#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 -0.04 -0.40 -0.61 1.09 -1.26 -5.08 121.20 114.89 1wnj s ILE 2 Ca 0.00 0.31 0.03 0.00 -1.10 0.00 0.00 60.65 59.89 1wnj s ILE 2 Cb 0.00 -0.15 0.16 0.00 -1.06 0.00 0.00 42.46 41.41 1wnj s ILE 2 CO 0.00 0.15 0.37 -0.13 -0.10 0.00 0.00 174.94 175.23 1wnj s ARG 3 N 1.67 0.81 0.13 2.79 0.52 -1.26 -4.97 118.95 118.63 1wnj s ARG 3 Ca -0.01 -1.61 -0.00 0.00 -0.52 0.00 0.00 55.73 53.59 1wnj s ARG 3 Cb -0.13 -1.10 -0.04 0.00 0.52 0.00 0.00 34.95 34.20 1wnj s ARG 3 CO -0.03 -1.31 0.02 0.00 0.02 0.00 0.00 175.30 174.00 1wnj s MET 4 N 0.60 0.93 -1.31 3.54 0.23 -1.26 -5.07 119.30 116.96 1wnj s MET 4 Ca 0.27 -1.43 -0.16 0.00 -1.03 0.00 0.00 55.69 53.34 1wnj s MET 4 Cb -0.05 0.06 0.08 0.00 -1.53 0.00 0.00 34.83 33.39 1wnj s MET 4 CO -0.11 -0.18 1.77 0.00 -2.03 0.00 0.00 175.02 174.47 1wnj n ALA 5 N -0.10 3.96 -1.12 3.16 0.00 -1.26 -4.98 120.51 120.16 1wnj n ALA 5 Ca -0.07 -3.93 -0.30 0.00 0.00 0.00 0.00 53.44 49.13 1wnj n ALA 5 Cb 0.63 -3.50 0.13 0.00 0.00 0.00 0.00 19.45 16.71 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 3.56 2.80 0.39 0.00 2.01 -1.26 -5.07 115.64 118.06 1wnj s THR 6 Ca 0.51 0.26 0.05 0.00 0.31 0.00 0.00 61.69 62.81 1wnj s THR 6 Cb 0.05 -2.66 -0.02 0.00 0.01 0.00 0.00 72.50 69.88 1wnj s THR 6 CO 0.04 -0.34 0.17 1.17 -0.69 0.00 0.00 174.62 174.97 1wnj n LYS 7 N -3.85 0.55 -3.99 4.92 4.81 -0.13 -5.03 118.16 115.43 1wnj n LYS 7 Ca 0.08 -3.36 -0.09 0.00 -0.87 0.00 0.00 58.31 54.08 1wnj n LYS 7 Cb 0.54 1.99 -0.11 0.00 0.02 0.00 0.00 35.03 37.47 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 -3.10 0.13 -1.15 3.15 -0.00 -1.26 -3.68 121.20 115.29 1wnj s ILE 8 Ca 0.24 -0.96 -0.10 0.00 -0.00 0.00 0.00 60.65 59.82 1wnj s ILE 8 Cb 0.01 -0.34 0.25 0.00 -0.00 0.00 0.00 42.46 42.38 1wnj s ILE 8 CO 0.17 -0.52 1.22 -0.67 -0.00 0.00 0.00 174.94 175.14 1wnj n ASP 9 N 1.52 5.44 0.26 4.36 -0.08 -1.11 -4.85 116.55 122.09 1wnj n ASP 9 Ca -0.23 -3.02 0.13 0.00 -1.51 0.00 0.00 54.79 50.15 1wnj n ASP 9 Cb 0.55 -1.44 0.70 0.00 2.34 0.00 0.00 41.12 43.28 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 6.78 0.00 0.42 -0.67 2.10 -1.98 -0.41 116.57 122.82 1wnj h LYS 10 Ca 0.22 0.00 -0.02 0.00 -2.00 0.00 0.00 60.65 58.85 1wnj h LYS 10 Cb 0.87 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.20 1wnj h LYS 10 CO 1.09 0.13 -0.20 0.93 -2.00 0.00 0.00 179.45 179.40 1wnj h GLU 11 N 0.00 -0.55 -0.34 0.07 3.07 -1.98 0.10 114.58 114.95 1wnj h GLU 11 Ca -0.00 0.04 -0.04 0.00 -0.50 0.00 0.00 59.36 58.86 1wnj h GLU 11 Cb 0.39 0.12 -0.01 0.00 -0.84 0.00 0.00 28.75 28.42 1wnj h GLU 11 CO 0.02 -0.24 0.07 0.00 -1.40 0.00 0.00 179.01 177.46 1wnj h ALA 12 N -0.50 0.45 -0.94 3.43 0.00 -1.92 -2.23 119.26 117.56 1wnj h ALA 12 Ca -0.06 -0.19 -0.00 0.00 0.00 0.00 0.00 54.91 54.66 1wnj h ALA 12 Cb 0.56 -0.13 -0.05 0.00 0.00 0.00 0.00 17.79 18.18 1wnj h ALA 12 CO 0.10 0.13 0.58 0.00 0.00 0.00 0.00 179.25 180.06 1wnj h ARG 14 N 1.28 0.36 0.80 0.00 2.43 -0.61 -0.82 114.38 117.82 1wnj h ARG 14 Ca 0.34 -0.05 -0.04 0.00 -0.81 0.00 0.00 59.98 59.42 1wnj h ARG 14 Cb -0.09 -0.07 0.00 0.00 -0.42 0.00 0.00 29.97 29.40 1wnj h ARG 14 CO -0.07 0.35 -0.41 0.00 -1.51 0.00 0.00 179.97 178.33 1wnj h ALA 15 N 1.70 -1.12 -0.40 2.80 0.00 -0.79 0.21 119.26 121.66 1wnj h ALA 15 Ca 0.09 -0.24 0.07 0.00 0.00 0.00 0.00 54.91 54.82 1wnj h ALA 15 Cb 0.17 0.46 -0.06 0.00 0.00 0.00 0.00 17.79 18.36 1wnj h ALA 15 CO -0.00 -1.13 0.05 0.00 0.00 0.00 0.00 179.25 178.16 1wnj h ALA 16 N -0.93 0.40 -0.45 0.00 0.00 -1.35 -0.89 119.26 116.05 1wnj h ALA 16 Ca -0.11 0.09 0.08 0.00 0.00 0.00 0.00 54.91 54.98 1wnj h ALA 16 Cb 0.86 0.14 -0.07 0.00 0.00 0.00 0.00 17.79 18.72 1wnj h ALA 16 CO 0.16 -0.35 0.01 -0.92 0.00 0.00 0.00 179.25 178.15 1wnj h TYR 17 N 0.16 -0.01 -0.56 0.00 5.03 -1.08 -1.41 116.97 119.11 1wnj h TYR 17 Ca 0.19 0.03 -0.01 0.00 2.58 0.00 0.00 58.73 61.52 1wnj h TYR 17 Cb 0.25 0.07 -0.03 0.00 1.55 0.00 0.00 36.73 38.58 1wnj h TYR 17 CO -0.23 -0.08 0.30 -0.97 -1.32 0.00 0.00 