0.04 -1.26 -0.48 135.00 140.33 1wnj s PRO 41 Ca 0.03 1.54 0.00 0.00 0.04 0.00 0.00 61.00 62.61 1wnj s PRO 41 Cb -0.08 -2.03 0.00 0.00 0.04 0.00 0.00 34.50 32.43 1wnj s PRO 41 CO 0.02 -0.75 0.00 0.41 0.04 0.00 0.00 177.00 176.72 1wnj n GLY 42 N 0.02 6.77 3.37 0.56 0.00 0.13 -4.63 105.19 111.40 1wnj n GLY 42 Ca 0.11 -1.84 -0.33 0.00 0.00 0.00 0.00 46.02 43.96 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 -0.47 -3.91 1.61 1.02 -1.26 -4.46 120.64 113.17 1wnj n GLU 43 Ca 0.00 -0.10 -0.09 0.00 -0.02 0.00 0.00 57.16 56.94 1wnj n GLU 43 Cb 0.00 -1.78 -0.06 0.00 -0.02 0.00 0.00 31.44 29.58 1wnj n GLU 43 CO 0.00 0.00 0.00 1.14 1.18 0.00 0.00 177.13 179.45 1wnj s GLN 44 N -3.50 1.20 0.11 3.49 0.00 -1.26 -1.01 119.66 118.69 1wnj s GLN 44 Ca 0.56 -1.10 -0.25 0.00 -0.00 0.00 0.00 55.36 54.57 1wnj s GLN 44 Cb -0.19 0.41 0.08 0.00 0.00 0.00 0.00 33.01 33.31 1wnj s GLN 44 CO 0.68 -0.46 1.11 0.20 0.00 0.00 0.00 175.29 176.83 1wnj s GLY 45 N -2.94 -0.04 -0.01 2.60 0.00 -0.26 -4.98 107.32 101.69 1wnj s GLY 45 Ca 0.15 -0.09 0.13 0.00 0.00 0.00 0.00 44.72 44.92 1wnj s GLY 45 CO -0.01 2.58 0.41 0.00 0.00 0.00 0.00 173.10 176.08 1wnj n ALA 46 N -0.69 3.02 -2.43 3.20 0.00 -1.26 -0.69 120.51 121.65 1wnj n ALA 46 Ca -0.02 -0.34 -0.27 0.00 0.00 0.00 0.00 53.44 52.81 1wnj n ALA 46 Cb 0.60 -0.46 -0.15 0.00 0.00 0.00 0.00 19.45 19.44 1wnj n ALA 46 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 1wnj s GLU 47 N -2.62 1.59 0.00 0.00 2.56 -1.26 -4.57 118.70 114.40 1wnj s GLU 47 Ca -0.01 -0.88 0.28 0.00 0.00 0.00 0.00 54.97 54.36 1wnj s GLU 47 Cb 0.09 -1.63 1.06 0.00 2.00 0.00 0.00 34.13 35.65 1wnj s GLU 47 CO 0.54 0.43 1.79 0.98 -0.56 0.00 0.00 175.26 178.45 1wnj n TYR 48 N 2.16 0.00 -0.26 5.30 9.36 -1.26 -3.39 117.16 129.07 1wnj n TYR 48 Ca -0.16 0.00 0.12 0.00 3.32 0.00 0.00 57.90 61.18 1wnj n TYR 48 Cb 0.53 -0.37 0.39 0.00 -0.63 0.00 0.00 39.34 39.26 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 0.09 0.64 0.00 2.98 4.15 -2.02 0.81 115.11 121.76 1wnj h GLN 49 Ca 0.00 -0.04 -0.02 0.00 0.77 0.00 0.00 58.65 59.36 1wnj h GLN 49 Cb 0.46 -0.14 -0.00 0.00 0.21 0.00 0.00 27.48 28.01 1wnj h GLN 49 CO 0.00 0.42 -0.12 0.45 -1.93 0.00 0.00 178.83 177.66 1wnj h HIS 50 N 0.66 0.00 0.21 3.99 3.86 -1.99 -2.86 115.15 119.02 1wnj h HIS 50 Ca 0.44 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.64 1wnj h HIS 50 Cb 0.73 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.20 1wnj h HIS 50 CO -0.00 0.12 -0.10 0.35 0.86 0.00 0.00 177.93 179.16 1wnj h PHE 51 N 0.00 -0.26 -0.58 2.45 3.04 -1.06 -2.42 116.94 118.11 1wnj h PHE 51 Ca -0.00 -0.01 -0.03 0.00 3.98 0.00 0.00 57.97 61.91 1wnj h PHE 51 Cb 0.22 0.08 -0.03 0.00 2.56 0.00 0.00 35.95 38.79 1wnj h PHE 51 CO 0.00 -0.03 0.23 0.82 -2.02 0.00 0.00 178.31 177.31 1wnj h ILE 52 N -0.45 1.21 -0.18 1.41 5.03 -1.57 -0.94 117.51 122.02 1wnj h ILE 52 Ca -0.03 -0.65 -0.01 0.00 -0.12 0.00 0.00 64.86 64.06 1wnj h ILE 52 Cb 0.34 0.52 -0.01 0.00 -3.03 0.00 0.00 36.82 34.65 1wnj h ILE 52 CO 0.05 0.26 0.08 1.56 -0.68 0.00 0.00 178.15 179.41 1wnj h GLN 53 N 0.82 0.24 0.00 2.37 4.20 -1.38 -3.01 115.11 118.35 1wnj h GLN 53 Ca 0.20 -0.02 -0.10 0.00 0.06 0.00 0.00 58.65 58.78 1wnj h GLN 53 Cb 0.16 -0.05 -0.02 0.00 0.30 0.00 0.00 27.48 27.88 1wnj h GLN 53 CO -0.02 0.20 -0.90 1.96 -0.67 0.00 0.00 178.83 179.40 1wnj h GLN 54 N 0.25 0.00 -6.38 1.46 4.20 -0.67 -3.47 115.11 110.50 1wnj h GLN 54 Ca 0.06 0.00 -0.53 0.00 0.06 