178.16 175.86 1wnj h ASN 18 N 0.12 0.70 0.78 -2.11 -0.00 0.61 0.18 115.58 115.85 1wnj h ASN 18 Ca 0.22 -0.10 -0.03 0.00 -0.00 0.00 0.00 56.30 56.39 1wnj h ASN 18 Cb 0.32 -0.18 -0.00 0.00 -0.00 0.00 0.00 38.32 38.46 1wnj h ASN 18 CO -0.36 0.60 -0.47 -0.07 -0.00 0.00 0.00 177.43 177.12 1wnj h LEU 19 N 0.75 -1.19 -1.84 0.34 4.07 -0.88 -0.86 115.31 115.70 1wnj h LEU 19 Ca 0.20 0.07 0.01 0.00 0.08 0.00 0.00 57.88 58.23 1wnj h LEU 19 Cb 0.06 0.35 -0.01 0.00 1.08 0.00 0.00 40.66 42.13 1wnj h LEU 19 CO -0.03 -0.73 0.13 0.58 -1.08 0.00 0.00 178.44 177.31 1wnj h VAL 20 N -1.17 1.03 0.00 1.22 2.07 -1.08 0.31 116.25 118.62 1wnj h VAL 20 Ca -0.10 -0.08 -0.09 0.00 0.82 0.00 0.00 66.70 67.25 1wnj h VAL 20 Cb 0.93 0.79 -0.01 0.00 -1.52 0.00 0.00 31.29 31.48 1wnj h VAL 20 CO 0.11 0.04 -0.45 -0.09 0.02 0.00 0.00 177.57 177.20 1wnj h ARG 21 N 0.22 0.00 -6.19 1.57 2.43 -0.52 -3.43 114.38 108.46 1wnj h ARG 21 Ca 0.07 0.00 -0.57 0.00 -0.81 0.00 0.00 59.98 58.68 1wnj h ARG 21 Cb 0.02 0.00 -0.05 0.00 -0.42 0.00 0.00 29.97 29.53 1wnj h ARG 21 CO -0.01 0.45 0.63 0.34 -1.51 0.00 0.00 179.97 179.86 1wnj s ASP 22 N -6.51 7.19 0.56 -3.80 2.15 0.10 -4.92 116.67 111.45 1wnj s ASP 22 Ca 0.00 1.47 0.32 0.00 0.43 0.00 0.00 52.55 54.78 1wnj s ASP 22 Cb 0.11 -2.55 1.69 0.00 -0.30 0.00 0.00 42.92 41.87 1wnj s ASP 22 CO 0.71 -0.51 2.14 0.44 -0.17 0.00 0.00 175.17 177.78 1wnj h ASP 23 N 7.21 0.00 0.30 -0.34 5.19 -1.86 -2.16 116.42 124.77 1wnj h ASP 23 Ca -0.27 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.14 1wnj h ASP 23 Cb 1.12 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.63 1wnj h ASP 23 CO 0.89 0.06 -0.08 0.61 -3.12 0.00 0.00 179.24 177.61 1wnj n GLY 24 N -0.71 -0.90 3.72 2.75 0.00 -1.26 -4.84 105.19 103.95 1wnj n GLY 24 Ca -0.02 -0.26 -0.40 0.00 0.00 0.00 0.00 46.02 45.34 1wnj n GLY 24 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1wnj s SER 25 N -2.39 7.05 0.22 1.61 0.15 -0.81 -4.96 113.70 114.57 1wnj s SER 25 Ca 0.32 1.27 -0.02 0.00 0.70 0.00 0.00 55.95 58.22 1wnj s SER 25 Cb 0.20 -2.43 0.20 0.00 -1.71 0.00 0.00 66.02 62.28 1wnj s SER 25 CO 0.45 -0.11 1.58 0.00 1.20 0.00 0.00 173.24 176.36 1wnj h ALA 26 N 6.61 0.83 -2.65 5.45 0.00 -1.88 -3.43 119.26 124.20 1wnj h ALA 26 Ca -0.41 -0.44 -0.52 0.00 0.00 0.00 0.00 54.91 53.53 1wnj h ALA 26 Cb 1.20 -0.11 0.05 0.00 0.00 0.00 0.00 17.79 18.94 1wnj h ALA 26 CO 0.75 0.65 0.90 0.08 0.00 0.00 0.00 179.25 181.62 1wnj s VAL 27 N -4.23 2.44 -0.03 0.00 1.01 -1.26 -4.30 120.40 114.03 1wnj s VAL 27 Ca -0.07 0.33 0.06 0.00 0.00 0.00 0.00 61.98 62.29 1wnj s VAL 27 Cb 0.12 -3.21 -0.09 0.00 0.00 0.00 0.00 36.38 33.21 1wnj s VAL 27 CO 0.83 0.03 0.09 2.30 0.00 0.00 0.00 175.10 178.35 1wnj n ILE 28 N 3.62 0.14 -4.45 2.22 -6.64 0.23 -4.38 119.36 110.10 1wnj n ILE 28 Ca 0.13 -0.18 -0.20 0.00 -1.77 0.00 0.00 62.75 60.73 1wnj n ILE 28 Cb 0.38 -0.08 -0.14 0.00 -1.44 0.00 0.00 39.64 38.36 1wnj n ILE 28 CO 0.00 0.00 0.00 -1.66 -1.77 0.00 0.00 176.55 173.12 1wnj s TRP 29 N -2.32 1.06 0.03 4.28 1.48 -0.64 -1.69 118.94 121.14 1wnj s TRP 29 Ca -0.02 -0.24 0.01 0.00 -1.06 0.00 0.00 56.10 54.79 1wnj s TRP 29 Cb 0.03 -0.67 -0.02 0.00 -1.16 0.00 0.00 33.47 31.66 1wnj s TRP 29 CO 0.25 -0.01 -0.06 0.08 -4.06 0.00 0.00 176.95 173.15 1wnj s VAL 30 N -0.45 0.39 0.29 -0.66 1.01 -0.43 -0.91 120.40 119.64 1wnj s VAL 30 Ca 0.03 -0.79 0.07 0.00 0.00 0.00 0.00 61.98 61.29 1wnj s VAL 30 Cb -0.05 -0.44 -0.03 0.00 0.00 0.00 0.00 36.38 35.86 1wnj s VAL 30 CO 0.00 -0.28 0.30 0.42 0.00 0.00 0.00 175.10 175.55 1wnj s THR 31 N -1.04 4.27 0.00 3.92 -4.23 0.43 -0.37 115.64 118.62 1wnj s THR 31 Ca -0.08 -1.24 0.02 0.00 -1.18 0.00 0.00 61.69 59.21 1wnj s THR 31 Cb -0.08 -3.43 -0.01 0.00 1.34 0.00 0.00 72.50 70.33 1wnj s THR 31 CO -0.00 -0.26 -0.08 -0.36 -0.54 0.00 0.00 174.62 173.38 1wnj s PHE 32 N -2.16 0.69 0.44 3.99 0.08 0.18 -0.75 117.98 120.45 1wnj s PHE 32 Ca 0.38 -0.19 0.03 0.00 0.12 0.00 0.00 56.93 57.26 1wnj s PHE 32 Cb -0.08 -0.44 -0.03 0.00 -0.57 0.00 0.00 43.02 41.91 1wnj s PHE 32 CO 0.27 -0.02 0.06 0.15 -0.10 0.00 0.00 175.22 175.59 1wnj s LYS 33 N -0.44 2.02 0.03 0.44 1.02 0.26 -2.52 119.74 120.56 1wnj s LYS 33 Ca 0.01 -2.24 0.06 0.00 0.02 0.00 0.00 55.97 53.81 1wnj s LYS 33 Cb -0.04 -1.10 -0.03 0.00 -0.52 0.00 0.00 37.83 36.13 1wnj s LYS 33 CO -0.00 -0.37 -0.13 0.71 -0.92 0.00 0.00 175.35 174.64 1wnj s TYR 34 N -3.04 2.70 -0.09 3.18 1.51 -1.26 -0.53 117.35 119.82 1wnj s TYR 34 Ca 0.18 -0.17 0.00 0.00 -1.01 0.00 0.00 57.07 56.08 1wnj s TYR 34 Cb 0.03 -1.52 0.02 0.00 -0.11 0.00 0.00 41.96 40.39 1wnj s TYR 34 CO 0.10 0.31 -0.08 0.34 -1.11 0.00 0.00 175.55 175.11 1wnj s ASP 35 N -1.48 1.95 0.00 2.29 -1.08 -0.77 -4.88 116.67 112.71 1wnj s ASP 35 Ca 0.16 -0.28 0.00 0.00 -0.52 0.00 0.00 52.55 51.91 1wnj s ASP 35 Cb -0.11 -0.79 0.00 0.00 -1.46 0.00 0.00 42.92 40.56 1wnj s ASP 35 CO 0.07 -0.08 0.00 0.61 0.52 0.00 0.00 175.17 176.29 1wnj n GLY 36 N 4.57 0.51 1.44 2.66 0.00 -1.26 -0.17 105.19 112.94 1wnj n GLY 36 Ca -0.16 0.33 -0.05 0.00 0.00 0.00 0.00 46.02 46.14 1wnj n GLY 36 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1wnj n SER 37 N 1.67 2.71 -3.85 1.61 3.41 -1.26 -5.07 113.62 112.85 1wnj n SER 37 Ca 0.00 -3.41 -0.13 0.00 -0.26 0.00 0.00 58.87 55.08 1wnj n SER 37 Cb 0.00 -0.43 -0.07 0.00 -0.26 0.00 0.00 64.21 63.45 1wnj n SER 37 CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 175.04 175.16 1wnj s THR 38 N -3.35 0.00 -0.16 6.66 -1.32 0.76 -0.96 115.64 117.26 1wnj s THR 38 Ca 0.41 -1.76 -0.11 0.00 -1.21 0.00 0.00 61.69 59.01 1wnj s THR 38 Cb 0.38 -2.45 -0.05 0.00 -1.51 0.00 0.00 72.50 68.87 1wnj s THR 38 CO -0.04 0.00 0.20 -0.63 -2.21 0.00 0.00 174.62 171.94 1wnj s ILE 39 N -3.81 5.37 0.28 5.08 -1.09 -1.24 -1.84 121.20 123.95 1wnj s ILE 39 Ca 0.33 0.34 0.11 0.00 -2.23 0.00 0.00 60.65 59.21 1wnj s ILE 39 Cb 0.03 -3.52 -0.05 0.00 -1.58 0.00 0.00 42.46 37.33 1wnj s ILE 39 CO 0.15 0.46 -0.18 0.68 -1.23 0.00 0.00 174.94 174.82 1wnj s VAL 40 N 0.07 2.38 0.74 2.92 -7.23 0.31 -2.76 120.40 116.84 1wnj s VAL 40 Ca 0.13 -2.37 -0.11 0.00 -1.81 0.00 0.00 61.98 57.82 1wnj s VAL 40 Cb -0.12 -2.31 0.04 0.00 0.56 0.00 0.00 36.38 34.55 1wnj s VAL 40 CO 0.02 -0.40 1.08 -2.16 -0.31 0.00 0.00 175.10 173.33 1wnj s PRO 41 N -3.53 2.52 0.14 4.82 0.04 -1.26 -0.57 135.00 137.15 1wnj s PRO 41 Ca 0.30 0.98 0.01 0.00 0.04 0.00 0.00 61.00 62.32 1wnj s PRO 41 Cb -0.04 -1.94 -0.00 0.00 0.04 0.00 0.00 34.50 32.56 1wnj s PRO 41 CO 0.14 -1.41 0.04 0.41 0.04 0.00 0.00 177.00 176.23 1wnj n GLY 42 N -1.70 3.85 3.66 0.56 0.00 0.07 -4.35 105.19 107.27 1wnj n GLY 42 Ca 0.08 -2.03 -0.29 0.00 0.00 0.00 0.00 46.02 43.78 1wnj n GLY 42 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1wnj s GLU 43 N -2.52 -0.01 0.23 1.61 2.02 -1.26 -4.43 118.70 114.34 1wnj s GLU 43 Ca 0.06 0.37 -0.02 0.00 0.02 0.00 0.00 54.97 55.40 1wnj s GLU 43 Cb 0.00 -1.70 -0.03 0.00 0.10 0.00 0.00 34.13 32.50 1wnj s GLU 43 CO 0.04 -2.99 0.22 1.14 0.02 0.00 0.00 175.26 173.68 1wnj s GLN 44 N -5.06 1.36 0.11 1.61 0.00 -1.26 -0.43 119.66 115.99 1wnj s GLN 44 Ca 0.67 -1.63 -0.26 0.00 -0.00 0.00 0.00 55.36 54.13 1wnj s GLN 44 Cb -0.17 0.31 0.07 0.00 0.00 0.00 0.00 33.01 33.23 1wnj s GLN 44 CO 0.57 -0.48 0.95 0.20 0.00 0.00 0.00 175.29 176.54 1wnj s GLY 45 N -3.17 -0.29 0.00 2.60 0.00 -0.09 -4.98 107.32 101.39 1wnj s GLY 45 Ca 0.36 0.34 0.08 0.00 0.00 0.00 0.00 44.72 45.50 1wnj s GLY 45 CO 0.14 0.08 0.36 0.00 0.00 0.00 0.00 173.10 173.68 1wnj n ALA 46 N -0.42 2.93 -2.82 3.20 0.00 -1.26 -0.60 120.51 121.54 1wnj n ALA 46 Ca -0.07 -0.25 -0.14 0.00 0.00 0.00 0.00 53.44 52.98 1wnj n ALA 46 Cb 0.61 -0.27 -0.13 0.00 0.00 0.00 0.00 19.45 19.66 1wnj n ALA 46 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 1wnj s GLU 47 N -1.61 0.45 0.20 0.00 -6.30 -1.26 -4.62 118.70 105.56 1wnj s GLU 47 Ca 0.04 -0.46 0.25 0.00 -2.50 0.00 0.00 54.97 52.30 1wnj s GLU 47 Cb 0.06 -0.33 0.51 0.00 0.00 0.00 0.00 34.13 34.37 1wnj s GLU 47 CO 0.29 0.08 1.52 -0.92 0.02 0.00 0.00 175.26 176.25 1wnj h TYR 48 N 5.28 0.00 -0.78 5.30 3.20 -2.02 -3.36 116.97 