0.00 0.00 58.65 58.24 1wnj h GLN 54 Cb 0.05 0.00 0.02 0.00 0.30 0.00 0.00 27.48 27.85 1wnj h GLN 54 CO -0.01 0.29 1.22 0.00 -0.67 0.00 0.00 178.83 179.66 1wnj n THR 56 N 5.43 0.00 0.00 0.00 -2.24 -1.26 -5.02 114.28 111.19 1wnj n THR 56 Ca 0.20 -0.75 0.00 0.00 -2.27 0.00 0.00 64.05 61.23 1wnj n THR 56 Cb 0.40 -0.58 0.00 0.00 -2.10 0.00 0.00 70.33 68.05 1wnj n THR 56 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 1wnj n ASP 57 N -2.35 0.00 -0.05 3.42 5.75 -1.26 -4.77 116.55 117.29 1wnj n ASP 57 Ca 0.03 0.36 0.01 0.00 -0.01 0.00 0.00 54.79 55.18 1wnj n ASP 57 Cb 0.22 -0.20 -0.15 0.00 -1.03 0.00 0.00 41.12 39.96 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 -1.11 0.59 -4.71 -1.12 2.03 -1.26 -4.18 116.55 106.78 1wnj n ASP 58 Ca 0.00 0.00 -0.32 0.00 0.52 0.00 0.00 54.79 54.99 1wnj n ASP 58 Cb 0.00 1.43 0.13 0.00 -0.72 0.00 0.00 41.12 41.96 1wnj n ASP 58 CO 0.00 0.00 0.00 0.68 -1.92 0.00 0.00 177.20 175.96 1wnj s VAL 59 N -2.91 2.53 -0.15 5.18 -7.23 -1.26 -4.51 120.40 112.05 1wnj s VAL 59 Ca -0.08 0.19 -0.04 0.00 -1.81 0.00 0.00 61.98 60.24 1wnj s VAL 59 Cb 0.09 -2.46 -0.03 0.00 0.56 0.00 0.00 36.38 34.54 1wnj s VAL 59 CO 0.77 -0.21 -0.03 0.00 -0.31 0.00 0.00 175.10 175.33 1wnj s ARG 60 N -4.57 3.66 0.04 4.82 1.70 -1.26 -3.94 118.95 119.39 1wnj s ARG 60 Ca 0.66 -0.50 -0.02 0.00 -0.47 0.00 0.00 55.73 55.41 1wnj s ARG 60 Cb -0.22 -2.93 -0.03 0.00 -0.57 0.00 0.00 34.95 31.20 1wnj s ARG 60 CO 0.54 0.28 -0.01 -1.17 -1.08 0.00 0.00 175.30 173.87 1wnj s LEU 61 N 0.27 2.29 0.06 -1.89 2.96 -0.26 -4.95 118.68 117.16 1wnj s LEU 61 Ca -0.02 -0.77 0.05 0.00 -0.22 0.00 0.00 54.13 53.17 1wnj s LEU 61 Cb -0.14 0.25 -0.03 0.00 0.50 0.00 0.00 46.19 46.77 1wnj s LEU 61 CO 0.03 -0.49 -0.13 -0.36 -1.32 0.00 0.00 176.35 174.07 1wnj s PHE 62 N -2.95 1.13 -0.10 5.38 0.40 -1.14 -0.32 117.98 120.38 1wnj s PHE 62 Ca -0.02 -0.43 -0.05 0.00 -0.60 0.00 0.00 56.93 55.83 1wnj s PHE 62 Cb 0.01 -0.65 0.05 0.00 0.51 0.00 0.00 43.02 42.94 1wnj s PHE 62 CO -0.06 0.03 0.23 0.00 0.70 0.00 0.00 175.22 176.11 1wnj s ALA 63 N -1.16 -0.50 -0.23 5.36 0.00 0.05 -0.43 121.76 124.86 1wnj s ALA 63 Ca -0.02 0.93 -0.14 0.00 0.00 0.00 0.00 51.96 52.73 1wnj s ALA 63 Cb -0.09 -0.63 -0.04 0.00 0.00 0.00 0.00 23.12 22.35 1wnj s ALA 63 CO 0.02 -0.23 0.32 0.12 0.00 0.00 0.00 175.76 175.99 1wnj s PHE 64 N 1.34 3.32 0.00 0.00 5.36 -0.17 -0.10 117.98 127.74 1wnj s PHE 64 Ca -0.08 0.44 0.02 0.00 -0.96 0.00 0.00 56.93 56.35 1wnj s PHE 64 Cb -0.11 -2.46 -0.01 0.00 -0.34 0.00 0.00 43.02 40.10 1wnj s PHE 64 CO -0.08 -0.05 -0.08 0.08 -1.46 0.00 0.00 175.22 173.63 1wnj s VAL 65 N 1.46 0.59 0.11 3.12 1.01 -0.26 -0.48 120.40 125.95 1wnj s VAL 65 Ca 0.14 -0.43 -0.24 0.00 0.00 0.00 0.00 61.98 61.45 1wnj s VAL 65 Cb -0.15 -0.52 -0.07 0.00 0.00 0.00 0.00 36.38 35.64 1wnj s VAL 65 CO 0.08 0.09 0.74 -0.60 0.00 0.00 0.00 175.10 175.41 1wnj s ARG 66 N -0.37 4.49 0.26 2.72 3.52 -0.41 -0.93 118.95 128.23 1wnj s ARG 66 Ca 0.01 1.06 0.03 0.00 -0.13 0.00 0.00 55.73 56.71 1wnj s ARG 66 Cb -0.04 -3.30 -0.05 0.00 -1.56 0.00 0.00 34.95 30.00 1wnj s ARG 66 CO -0.00 0.47 0.05 0.12 -0.81 0.00 0.00 175.30 175.12 1wnj s PHE 67 N -0.71 1.66 0.02 5.12 5.36 0.11 -4.89 117.98 124.65 1wnj s PHE 67 Ca 0.36 -1.02 0.04 0.00 -0.96 0.00 0.00 56.93 55.35 1wnj s PHE 67 Cb -0.22 -1.00 -0.02 0.00 -0.34 0.00 0.00 43.02 41.44 1wnj s PHE 67 CO 0.24 -0.13 -0.13 0.99 -1.46 0.00 0.00 175.22 174.73 1wnj s THR 68 N -3.50 