124.60 1wnj h TYR 48 Ca -0.31 0.00 0.05 0.00 3.14 0.00 0.00 58.73 61.60 1wnj h TYR 48 Cb 1.20 0.00 -0.05 0.00 1.54 0.00 0.00 36.73 39.42 1wnj h TYR 48 CO 0.52 0.00 0.51 0.37 -1.64 0.00 0.00 178.16 177.93 1wnj h GLN 49 N 0.00 0.87 0.00 1.82 4.15 -2.02 1.00 115.11 120.93 1wnj h GLN 49 Ca 0.00 -0.05 -0.03 0.00 0.77 0.00 0.00 58.65 59.34 1wnj h GLN 49 Cb 0.79 -0.20 -0.00 0.00 0.21 0.00 0.00 27.48 28.28 1wnj h GLN 49 CO 0.00 0.58 -0.12 0.45 -1.93 0.00 0.00 178.83 177.81 1wnj h HIS 50 N 0.90 0.00 -0.31 3.99 3.86 -2.01 -3.20 115.15 118.38 1wnj h HIS 50 Ca 0.32 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.52 1wnj h HIS 50 Cb 0.14 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.59 1wnj h HIS 50 CO -0.00 0.12 0.16 0.35 0.86 0.00 0.00 177.93 179.42 1wnj h PHE 51 N 0.00 0.44 -0.71 2.45 3.04 -0.99 -0.75 116.94 120.42 1wnj h PHE 51 Ca -0.00 -0.02 -0.01 0.00 3.98 0.00 0.00 57.97 61.92 1wnj h PHE 51 Cb 0.76 -0.14 -0.03 0.00 2.56 0.00 0.00 35.95 39.10 1wnj h PHE 51 CO 0.00 0.38 0.38 0.82 -2.02 0.00 0.00 178.31 177.87 1wnj h ILE 52 N 0.37 1.21 -0.59 1.41 5.03 -1.54 -1.49 117.51 121.90 1wnj h ILE 52 Ca 0.11 -0.54 -0.08 0.00 -0.12 0.00 0.00 64.86 64.23 1wnj h ILE 52 Cb 0.10 0.26 -0.02 0.00 -3.03 0.00 0.00 36.82 34.12 1wnj h ILE 52 CO -0.01 0.24 0.03 1.56 -0.68 0.00 0.00 178.15 179.29 1wnj h GLN 53 N 0.99 1.01 0.00 2.37 4.20 -1.49 -3.22 115.11 118.96 1wnj h GLN 53 Ca 0.25 -0.29 -0.06 0.00 0.06 0.00 0.00 58.65 58.62 1wnj h GLN 53 Cb 0.03 -0.11 -0.01 0.00 0.30 0.00 0.00 27.48 27.70 1wnj h GLN 53 CO -0.04 0.97 -0.26 1.96 -0.67 0.00 0.00 178.83 180.78 1wnj h GLN 54 N 0.93 0.00 -6.27 1.46 1.08 -0.15 -3.43 115.11 108.72 1wnj h GLN 54 Ca 0.18 0.00 -0.55 0.00 -1.45 0.00 0.00 58.65 56.83 1wnj h GLN 54 Cb 0.49 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.93 1wnj h GLN 54 CO 0.02 0.26 1.20 0.00 -0.95 0.00 0.00 178.83 179.37 1wnj s THR 56 N 4.89 3.94 0.00 0.00 -4.23 -1.26 -5.03 115.64 113.94 1wnj s THR 56 Ca 0.83 0.38 0.00 0.00 -1.18 0.00 0.00 61.69 61.72 1wnj s THR 56 Cb -0.36 -3.59 0.00 0.00 1.34 0.00 0.00 72.50 69.89 1wnj s THR 56 CO 0.35 -0.71 0.73 -0.90 -0.54 0.00 0.00 174.62 173.55 1wnj n ASP 57 N -2.74 0.00 -0.11 3.99 5.75 -1.26 -4.48 116.55 117.70 1wnj n ASP 57 Ca 0.05 0.73 -0.14 0.00 -0.01 0.00 0.00 54.79 55.42 1wnj n ASP 57 Cb 0.56 -0.23 -0.12 0.00 -1.03 0.00 0.00 41.12 40.31 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 -1.66 1.62 -4.56 -1.12 2.03 -1.26 -4.89 116.55 106.71 1wnj n ASP 58 Ca 0.00 -0.08 -0.29 0.00 0.52 0.00 0.00 54.79 54.94 1wnj n ASP 58 Cb 0.00 0.08 0.22 0.00 -0.72 0.00 0.00 41.12 40.70 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 -2.46 2.09 -0.12 5.18 -7.23 -1.26 -2.90 120.40 113.70 1wnj s VAL 59 Ca -0.24 0.03 -0.03 0.00 -1.81 0.00 0.00 61.98 59.93 1wnj s VAL 59 Cb 0.07 -2.13 -0.03 0.00 0.56 0.00 0.00 36.38 34.85 1wnj s VAL 59 CO 0.61 -0.04 -0.01 0.00 -0.31 0.00 0.00 175.10 175.35 1wnj s ARG 60 N -4.56 3.34 0.29 4.82 1.04 -1.26 -4.11 118.95 118.51 1wnj s ARG 60 Ca 0.67 -0.45 0.02 0.00 -1.04 0.00 0.00 55.73 54.94 1wnj s ARG 60 Cb -0.24 -2.88 -0.05 0.00 -2.04 0.00 0.00 34.95 29.74 1wnj s ARG 60 CO 0.62 0.48 0.09 -1.17 -0.04 0.00 0.00 175.30 175.29 1wnj s LEU 61 N -0.28 1.83 0.08 -1.89 2.96 -0.22 -4.95 118.68 116.20 1wnj s LEU 61 Ca 0.06 -1.41 0.02 0.00 -0.22 0.00 0.00 54.13 52.57 1wnj s LEU 61 Cb -0.12 -0.10 -0.04 0.00 0.50 0.00 0.00 46.19 46.43 1wnj s LEU 61 CO 0.02 -0.72 -0.07 -0.36 -1.32 0.00 0.00 176.35 173.91 1wnj s PHE 62 N -3.57 0.78 -0.19 5.38 0.40 -1.05 -0.39 117.98 119.36 1wnj s PHE 62 Ca 0.36 -0.81 -0.10 0.00 -0.60 0.00 0.00 56.93 55.79 1wnj s PHE 62 Cb 0.08 -0.47 0.06 0.00 0.51 0.00 0.00 43.02 43.20 1wnj s PHE 62 CO 0.15 -0.15 0.45 0.00 0.70 0.00 0.00 175.22 176.36 1wnj s ALA 63 N -2.99 -1.16 -0.20 5.36 0.00 0.41 -0.65 121.76 122.54 1wnj s ALA 63 Ca 0.05 1.65 -0.20 0.00 0.00 0.00 0.00 51.96 53.46 1wnj s ALA 63 Cb 0.01 -1.01 -0.03 0.00 0.00 0.00 0.00 23.12 22.10 1wnj s ALA 63 CO -0.04 -0.30 0.60 0.12 0.00 0.00 0.00 175.76 176.15 1wnj