1.04 0.57 0.12 2.01 -1.26 -0.07 115.64 114.53 1wnj s THR 68 Ca 0.34 -0.83 -0.08 0.00 0.31 0.00 0.00 61.69 61.43 1wnj s THR 68 Cb 0.07 -0.92 -0.03 0.00 0.01 0.00 0.00 72.50 71.63 1wnj s THR 68 CO 0.12 0.09 0.93 -0.89 -0.69 0.00 0.00 174.62 174.17 1wnj s THR 69 N -0.66 4.61 0.24 -0.82 2.01 -1.26 -4.86 115.64 114.89 1wnj s THR 69 Ca 0.02 0.50 -0.31 0.00 0.31 0.00 0.00 61.69 62.21 1wnj s THR 69 Cb -0.07 -3.80 -0.14 0.00 0.01 0.00 0.00 72.50 68.50 1wnj s THR 69 CO 0.01 -0.93 1.37 0.61 -0.69 0.00 0.00 174.62 174.98 1wnj n GLY 70 N -2.56 0.67 3.54 4.40 0.00 -1.26 -4.77 105.19 105.21 1wnj n GLY 70 Ca 0.04 0.48 -0.48 0.00 0.00 0.00 0.00 46.02 46.06 1wnj n GLY 70 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1wnj n ASP 71 N 2.03 0.71 -3.39 1.61 9.92 -1.26 -4.96 116.55 121.21 1wnj n ASP 71 Ca 0.11 1.15 -0.21 0.00 -0.53 0.00 0.00 54.79 55.32 1wnj n ASP 71 Cb 0.31 -1.16 -0.08 0.00 -0.64 0.00 0.00 41.12 39.55 1wnj n ASP 71 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1wnj s ALA 72 N -0.56 2.02 -1.43 2.24 0.00 -1.26 -5.04 121.76 117.74 1wnj s ALA 72 Ca 0.69 -2.00 0.03 0.00 0.00 0.00 0.00 51.96 50.68 1wnj s ALA 72 Cb -0.86 1.41 0.14 0.00 0.00 0.00 0.00 23.12 23.81 1wnj s ALA 72 CO 0.55 -0.63 0.90 -1.33 0.00 0.00 0.00 175.76 175.25 1wnj n MET 73 N -0.67 0.04 -3.77 0.00 2.81 -1.26 -4.42 117.12 109.84 1wnj n MET 73 Ca 0.06 0.26 -0.13 0.00 -1.81 0.00 0.00 57.70 56.09 1wnj n MET 73 Cb 0.62 -1.50 -0.12 0.00 -0.71 0.00 0.00 33.22 31.51 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 -2.57 -0.23 0.67 7.83 0.01 -1.26 -5.15 113.70 112.99 1wnj s SER 74 Ca 0.03 0.46 -0.17 0.00 1.31 0.00 0.00 55.95 57.57 1wnj s SER 74 Cb 0.02 0.42 -0.09 0.00 0.21 0.00 0.00 66.02 66.58 1wnj s SER 74 CO 0.04 -0.11 0.17 0.29 0.41 0.00 0.00 173.24 174.04 1wnj n LYS 75 N 3.39 0.21 -4.51 12.44 5.02 -1.26 -5.02 118.16 128.43 1wnj n LYS 75 Ca -0.17 0.09 -0.28 0.00 -2.02 0.00 0.00 58.31 55.93 1wnj n LYS 75 Cb 0.57 -1.46 -0.13 0.00 -0.02 0.00 0.00 35.03 33.98 1wnj n LYS 75 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 1wnj s ARG 76 N -2.04 1.44 -0.10 1.97 1.81 -1.26 -4.99 118.95 115.78 1wnj s ARG 76 Ca 0.60 -1.23 -0.08 0.00 -1.72 0.00 0.00 55.73 53.30 1wnj s ARG 76 Cb -0.39 -1.80 0.03 0.00 -0.45 0.00 0.00 34.95 32.34 1wnj s ARG 76 CO 0.63 0.44 0.25 0.45 -0.68 0.00 0.00 175.30 176.39 1wnj s SER 77 N -1.78 -0.26 0.30 0.23 0.15 -1.26 -4.53 113.70 106.55 1wnj s SER 77 Ca 0.12 0.51 -0.02 0.00 0.70 0.00 0.00 55.95 57.26 1wnj s SER 77 Cb -0.10 0.49 -0.01 0.00 -1.71 0.00 0.00 66.02 64.69 1wnj s SER 77 CO 0.04 -0.10 0.39 -0.54 1.20 0.00 0.00 173.24 174.23 1wnj s LYS 78 N 0.38 1.72 0.00 5.44 -0.14 0.89 -4.74 119.74 123.30 1wnj s LYS 78 Ca -0.02 -1.71 -0.02 0.00 -1.36 0.00 0.00 55.97 52.86 1wnj s LYS 78 Cb -0.04 0.40 -0.01 0.00 -1.68 0.00 0.00 37.83 36.51 1wnj s LYS 78 CO -0.02 -0.68 0.04 -0.06 -0.76 0.00 0.00 175.35 173.87 1wnj s PHE 79 N -3.43 0.10 -0.13 3.18 0.40 -1.26 -0.71 117.98 116.13 1wnj s PHE 79 Ca 0.32 -0.20 0.01 0.00 -0.60 0.00 0.00 56.93 56.46 1wnj s PHE 79 Cb 0.01 -0.08 0.02 0.00 0.51 0.00 0.00 43.02 43.48 1wnj s PHE 79 CO 0.19 -0.15 -0.14 0.00 0.70 0.00 0.00 175.22 175.82 1wnj s ALA 80 N -0.90 1.72 -0.37 5.36 0.00 -0.10 -2.62 121.76 124.84 1wnj s ALA 80 Ca -0.10 -0.78 -0.15 0.00 0.00 0.00 0.00 51.96 50.92 1wnj s ALA 80 Cb -0.06 -0.94 -0.00 0.00 0.00 0.00 0.00 23.12 22.12 1wnj s ALA 80 CO -0.00 -0.25 0.36 -1.17 0.00 0.00 0.00 175.76 174.70 1wnj s LEU 81 N 1.29 4.63 0.01 0.00 1.98 -1.19 -1.10 118.68 124.30 1wnj s LEU 81 Ca -0.00 -0.44 -0.07 0.00 -2.89 0.00 0.00 54.13 50.73 1wnj s LEU 81 Cb -0.14 -2.31 -0.05 0.00 0.66 0.00 0.00 46.19 44.35 1wnj s LEU 81 CO -0.06 -0.40 0.27 -0.63 -1.89 0.00 0.00 176.35 173.64 1wnj s ILE 82 N 1.98 5.29 -0.13 6.68 1.09 0.86 -0.56 121.20 136.41 1wnj s ILE 82 Ca 0.10 0.18 0.01 0.00 -1.10 0.00 0.00 60.65 59.84 1wnj s ILE 82 Cb -0.17 -3.57 0.02 0.00 -1.06 0.00 0.00 42.46 37.67 1wnj s ILE 82 CO 0.12 0.36 -0.17 -0.89 -0.10 0.00 0.00 174.94 174.26 1wnj s THR 83 N -1.31 1.67 -0.23 2.92 2.01 -0.00 -0.77 115.64 119.93 1wnj s THR 83 Ca 0.28 -0.73 -0.14 0.00 0.31 0.00 0.00 61.69 61.41 1wnj s THR 83 Cb -0.13 -1.52 -0.04 0.00 0.01 0.00 0.00 72.50 70.81 1wnj s THR 83 CO 0.16 0.47 0.34 0.86 -0.69 0.00 0.00 174.62 175.77 1wnj s TRP 84 N 1.12 3.32 -0.31 4.92 -0.11 0.56 -1.38 118.94 127.07 1wnj s TRP 84 Ca -0.02 0.46 -0.01 0.00 1.22 0.00 0.00 56.10 57.75 1wnj s TRP 84 Cb -0.14 -2.48 0.13 0.00 -1.50 0.00 0.00 33.47 29.47 1wnj s TRP 84 CO -0.05 -0.07 0.26 0.42 -4.62 0.00 0.00 176.95 172.89 1wnj s ILE 85 N 1.50 -0.26 1.08 5.86 1.01 -0.47 -1.10 121.20 128.81 1wnj s ILE 85 Ca 0.15 -0.73 -0.14 0.00 0.00 0.00 0.00 60.65 59.93 1wnj s ILE 85 Cb -0.15 -0.95 0.17 0.00 0.01 0.00 0.00 42.46 41.54 1wnj s ILE 85 CO 0.08 -0.59 0.67 0.61 0.00 0.00 0.00 174.94 175.71 1wnj n GLY 86 N 5.03 -1.84 0.23 6.18 0.00 -1.25 -3.96 105.19 109.57 1wnj n GLY 86 Ca 0.00 -0.92 0.14 0.00 0.00 0.00 0.00 46.02 45.24 1wnj n GLY 86 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1wnj h GLU 87 N -2.20 0.00 0.00 1.61 4.22 -1.77 -3.23 114.58 113.21 1wnj h GLU 87 Ca -0.53 0.00 -0.02 0.00 0.08 0.00 0.00 59.36 58.89 1wnj h GLU 87 Cb 1.32 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.57 1wnj h GLU 87 CO 0.42 0.00 -0.34 -0.91 -2.18 0.00 0.00 179.01 176.01 1wnj h ASN 88 N 0.00 0.00 -3.89 1.04 2.35 -1.91 -3.46 115.58 109.71 1wnj h ASN 88 Ca 0.00 0.00 -0.52 0.00 -0.55 0.00 0.00 56.30 55.23 1wnj h ASN 88 Cb 0.76 0.00 0.07 0.00 0.05 0.00 0.00 38.32 39.20 1wnj h ASN 88 CO 0.00 0.07 0.65 0.54 -1.65 0.00 0.00 177.43 177.04 1wnj s VAL 89 N -3.21 2.66 0.41 2.81 0.11 -1.22 -4.99 120.40 116.96 1wnj s VAL 89 Ca 0.05 0.66 -0.25 0.00 -2.93 0.00 0.00 61.98 59.51 1wnj s VAL 89 Cb 0.06 -3.42 -0.08 0.00 -1.53 0.00 0.00 36.38 31.41 1wnj s VAL 89 CO 0.71 0.15 1.16 -0.55 -3.33 0.00 0.00 175.10 173.24 1wnj s SER 90 N -0.47 6.50 0.65 3.54 0.15 -1.26 -4.91 113.70 117.88 1wnj s SER 90 Ca 0.50 2.31 0.41 0.00 0.70 0.00 0.00 55.95 59.87 1wnj s SER 90 Cb -0.40 -2.61 2.26 0.00 -1.71 0.00 0.00 66.02 63.56 1wnj s SER 90 CO 0.54 -0.69 2.33 1.23 1.20 0.00 0.00 173.24 177.85 1wnj h GLY 91 N 2.54 0.00 1.76 9.45 0.00 -1.98 -0.23 103.07 114.62 1wnj h GLY 91 Ca -0.49 0.00 -0.06 0.00 0.00 0.00 0.00 47.33 46.78 1wnj h GLY 91 CO 0.62 0.00 -0.16 -2.00 0.00 0.00 0.00 176.54 175.01 1wnj h LEU 92 N 0.00 0.28 0.15 3.11 6.46 -2.00 0.02 115.31 123.33 1wnj h LEU 92 Ca -0.00 -0.07 -0.20 0.00 -0.12 0.00 0.00 57.88 57.49 1wnj h LEU 92 Cb 0.03 -0.07 0.02 0.00 -0.73 0.00 0.00 40.66 39.91 1wnj h LEU 92 CO 0.00 0.46 -0.89 1.56 -0.62 0.00 0.00 178.44 178.95 1wnj h GLN 93 N 0.27 0.32 -0.07 1.25 4.20 -1.43 -3.29 115.11 116.37 1wnj h GLN 93 Ca 0.05 -0.56 0.02 0.00 0.06 0.00 0.00 58.65 58.23 1wnj h GLN 93 Cb 0.44 0.21 -0.00 0.00 0.30 0.00 0.00 27.48 28.43 1wnj h GLN 93 CO 0.03 1.27 0.08 -0.09 -0.67 0.00 0.00 178.83 179.45 1wnj h ARG 94 N -0.32 