s PHE 64 N 1.47 3.37 0.03 0.00 5.36 0.50 -0.35 117.98 128.36 1wnj s PHE 64 Ca -0.09 0.89 0.01 0.00 -0.96 0.00 0.00 56.93 56.77 1wnj s PHE 64 Cb -0.08 -2.77 -0.02 0.00 -0.34 0.00 0.00 43.02 39.81 1wnj s PHE 64 CO -0.14 -0.16 -0.04 0.08 -1.46 0.00 0.00 175.22 173.50 1wnj s VAL 65 N 1.86 0.22 -0.01 3.12 1.01 -0.95 -1.31 120.40 124.34 1wnj s VAL 65 Ca 0.28 -0.95 -0.01 0.00 0.00 0.00 0.00 61.98 61.30 1wnj s VAL 65 Cb -0.16 -0.35 -0.04 0.00 0.00 0.00 0.00 36.38 35.83 1wnj s VAL 65 CO 0.10 -0.47 0.11 -0.60 0.00 0.00 0.00 175.10 174.24 1wnj s ARG 66 N -1.48 3.16 0.04 2.72 3.52 -0.68 -1.65 118.95 124.57 1wnj s ARG 66 Ca -0.14 -0.44 0.02 0.00 -0.13 0.00 0.00 55.73 55.03 1wnj s ARG 66 Cb -0.10 -2.92 -0.02 0.00 -1.56 0.00 0.00 34.95 30.35 1wnj s ARG 66 CO -0.01 0.66 -0.07 0.12 -0.81 0.00 0.00 175.30 175.19 1wnj s PHE 67 N -1.22 0.62 -0.24 5.12 5.36 -0.17 -4.91 117.98 122.54 1wnj s PHE 67 Ca 0.24 -0.50 -0.14 0.00 -0.96 0.00 0.00 56.93 55.56 1wnj s PHE 67 Cb -0.12 -0.37 -0.04 0.00 -0.34 0.00 0.00 43.02 42.14 1wnj s PHE 67 CO 0.15 -0.10 0.34 0.99 -1.46 0.00 0.00 175.22 175.14 1wnj s THR 68 N -1.38 5.22 0.64 0.12 2.01 -1.26 -1.42 115.64 119.57 1wnj s THR 68 Ca -0.11 0.54 -0.02 0.00 0.31 0.00 0.00 61.69 62.42 1wnj s THR 68 Cb -0.10 -3.67 0.06 0.00 0.01 0.00 0.00 72.50 68.80 1wnj s THR 68 CO 0.00 0.23 0.91 -0.89 -0.69 0.00 0.00 174.62 174.18 1wnj s THR 69 N 1.59 2.43 -0.11 -0.82 2.01 -0.69 -4.89 115.64 115.15 1wnj s THR 69 Ca 0.15 -0.51 -0.29 0.00 0.31 0.00 0.00 61.69 61.35 1wnj s THR 69 Cb -0.15 -2.92 -0.07 0.00 0.01 0.00 0.00 72.50 69.37 1wnj s THR 69 CO 0.08 0.00 2.11 0.61 -0.69 0.00 0.00 174.62 176.73 1wnj n GLY 70 N -2.65 1.39 3.68 4.40 0.00 -1.26 -4.56 105.19 106.18 1wnj n GLY 70 Ca 0.09 0.80 -0.29 0.00 0.00 0.00 0.00 46.02 46.63 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 6.57 2.57 0.10 1.61 1.01 -1.26 -4.77 116.67 122.49 1wnj s ASP 71 Ca 0.96 1.15 0.00 0.00 0.71 0.00 0.00 52.55 55.37 1wnj s ASP 71 Cb -0.40 -1.81 -0.00 0.00 1.01 0.00 0.00 42.92 41.73 1wnj s ASP 71 CO 0.39 -3.16 0.13 0.00 0.21 0.00 0.00 175.17 172.73 1wnj n ALA 72 N -4.19 -0.03 0.00 5.23 0.00 -1.26 -4.99 120.51 115.27 1wnj n ALA 72 Ca 0.05 -0.49 0.00 0.00 0.00 0.00 0.00 53.44 53.00 1wnj n ALA 72 Cb 0.57 0.39 0.00 0.00 0.00 0.00 0.00 19.45 20.42 1wnj n ALA 72 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17 1wnj n MET 73 N -0.17 0.00 -3.72 0.00 2.81 -1.26 -3.93 117.12 110.85 1wnj n MET 73 Ca 0.01 0.07 -0.13 0.00 -1.81 0.00 0.00 57.70 55.83 1wnj n MET 73 Cb 0.17 -1.58 -0.14 0.00 -0.71 0.00 0.00 33.22 30.97 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 -0.10 0.93 7.83 0.01 -1.26 -5.16 113.70 114.18 1wnj s SER 74 Ca 0.00 0.48 -0.11 0.00 1.31 0.00 0.00 55.95 57.63 1wnj s SER 74 Cb 0.00 0.39 0.15 0.00 0.21 0.00 0.00 66.02 66.77 1wnj s SER 74 CO 0.00 -0.18 1.10 -0.54 0.41 0.00 0.00 173.24 174.04 1wnj s LYS 75 N 1.44 0.96 0.06 12.44 1.02 -1.25 -4.89 119.74 129.52 1wnj s LYS 75 Ca -0.07 1.19 0.02 0.00 0.02 0.00 0.00 55.97 57.13 1wnj s LYS 75 Cb -0.11 -1.75 -0.03 0.00 -0.52 0.00 0.00 37.83 35.42 1wnj s LYS 75 CO -0.08 -2.56 -0.07 1.03 -0.92 0.00 0.00 175.35 172.76 1wnj s ARG 76 N -4.73 0.64 0.08 1.68 0.52 -1.26 -4.89 118.95 110.99 1wnj s ARG 76 Ca 0.65 -0.99 -0.07 0.00 -0.52 0.00 0.00 55.73 54.80 1wnj s ARG 76 Cb -0.21 -0.23 -0.01 0.00 0.52 0.00 0.00 34.95 35.02 1wnj s ARG 76 CO 0.59 0.02 0.15 0.45 0.02 0.00 0.00 175.30 176.52 1wnj s SER 77 N -2.19 0.19 0.19 0.23 0.15 -1.26 -1.71 113.70 109.30 1wnj s SER 77 Ca -0.01 -0.71 -0.05 0.00 0.70 0.00 0.00 55.95 55.87 1wnj s SER 77 Cb -0.03 0.31 -0.03 0.00 -1.71 0.00 0.00 66.02 64.56 1wnj s SER 77 CO -0.02 -0.71 0.23 -0.54 1.20 0.00 0.00 173.24 173.40 1wnj s LYS 78 N -3.87 1.22 -0.02 5.44 1.02 -0.51 -4.73 119.74 118.28 1wnj s LYS 78 Ca 0.05 -1.41 0.07 0.00 0.02 0.00 0.00 55.97 54.70 1wnj s LYS 78 Cb 0.05 0.33 -0.02 0.00 -0.52 0.00 0.00 37.83 37.68 1wnj s LYS 78 CO -0.11 -0.43 -0.24 -0.06 -0.92 0.00 0.00 175.35 173.59 1wnj s PHE 79 N -4.07 2.15 -0.21 3.18 0.40 -1.26 -1.00 117.98 117.18 1wnj s PHE 79 Ca 0.28 -0.42 0.01 0.00 -0.60 0.00 0.00 56.93 56.20 1wnj s PHE 79 Cb 0.05 -1.39 0.04 0.00 0.51 0.00 0.00 43.02 42.23 1wnj s PHE 79 CO 0.07 -0.05 -0.10 0.00 0.70 0.00 0.00 175.22 175.84 1wnj s ALA 80 N -0.54 2.05 -0.38 5.36 0.00 -0.66 -3.05 121.76 124.54 1wnj s ALA 80 Ca 0.09 -1.26 -0.22 0.00 0.00 0.00 0.00 51.96 50.56 1wnj s ALA 80 Cb -0.09 -1.31 0.01 0.00 0.00 0.00 0.00 23.12 21.72 1wnj s ALA 80 CO -0.01 -0.87 0.72 -1.17 0.00 0.00 0.00 175.76 174.44 1wnj s LEU 81 N 1.37 4.22 0.09 0.00 1.98 -1.07 -2.24 118.68 123.03 1wnj s LEU 81 Ca -0.02 0.14 -0.20 0.00 -2.89 0.00 0.00 54.13 51.16 1wnj s LEU 81 Cb -0.17 -2.91 -0.07 0.00 0.66 0.00 0.00 46.19 43.70 1wnj s LEU 81 CO -0.08 -0.73 0.60 -0.63 -1.89 0.00 0.00 176.35 173.62 1wnj s ILE 82 N 2.99 4.69 -0.12 6.68 1.09 0.53 -0.33 121.20 136.74 1wnj s ILE 82 Ca 0.28 1.26 0.01 0.00 -1.10 0.00 0.00 60.65 61.10 1wnj s ILE 82 Cb -0.13 -3.92 0.02 0.00 -1.06 0.00 0.00 42.46 37.36 1wnj s ILE 82 CO 0.17 0.53 -0.13 -0.89 -0.10 0.00 0.00 174.94 174.52 1wnj s THR 83 N -1.14 1.42 -0.24 2.92 2.01 0.27 -0.44 115.64 120.43 1wnj s THR 83 Ca 0.31 -0.57 -0.10 0.00 0.31 0.00 0.00 61.69 61.64 1wnj s THR 83 Cb -0.20 -1.33 -0.05 0.00 0.01 0.00 0.00 72.50 70.94 1wnj s THR 83 CO 0.20 0.43 0.14 0.86 -0.69 0.00 0.00 174.62 175.55 1wnj s TRP 84 N 1.24 3.25 -0.42 4.92 -0.11 0.48 -0.87 118.94 127.42 1wnj s TRP 84 Ca -0.02 0.07 0.05 0.00 1.22 0.00 0.00 56.10 57.42 1wnj s TRP 84 Cb -0.14 -2.26 0.18 0.00 -1.50 0.00 0.00 33.47 29.76 1wnj s TRP 84 CO -0.05 -0.04 0.41 -0.89 -4.62 0.00 0.00 176.95 171.76 1wnj n ILE 85 N 4.45 -1.02 -1.56 5.86 5.41 0.25 -1.06 119.36 131.69 1wnj n ILE 85 Ca -0.15 -3.25 -0.38 0.00 1.00 0.00 0.00 62.75 59.97 1wnj n ILE 85 Cb 0.52 -1.39 0.05 0.00 -0.71 0.00 0.00 39.64 38.10 1wnj n ILE 85 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1wnj n GLY 86 N 2.62 -0.73 0.02 7.39 0.00 -1.26 -4.14 105.19 109.09 1wnj n GLY 86 Ca 0.27 -0.16 0.07 0.00 0.00 0.00 0.00 46.02 46.20 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 -0.73 0.03 0.07 1.61 2.13 -1.23 -3.26 120.64 119.26 1wnj n GLU 87 Ca 0.13 0.32 -0.18 0.00 0.66 0.00 0.00 57.16 58.10 1wnj n GLU 87 Cb 0.48 -1.56 -0.14 0.00 0.27 0.00 0.00 31.44 30.48 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 0.45 -2.43 4.31 4.21 -1.89 -3.45 115.58 116.77 1wnj h ASN 88 Ca 0.00 -0.59 -0.60 0.00 1.21 0.00 0.00 56.30 56.32 1wnj h ASN 88 Cb 0.22 -0.15 0.08 0.00 -1.12 0.00 0.00 38.32 37.35 1wnj h ASN 88 CO 0.00 1.49 0.56 0.55 -1.29 0.00 0.00 177.43 178.73 1wnj n VAL 89 N -3.49 0.78 -1.05 2.81 3.14 -1.14 -4.90 118.33 114.48 1wnj n VAL 89 Ca -0.16 -0.20 -0.33 0.00 -2.96 0.00 0.00 64.34 60.69 1wnj n VAL 89 Cb 1.05 -1.32 0.13 0.00 -1.06 0.00 0.00 33.84 32.64 1wnj n VAL 89 CO 0.00 0.00 0.00 -0.24 -6.46 0.00 0.00 176.83 170.13 1wnj n SER 90 N 2.29 0.57 0.13 6.55 2.88 -1.26 -4.74 113.62 120.03 1wnj n SER 90 Ca 0.13 0.55 0.08 0.00 -1.33 0.00 0.00 58.87 58.30 1wnj n SER 90 Cb 0.29 -1.46 0.41 0.00 -0.75 0.00 0.00 64.21 62.70 1wnj n SER 90 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wnj n GLY 91 N 0.67 -0.72 0.21 0.46 0.00 -1.26 -1.51 105.19 103.05 1wnj n GLY 91 Ca 0.13 0.14 -0.07 0.00 0.00 0.00 0.00 46.02 46.21 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 -0.40 -0.86 0.99 5.85 -1.98 -1.15 115.31 117.76 1wnj h LEU 92 Ca 0.00 0.01 -0.11 0.00 0.84 0.00 0.00 57.88 58.62 1wnj h LEU 92 Cb 0.16 0.10 -0.01 0.00 0.37 0.00 0.00 40.66 41.29 1wnj h LEU 92 CO 0.00 -0.03 -0.35 1.56 -0.34 0.00 0.00 178.44 179.28 1wnj h GLN 93 N -1.00 0.42 -0.72 1.25 7.50 -1.81 -0.37 115.11 120.38 1wnj h GLN 93 Ca -0.05 -0.19 0.00 0.00 0.50 0.00 0.00 58.65 58.91 1wnj h GLN 93 Cb 0.37 -0.01 -0.04 0.00 0.05 0.00 0.00 27.48 27.85 1wnj h GLN 93 CO 0.08 0.72 0.46 -0.09 -1.50 0.00 0.00 178.83 178.51 1wnj h ARG 94 N 0.36 0.97 -0.43 1.46 2.43 -1.39 -1.85 114.38 115.93 1wnj h ARG 94 Ca 0.04 -0.07 -0.07 0.00 -0.81 0.00 0.00 59.98 59.07 1wnj h ARG 94 Cb 0.79 -0.21 -0.02 0.00 -0.42 0.00 0.00 29.97 30.11 1wnj