0.00 -0.03 1.46 2.43 -1.20 0.06 114.38 116.79 1wnj h ARG 94 Ca -0.16 0.00 -0.02 0.00 -0.81 0.00 0.00 59.98 59.00 1wnj h ARG 94 Cb 1.70 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 31.25 1wnj h ARG 94 CO 0.16 0.00 -0.06 0.00 -1.51 0.00 0.00 179.97 178.57 1wnj h ALA 95 N 1.90 1.85 -0.63 2.80 0.00 -1.06 -1.69 119.26 122.43 1wnj h ALA 95 Ca 0.03 -0.07 -0.08 0.00 0.00 0.00 0.00 54.91 54.80 1wnj h ALA 95 Cb 0.20 -0.02 -0.03 0.00 0.00 0.00 0.00 17.79 17.94 1wnj h ALA 95 CO -0.00 0.12 0.10 0.87 0.00 0.00 0.00 179.25 180.33 1wnj h LYS 96 N 0.04 1.04 -0.78 0.00 6.56 -1.13 0.12 116.57 122.42 1wnj h LYS 96 Ca 0.01 -0.27 0.15 0.00 -1.06 0.00 0.00 60.65 59.48 1wnj h LYS 96 Cb 0.13 -0.13 -0.05 0.00 -0.57 0.00 0.00 32.23 31.61 1wnj h LYS 96 CO 0.01 0.95 0.52 1.15 -2.06 0.00 0.00 179.45 180.02 1wnj h THR 97 N 0.97 0.80 0.00 -0.16 2.02 -1.37 0.34 112.91 115.51 1wnj h THR 97 Ca 0.19 -0.16 0.00 0.00 0.77 0.00 0.00 66.41 67.21 1wnj h THR 97 Cb 0.43 0.29 0.00 0.00 -1.74 0.00 0.00 68.15 67.13 1wnj h THR 97 CO 0.01 0.09 0.00 0.61 0.37 0.00 0.00 175.52 176.60 1wnj n GLY 98 N -1.50 -0.94 0.00 2.16 0.00 -0.98 -1.61 105.19 102.32 1wnj n GLY 98 Ca 0.15 0.05 0.00 0.00 0.00 0.00 0.00 46.02 46.22 1wnj n GLY 98 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 1wnj n THR 99 N -1.88 0.20 -0.11 2.61 -1.04 0.97 -4.67 114.28 110.36 1wnj n THR 99 Ca 0.01 -0.46 -0.18 0.00 -2.04 0.00 0.00 64.05 61.38 1wnj n THR 99 Cb 0.12 1.10 -0.09 0.00 -1.82 0.00 0.00 70.33 69.64 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 -0.10 2.13 0.25 8.00 8.00 0.11 -4.23 116.55 130.71 1wnj n ASP 100 Ca 0.00 0.00 0.11 0.00 0.71 0.00 0.00 54.79 55.61 1wnj n ASP 100 Cb 0.14 -0.43 0.71 0.00 -0.02 0.00 0.00 41.12 41.51 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 -0.24 0.00 -0.15 -1.24 1.57 -1.56 -0.12 116.57 114.84 1wnj h LYS 101 Ca -0.51 0.00 -0.04 0.00 -1.87 0.00 0.00 60.65 58.23 1wnj h LYS 101 Cb 1.67 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.98 1wnj h LYS 101 CO -0.16 0.00 -0.06 0.00 -0.57 0.00 0.00 179.45 178.66 1wnj h THR 102 N 0.00 1.31 0.77 -0.16 1.03 -1.83 -1.99 112.91 112.04 1wnj h THR 102 Ca 0.02 -1.08 -0.04 0.00 -0.01 0.00 0.00 66.41 65.30 1wnj h THR 102 Cb 0.07 1.72 0.00 0.00 -1.07 0.00 0.00 68.15 68.88 1wnj h THR 102 CO -0.00 0.32 -0.40 -0.07 -0.01 0.00 0.00 175.52 175.36 1wnj h LEU 103 N -0.02 -0.96 -1.69 0.00 3.38 -1.21 0.11 115.31 114.91 1wnj h LEU 103 Ca 0.03 0.04 -0.02 0.00 0.09 0.00 0.00 57.88 58.02 1wnj h LEU 103 Cb 0.52 0.26 -0.01 0.00 0.09 0.00 0.00 40.66 41.52 1wnj h LEU 103 CO 0.02 -0.66 -0.06 1.62 0.09 0.00 0.00 178.44 179.45 1wnj h VAL 104 N -1.07 1.10 -0.09 1.22 3.04 -1.54 -1.46 116.25 117.44 1wnj h VAL 104 Ca -0.10 -0.41 -0.04 0.00 -1.01 0.00 0.00 66.70 65.13 1wnj h VAL 104 Cb 0.83 1.11 -0.01 0.00 -2.01 0.00 0.00 31.29 31.21 1wnj h VAL 104 CO 0.15 0.13 -0.14 0.50 -1.01 0.00 0.00 177.57 177.20 1wnj h LYS 105 N 0.11 0.14 0.00 4.17 3.11 -0.41 0.12 116.57 123.81 1wnj h LYS 105 Ca 0.03 -0.03 -0.02 0.00 -2.81 0.00 0.00 60.65 57.82 1wnj h LYS 105 Cb 0.19 -0.02 -0.00 0.00 -1.00 0.00 0.00 32.23 31.39 1wnj h LYS 105 CO 0.01 0.28 -0.10 0.93 -2.81 0.00 0.00 179.45 177.76 1wnj h GLU 106 N 0.13 0.00 0.00 1.90 5.08 0.09 -1.86 114.58 119.93 1wnj h GLU 106 Ca 0.03 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.34 1wnj h GLU 106 Cb 0.33 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.58 1wnj h GLU 106 CO 0.02 0.10 -0.46 0.28 -1.00 0.00 0.00 179.01 177.96 1wnj h VAL 107 N 0.00 0.38 0.00 3.13 2.07 -1.24 -3.39 116.25 117.20 1wnj h VAL 107 Ca -0.00 -1.38 0.00 0.00 0.82 0.00 0.00 66.70 66.14 1wnj h VAL 107 Cb 0.26 0.81 0.00 0.00 -1.52 0.00 0.00 31.29 30.83 1wnj h VAL 107 CO 0.01 0.13 0.00 0.52 0.02 0.00 0.00 177.57 178.25 1wnj n VAL 108 N -4.63 0.43 0.27 2.57 0.31 0.30 -4.58 118.33 113.00 1wnj n VAL 108 Ca -0.10 0.00 0.16 0.00 -0.01 0.00 0.00 64.34 64.39 1wnj n VAL 108 Cb 0.30 -0.66 0.77 0.00 -0.91 0.00 0.00 33.84 33.34 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 0.58 0.00 -3.79 5.55 4.20 -1.55 -3.08 115.11 117.02 1wnj h GLN 109 Ca 0.00 0.00 -0.79 0.00 0.06 0.00 0.00 58.65 57.92 1wnj h GLN 109 Cb 0.54 0.00 -0.26 0.00 0.30 0.00 0.00 27.48 28.06 1wnj h GLN 109 CO 0.00 0.00 0.38 1.21 -0.67 0.00 0.00 178.83 179.75 1wnj s ASN 110 N -4.62 7.07 0.23 1.46 2.47 -1.26 -4.97 114.94 115.32 1wnj s ASN 110 Ca -0.03 -3.16 -0.08 0.00 0.42 0.00 0.00 52.86 50.00 1wnj s ASN 110 Cb 0.10 -2.23 -0.02 0.00 -1.45 0.00 0.00 41.25 37.66 1wnj s ASN 110 CO 0.34 -0.45 0.35 0.72 -3.72 0.00 0.00 177.10 174.34 1wnj s PHE 111 N -0.41 0.66 -0.06 0.43 -0.71 -1.17 -4.80 117.98 111.93 1wnj s PHE 111 Ca 0.27 -0.97 -0.05 0.00 -1.04 0.00 0.00 56.93 55.13 1wnj s PHE 111 Cb -0.09 -0.09 -0.02 0.00 -1.21 0.00 0.00 43.02 41.61 1wnj s PHE 111 CO -0.08 -0.87 -0.10 0.00 -1.34 0.00 0.00 175.22 172.83 1wnj n ALA 112 N -0.34 0.26 -3.24 1.99 0.00 -1.08 -4.91 120.51 113.19 1wnj n ALA 112 Ca -0.00 -0.37 -0.09 0.00 0.00 0.00 0.00 53.44 52.97 1wnj n ALA 112 Cb 0.63 0.01 -0.05 0.00 0.00 0.00 0.00 19.45 20.04 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 1.54 0.38 0.00 3.01 -1.25 -5.08 119.74 116.73 1wnj s LYS 113 Ca -0.09 -1.18 0.08 0.00 -1.01 0.00 0.00 55.97 53.77 1wnj s LYS 113 Cb 0.01 0.49 -0.03 0.00 -1.01 0.00 0.00 37.83 37.29 1wnj s LYS 113 CO 0.13 -0.65 0.32 -1.83 0.51 0.00 0.00 175.35 173.83 1wnj s GLU 114 N -3.99 2.58 0.04 1.68 1.03 -1.26 -3.18 118.70 115.60 1wnj s GLU 114 Ca 0.20 -1.46 0.01 0.00 0.03 0.00 0.00 54.97 53.75 1wnj s GLU 114 Cb -0.01 -2.39 -0.03 0.00 -0.80 0.00 0.00 34.13 30.91 1wnj s GLU 114 CO 0.07 -0.06 -0.06 0.12 -1.33 0.00 0.00 175.26 174.00 1wnj s PHE 115 N -2.41 0.56 -0.13 4.83 2.19 0.27 -4.89 117.98 118.40 1wnj s PHE 115 Ca 0.44 -0.61 0.02 0.00 0.33 0.00 0.00 56.93 57.11 1wnj s PHE 115 Cb -0.04 -0.35 0.01 0.00 -1.31 0.00 0.00 43.02 41.33 1wnj s PHE 115 CO 0.27 -0.15 -0.20 0.08 1.83 0.00 0.00 175.22 177.04 1wnj s VAL 116 N -1.92 1.93 0.00 3.12 1.01 -1.26 -0.82 120.40 122.45 1wnj s VAL 116 Ca -0.08 -0.90 0.06 0.00 0.00 0.00 0.00 61.98 61.07 1wnj s VAL 116 Cb -0.06 -1.72 -0.02 0.00 0.00 0.00 0.00 36.38 34.58 1wnj s VAL 116 CO -0.02 0.52 -0.20 -0.63 0.00 0.00 0.00 175.10 174.78 1wnj s ILE 117 N 0.88 1.57 0.00 2.22 1.09 -0.48 -4.97 121.20 121.51 1wnj s ILE 117 Ca -0.06 -0.94 0.00 0.00 -1.10 0.00 0.00 60.65 58.55 1wnj s ILE 117 Cb -0.15 -1.33 0.00 0.00 -1.06 0.00 0.00 42.46 39.92 1wnj s ILE 117 CO -0.02 0.36 0.55 -1.54 -0.10 0.00 0.00 174.94 174.19 1wnj n SER 118 N 2.37 0.75 -3.76 3.58 3.41 -1.25 -1.37 113.62 117.34 1wnj n SER 118 Ca -0.16 -1.29 -0.16 0.00 -0.26 0.00 0.00 58.87 57.00 1wnj n SER 118 Cb 0.53 0.00 -0.16 0.00 -0.26 0.00 0.00 64.21 64.32 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 -0.29 0.22 0.36 4.04 2.15 -1.26 -3.28 116.67 118.60 1wnj s ASP 119 Ca 0.00 0.04 0.07 0.00 0.43 0.00 0.00 52.55 53.09 1wnj s ASP 119 Cb 0.00 -0.09 0.67 0.00 -0.30 0.00 0.00 42.92 43.20 1wnj s ASP 119 CO 0.00 -0.14 1.87 -0.09 -0.17 0.00 0.00 175.17 176.63 1wnj h ARG 120 N 7.42 0.33 0.02 4.34 2.43 -1.95 -1.04 114.38 125.93 1wnj h ARG 120 Ca -0.42 -0.08 -0.25 0.00 -0.81 0.00 0.00 59.98 58.42 1wnj h ARG 120 Cb 1.12 -0.04 0.02 0.00 -0.42 0.00 0.00 29.97 30.65 1wnj h ARG 120 CO 0.44 0.47 -0.97 0.87 -1.51 0.00 0.00 179.97 179.28 1wnj h LYS 121 N 0.31 0.63 -0.61 0.20 1.57 -1.97 -3.28 116.57 113.41 1wnj h LYS 121 Ca 0.06 -0.70 -0.04 0.00 -1.87 0.00 0.00 60.65 58.11 1wnj h LYS 121 Cb 0.44 0.20 -0.03 0.00 0.08 0.00 0.00 32.23 32.92 1wnj h LYS 121 CO 0.03 1.29 0.23 1.49 -0.57 0.00 0.00 179.45 181.91 1wnj h GLU 122 N 0.26 0.90 -0.55 3.15 4.57 -1.94 -3.21 114.58 117.77 1wnj h GLU 122 Ca -0.13 -0.15 0.16 0.00 -1.18 0.00 0.00 59.36 58.06 1wnj h GLU 122 Cb 1.64 -0.15 -0.02 0.00 -0.16 0.00 0.00 28.75 30.06 1wnj h GLU 122 CO 0.19 0.75 0.87 1.25 -1.18 0.00 0.00 179.01 180.89 1wnj h LEU 123 N 0.89 0.00 -9.21 1.64 7.12 -1.25 -3.41 115.31 111.09 1wnj h LEU 123 Ca 0.21 0.00 -0.64 0.00 0.13 0.00 0.00 57.88 57.58 1wnj h LEU 123 Cb 0.20 0.00 0.11 0.00 -0.53 0.00 0.00 40.66 40.44 1wnj h LEU 123 CO -0.02 0.00 -0.25 -0.62 -0.13 0.00 0.00 178.44 177.42 1wnj n GLU 124 N -3.17 0.59 0.15 1.25 -0.58 -1.21 -4.82 120.64 112.85 1wnj n GLU 124 Ca 0.12 0.21 0.09 0.00 -0.42 0.00 0.00 57.16 57.15 1wnj n GLU 124 Cb 1.05 -1.37 0.46 0.00 -0.57 0.00 0.00 31.44 31.01 1wnj n GLU 124 CO 0.00 0.00 0.00 0.39 -0.48 0.00 0.00 177.13 177.04 1wnj n GLU 125 N 0.87 0.11 0.11 3.49 -0.58 -1.26 -2.72 120.64 120.66 1wnj n GLU 125 Ca 0.14 0.60 -0.13 0.00 -0.42 0.00 0.00 57.16 57.35 1wnj n GLU 125 Cb 0.28 -2.00 -0.06 0.00 -0.57 0.00 0.00 31.44 29.10 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 -0.94 1.33 1.62 3.58 -1.88 0.11 116.42 120.24 1wnj h ASP 126 Ca 0.00 0.11 -0.13 0.00 0.42 0.00 0.00 57.03 57.43 1wnj h ASP 126 Cb 0.27 0.36 -0.02 0.00 1.72 0.00 0.00 39.33 41.66 1wnj h ASP 126 CO 0.00 -0.41 -0.69 2.19 -2.88 0.00 0.00 179.24 177.45 1wnj h PHE 127 N -0.54 0.00 -0.09 0.28 -0.00 -1.74 -3.06 116.94 111.79 1wnj h PHE 127 Ca 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 57.97 58.01 1wnj h PHE 127 Cb 0.58 0.00 -0.00 0.00 -0.00 0.00 0.00 35.95 36.52 1wnj h PHE 127 CO -0.30 0.57 0.06 0.82 -0.00 0.00 0.00 178.31 179.46 1wnj h ILE 128 N 0.00 1.05 -0.11 0.88 2.04 -1.55 0.21 117.51 120.03 1wnj h ILE 128 Ca -0.03 -0.13 0.04 0.00 1.00 0.00 0.00 64.86 65.74 1wnj h ILE 128 Cb 1.46 0.97 -0.04 0.00 -0.74 0.00 0.00 36.82 38.47 1wnj h ILE 128 CO 0.07 0.05 -0.12 0.11 0.00 0.00 0.00 178.15 178.26 1wnj h LYS 129 N 0.09 -0.14 -0.65 2.37 1.57 -0.83 0.53 116.57 119.51 1wnj h LYS 129 Ca 0.03 0.01 -0.06 0.00 -1.87 0.00 0.00 60.65 58.77 1wnj h LYS 129 Cb 0.03 0.03 -0.03 0.00 0.08 0.00 0.00 32.23 32.34 1wnj h LYS 129 CO -0.01 -0.09 0.19 1.03 -0.57 0.00 0.00 179.45 180.00 1wnj h SER 130 N -0.14 0.94 -0.49 0.86 0.87 -1.33 0.23 113.55 114.48 1wnj h SER 130 Ca 0.08 -0.17 -0.12 0.00 -1.23 0.00 0.00 61.79 60.34 1wnj h SER 130 Cb 0.26 -0.25 -0.01 0.00 -0.44 0.00 0.00 62.40 61.96 1wnj h SER 130 CO -0.20 0.89 -0.18 -0.08 -0.53 0.00 0.00 176.83 176.73 1wnj h GLU 131 N 0.97 0.99 0.00 2.24 4.57 -0.29 0.14 114.58 123.20 1wnj h GLU 131 Ca 0.21 -0.41 -0.06 0.00 -1.18 0.00 0.00 59.36 57.92 1wnj h GLU 131 Cb 0.30 -0.04 -0.01 0.00 -0.16 0.00 0.00 28.75 28.84 1wnj h GLU 131 CO -0.01 1.08 -0.30 -0.07 -1.18 0.00 0.00 179.01 178.54 1wnj h LEU 132 N 0.85 0.00 -0.04 1.64 3.38 -0.47 -1.42 115.31 119.25 1wnj h LEU 132 Ca 0.12 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 58.02 1wnj h LEU 132 Cb 0.75 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.51 1wnj h LEU 132 CO 0.06 0.30 -0.22 0.11 0.09 0.00 0.00 178.44 178.78 1wnj h LYS 133 N 0.00 0.22 0.19 1.13 1.57 -0.08 -0.03 116.57 119.57 1wnj h LYS 133 Ca -0.00 -0.18 -0.00 0.00 -1.87 0.00 0.00 60.65 58.59 1wnj h LYS 133 Cb 0.87 0.04 -0.01 0.00 0.08 0.00 0.00 32.23 33.21 1wnj h LYS 133 CO 0.04 0.85 -0.24 0.87 -0.57 0.00 0.00 179.45 180.40 1wnj h LYS 134 N -0.36 -0.42 0.00 3.15 1.57 -0.64 -1.58 116.57 118.29 1wnj h LYS 134 Ca -0.02 0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.79 1wnj h LYS 134 Cb 0.90 0.10 0.00 0.00 0.08 0.00 0.00 32.23 33.30 1wnj h LYS 134 CO 0.05 -0.28 0.00 0.00 -0.57 0.00 0.00 179.45 178.64 1wnj n ALA 135 N -2.55 1.26 0.30 3.86 0.00 -0.54 -1.89 120.51 120.94 1wnj n ALA 135 Ca -0.05 0.11 0.18 0.00 0.00 0.00 0.00 53.44 53.68 1wnj n ALA 135 Cb 0.21 -1.27 0.86 0.00 0.00 0.00 0.00 19.45 19.25 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 0.84 0.00 -7.34 0.00 0.00 0.06 -3.38 103.07 93.25 1wnj h GLY 136 Ca 0.00 0.00 -0.51 0.00 0.00 0.00 0.00 47.33 46.82 1wnj h GLY 136 CO 0.00 0.00 1.18 -0.32 0.00 0.00 0.00 176.54 177.40 1wnj s GLY 137 N -4.01 0.68 -0.52 4.60 0.00 -0.80 -4.92 107.32 102.35 1wnj s GLY 137 Ca -0.01 -1.32 -0.26 0.00 0.00 0.00 0.00 44.72 43.13 1wnj s GLY 137 CO 0.43 2.95 2.29 0.00 0.00 0.00 0.00 173.10 178.77 1wnj s ALA 138 N 6.97 1.73 -0.58 3.20 0.00 -1.26 -4.84 121.76 126.98 1wnj s ALA 138 Ca 0.49 -0.14 0.05 0.00 0.00 0.00 0.00 51.96 52.36 1wnj s ALA 138 Cb -0.08 -4.34 0.17 0.00 0.00 0.00 0.00 23.12 18.87 1wnj s ALA 138 CO 0.11 -4.36 0.43 -1.71 0.00 0.00 0.00 175.76 170.23 1wnj n ASN 139 N 15.28 1.51 -3.48 0.00 5.15 -1.26 -5.02 115.26 127.43 1wnj n ASN 139 Ca 0.33 -2.85 -0.29 0.00 -0.60 0.00 0.00 54.58 51.17 1wnj n ASN 139 Cb 0.54 -0.67 -0.12 0.00 -0.53 0.00 0.00 39.78 39.00 1wnj n ASN 139 CO 0.00 0.00 0.00 -0.31 1.40 0.00 0.00 177.26 178.35 1wnj s TYR 140 N -0.82 0.74 0.61 1.20 2.02 -1.26 -5.14 117.35 114.70 1wnj s TYR 140 Ca 0.29 -1.60 -0.19 0.00 -0.37 0.00 0.00 57.07 55.20 1wnj s TYR 140 Cb -0.00 -0.95 -0.03 0.00 -0.40 0.00 0.00 41.96 40.58 1wnj s TYR 140 CO -0.18 -0.83 1.23 0.34 -1.57 0.00 0.00 175.55 174.54 1wnj s ASP 141 N 1.12 5.03 -0.24 2.29 2.15 -1.26 -5.06 116.67 120.69 1wnj s ASP 141 Ca 0.17 2.45 -0.10 0.00 0.43 0.00 0.00 52.55 55.51 1wnj s ASP 141 Cb -0.23 -2.60 0.10 0.00 -0.30 0.00 0.00 42.92 39.89 1wnj s ASP 141 CO -0.02 -1.71 0.55 0.00 -0.17 0.00 0.00 175.17 173.82 1wnj s ALA 142 N -1.54 -1.58 0.39 3.66 0.00 -1.26 -5.18 121.76 116.24 1wnj s ALA 142 Ca 0.79 1.97 0.08 0.00 0.00 0.00 0.00 51.96 54.80 1wnj s ALA 142 Cb -0.32 -1.45 -0.06 0.00 0.00 0.00 0.00 23.12 21.29 1wnj s ALA 142 CO 0.35 -0.68 0.10 -0.65 0.00 0.00 0.00 175.76 174.88 1wnj s GLN 143 N 2.36 2.15 -1.44 0.00 -1.52 -1.26 -4.70 119.66 115.25 1wnj s GLN 143 Ca -0.06 -1.85 -0.09 0.00 -1.95 0.00 0.00 55.36 51.41 1wnj s GLN 143 Cb -0.10 -1.92 0.05 0.00 -0.22 0.00 0.00 33.01 30.82 1wnj s GLN 143 CO -0.16 -0.03 0.94 2.41 -0.25 0.00 0.00 175.29 178.20 1wnj n THR 144 N -1.11 -2.96 1.71 -0.19 -1.04 -1.26 -5.36 114.28 104.07 1wnj n THR 144 Ca -0.03 -0.15 0.15 0.00 -2.04 0.00 0.00 64.05 61.98 1wnj n THR 144 Cb 0.64 -3.34 0.70 0.00 -1.82 0.00 0.00 70.33 66.52 1wnj n THR 144 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81