h ARG 94 CO 0.06 0.66 -0.03 0.00 -1.51 0.00 0.00 179.97 179.15 1wnj h ALA 95 N 1.25 1.14 -0.91 2.80 0.00 -0.56 -2.61 119.26 120.36 1wnj h ALA 95 Ca 0.26 -0.26 0.10 0.00 0.00 0.00 0.00 54.91 55.01 1wnj h ALA 95 Cb -0.08 -0.18 -0.07 0.00 0.00 0.00 0.00 17.79 17.47 1wnj h ALA 95 CO -0.05 0.55 0.59 0.87 0.00 0.00 0.00 179.25 181.20 1wnj h LYS 96 N 0.66 0.88 -0.77 0.00 1.57 -0.26 -0.64 116.57 118.02 1wnj h LYS 96 Ca 0.13 -0.05 0.15 0.00 -1.87 0.00 0.00 60.65 59.00 1wnj h LYS 96 Cb 0.46 -0.20 -0.05 0.00 0.08 0.00 0.00 32.23 32.52 1wnj h LYS 96 CO 0.02 0.58 0.51 1.15 -0.57 0.00 0.00 179.45 181.15 1wnj h THR 97 N 0.91 0.80 0.00 -0.16 2.02 -1.05 0.16 112.91 115.59 1wnj h THR 97 Ca 0.43 -0.15 -0.03 0.00 0.77 0.00 0.00 66.41 67.43 1wnj h THR 97 Cb 0.41 0.32 -0.00 0.00 -1.74 0.00 0.00 68.15 67.14 1wnj h THR 97 CO -0.19 0.08 -0.14 1.23 0.37 0.00 0.00 175.52 176.88 1wnj h GLY 98 N 0.44 0.00 0.09 2.16 0.00 -1.20 -0.49 103.07 104.08 1wnj h GLY 98 Ca 0.38 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.71 1wnj h GLY 98 CO -0.13 0.00 -1.28 2.41 0.00 0.00 0.00 176.54 177.54 1wnj n THR 99 N -3.76 0.02 -0.04 4.70 -1.04 0.32 -4.51 114.28 109.96 1wnj n THR 99 Ca -0.02 -0.17 0.02 0.00 -2.04 0.00 0.00 64.05 61.84 1wnj n THR 99 Cb 0.24 0.61 -0.14 0.00 -1.82 0.00 0.00 70.33 69.22 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 -1.77 0.85 -0.38 8.00 8.00 0.20 -4.45 116.55 127.01 1wnj n ASP 100 Ca 0.01 0.00 -0.01 0.00 0.71 0.00 0.00 54.79 55.50 1wnj n ASP 100 Cb 0.41 1.45 0.12 0.00 -0.02 0.00 0.00 41.12 43.08 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 1.31 -0.10 -1.24 1.57 -1.34 -0.43 116.57 116.34 1wnj h LYS 101 Ca -0.19 -0.08 -0.03 0.00 -1.87 0.00 0.00 60.65 58.49 1wnj h LYS 101 Cb 1.33 -0.29 -0.01 0.00 0.08 0.00 0.00 32.23 33.33 1wnj h LYS 101 CO 0.01 0.86 -0.06 0.00 -0.57 0.00 0.00 179.45 179.69 1wnj h THR 102 N 1.35 1.11 0.60 -0.16 1.03 -1.85 -0.22 112.91 114.77 1wnj h THR 102 Ca 0.38 -0.48 -0.03 0.00 -0.01 0.00 0.00 66.41 66.27 1wnj h THR 102 Cb -0.13 1.11 0.01 0.00 -1.07 0.00 0.00 68.15 68.07 1wnj h THR 102 CO -0.09 0.15 -0.29 -0.07 -0.01 0.00 0.00 175.52 175.21 1wnj h LEU 103 N 0.15 -0.68 -1.86 0.00 3.38 -1.29 0.34 115.31 115.35 1wnj h LEU 103 Ca 0.03 0.02 -0.01 0.00 0.09 0.00 0.00 57.88 58.02 1wnj h LEU 103 Cb 0.22 0.18 -0.00 0.00 0.09 0.00 0.00 40.66 41.14 1wnj h LEU 103 CO 0.01 -0.44 -0.03 1.62 0.09 0.00 0.00 178.44 179.69 1wnj h VAL 104 N -0.90 1.05 -0.65 1.22 3.04 -1.53 -1.53 116.25 116.95 1wnj h VAL 104 Ca -0.08 -0.20 -0.02 0.00 -1.01 0.00 0.00 66.70 65.39 1wnj h VAL 104 Cb 0.61 1.06 -0.03 0.00 -2.01 0.00 0.00 31.29 30.92 1wnj h VAL 104 CO 0.13 0.06 0.31 0.50 -1.01 0.00 0.00 177.57 177.57 1wnj h LYS 105 N 0.05 0.91 0.00 4.17 3.64 -0.63 0.10 116.57 124.82 1wnj h LYS 105 Ca 0.01 -0.12 -0.00 0.00 -1.27 0.00 0.00 60.65 59.27 1wnj h LYS 105 Cb 0.09 -0.17 -0.00 0.00 -0.41 0.00 0.00 32.23 31.74 1wnj h LYS 105 CO 0.00 0.71 -0.02 0.93 -2.27 0.00 0.00 179.45 178.80 1wnj h GLU 106 N 0.91 0.00 0.00 1.90 4.39 0.14 0.01 114.58 121.93 1wnj h GLU 106 Ca 0.22 0.00 -0.11 0.00 0.34 0.00 0.00 59.36 59.81 1wnj h GLU 106 Cb 0.09 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 28.73 1wnj h GLU 106 CO -0.03 0.02 -0.71 0.28 -1.16 0.00 0.00 179.01 177.41 1wnj h VAL 107 N 0.00 0.83 0.00 3.13 2.07 -1.28 -3.39 116.25 117.61 1wnj h VAL 107 Ca -0.00 -1.86 0.00 0.00 0.82 0.00 0.00 66.70 65.66 1wnj h VAL 107 Cb 0.05 1.80 0.00 0.00 -1.52 0.00 0.00 31.29 31.62 1wnj h VAL 107 CO 0.00 0.28 0.00 0.52 0.02 0.00 0.00 177.57 178.39 1wnj n VAL 108 N -4.54 0.46 0.15 2.57 0.31 0.25 -4.53 118.33 112.99 1wnj n VAL 108 Ca -0.19 0.00 0.18 0.00 -0.01 0.00 0.00 64.34 64.32 1wnj n VAL 108 Cb 0.49 -0.68 0.78 0.00 -0.91 0.00 0.00 33.84 33.52 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 0.41 0.00 -4.35 5.55 4.20 -1.21 -3.20 115.11 116.51 1wnj h GLN 109 Ca 0.00 0.00 -0.75 0.00 0.06 0.00 0.00 58.65 57.96 1wnj h GLN 109 Cb 0.60 0.00 -0.22 0.00 0.30 0.00 0.00 27.48 28.16 1wnj h GLN 109 CO 0.00 0.00 0.39 1.21 -0.67 0.00 0.00 178.83 179.76 1wnj s ASN 110 N -5.67 6.68 0.35 1.46 3.84 -1.26 -4.96 114.94 115.39 1wnj s ASN 110 Ca -0.05 -2.37 -0.15 0.00 0.21 0.00 0.00 52.86 50.51 1wnj s ASN 110 Cb 0.16 -2.29 0.04 0.00 -0.55 0.00 0.00 41.25 38.61 1wnj s ASN 110 CO 0.57 -0.80 0.72 0.72 -2.79 0.00 0.00 177.10 175.52 1wnj s PHE 111 N 1.30 0.20 -0.03 0.43 -0.71 -1.21 -4.98 117.98 112.98 1wnj s PHE 111 Ca 0.23 -0.77 -0.04 0.00 -1.04 0.00 0.00 56.93 55.31 1wnj s PHE 111 Cb -0.09 0.66 -0.01 0.00 -1.21 0.00 0.00 43.02 42.37 1wnj s PHE 111 CO -0.08 -1.43 -0.08 0.00 -1.34 0.00 0.00 175.22 172.29 1wnj n ALA 112 N -0.52 1.16 -2.68 1.99 0.00 -1.17 -4.89 120.51 114.40 1wnj n ALA 112 Ca -0.06 -0.31 -0.10 0.00 0.00 0.00 0.00 53.44 52.97 1wnj n ALA 112 Cb 0.60 0.03 -0.08 0.00 0.00 0.00 0.00 19.45 20.01 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 -1.57 1.32 0.58 0.00 1.02 -1.20 -5.04 119.74 114.84 1wnj s LYS 113 Ca -0.07 -1.39 0.07 0.00 0.02 0.00 0.00 55.97 54.61 1wnj s LYS 113 Cb 0.01 0.37 0.07 0.00 -0.52 0.00 0.00 37.83 37.76 1wnj s LYS 113 CO 0.10 -0.49 0.60 -1.83 -0.92 0.00 0.00 175.35 172.82 1wnj s GLU 114 N -4.06 2.24 -0.12 1.68 1.03 -1.26 -2.59 118.70 115.61 1wnj s GLU 114 Ca 0.28 -1.90 -0.12 0.00 0.03 0.00 0.00 54.97 53.26 1wnj s GLU 114 Cb 0.03 -2.34 0.03 0.00 -0.80 0.00 0.00 34.13 31.06 1wnj s GLU 114 CO 0.08 -0.80 0.33 0.12 -1.33 0.00 0.00 175.26 173.66 1wnj s PHE 115 N -2.76 -0.35 -0.18 4.83 2.19 0.56 -4.77 117.98 117.49 1wnj s PHE 115 Ca 0.46 0.85 -0.02 0.00 0.33 0.00 0.00 56.93 58.56 1wnj s PHE 115 Cb -0.04 0.12 -0.01 0.00 -1.31 0.00 0.00 43.02 41.79 1wnj s PHE 115 CO 0.29 -0.19 -0.11 0.08 1.83 0.00 0.00 175.22 177.13 1wnj s VAL 116 N 0.08 3.00 -0.02 3.12 1.01 -1.26 -0.56 120.40 125.77 1wnj s VAL 116 Ca -0.01 -0.64 0.05 0.00 0.00 0.00 0.00 61.98 61.38 1wnj s VAL 116 Cb -0.03 -2.31 -0.01 0.00 0.00 0.00 0.00 36.38 34.03 1wnj s VAL 116 CO 0.01 0.48 -0.18 -0.63 0.00 0.00 0.00 175.10 174.78 1wnj s ILE 117 N 1.02 1.43 0.00 2.22 1.09 -0.05 -4.97 121.20 121.95 1wnj s ILE 117 Ca -0.01 -0.76 0.00 0.00 -1.10 0.00 0.00 60.65 58.79 1wnj s ILE 117 Cb -0.15 -1.21 0.00 0.00 -1.06 0.00 0.00 42.46 40.05 1wnj s ILE 117 CO -0.02 0.41 0.30 -1.54 -0.10 0.00 0.00 174.94 173.99 1wnj n SER 118 N 2.81 0.50 -3.88 3.58 3.41 -1.26 -0.58 113.62 118.20 1wnj n SER 118 Ca -0.16 -1.08 -0.16 0.00 -0.26 0.00 0.00 58.87 57.21 1wnj n SER 118 Cb 0.53 0.00 -0.15 0.00 -0.26 0.00 0.00 64.21 64.33 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 -0.08 0.48 0.36 4.04 -1.08 -1.26 -3.48 116.67 115.66 1wnj s ASP 119 Ca 0.00 -0.06 0.15 0.00 -0.52 0.00 0.00 52.55 52.12 1wnj s ASP 119 Cb 0.00 -0.17 0.70 0.00 -1.46 0.00 0.00 42.92 41.98 1wnj s ASP 119 CO 0.00 -0.03 1.78 -0.09 0.52 0.00 0.00 175.17 177.35 1wnj h ARG 120 N 6.73 0.00 -0.16 4.34 2.43 -1.97 -0.90 114.38 124.85 1wnj h ARG 120 Ca -0.36 0.00 -0.08 0.00 -0.81 0.00 0.00 59.98 58.73 1wnj h ARG 120 Cb 1.16 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 30.71 1wnj h ARG 120 CO 0.49 0.40 -0.21 0.87 -1.51 0.00 0.00 179.97 180.01 1wnj h LYS 121 N 0.00 0.43 -0.65 0.20 1.57 -1.97 -3.25 116.57 112.89 1wnj h LYS 121 Ca -0.00 -0.24 0.03 0.00 -1.87 0.00 0.00 60.65 58.57 1wnj h LYS 121 Cb 0.77 0.02 -0.04 0.00 0.08 0.00 0.00 32.23 33.05 1wnj h LYS 121 CO 0.05 0.82 0.40 1.49 -0.57 0.00 0.00 179.45 181.64 1wnj h GLU 122 N 0.06 0.75 -0.60 3.15 4.57 -1.90 -3.03 114.58 117.58 1wnj h GLU 122 Ca 0.02 -0.05 0.17 0.00 -1.18 0.00 0.00 59.36 58.33 1wnj h GLU 122 Cb 0.77 -0.17 -0.02 0.00 -0.16 0.00 0.00 28.75 29.17 1wnj h GLU 122 CO 0.05 0.50 0.93 1.25 -1.18 0.00 0.00 179.01 180.56 1wnj h LEU 123 N 0.78 0.00 -9.62 1.64 7.12 -1.21 -3.39 115.31 110.62 1wnj h LEU 123 Ca 0.27 0.00 -0.56 0.00 0.13 0.00 0.00 57.88 57.72 1wnj h LEU 123 Cb 0.05 0.00 0.19 0.00 -0.53 0.00 0.00 40.66 40.37 1wnj h LEU 123 CO -0.12 0.00 -0.52 -0.62 -0.13 0.00 0.00 178.44 177.05 1wnj n GLU 124 N -3.15 0.18 0.19 1.25 -0.58 -1.15 -4.87 120.64 112.50 1wnj n GLU 124 Ca 0.13 0.10 0.13 0.00 -0.42 0.00 0.00 57.16 57.10 1wnj n GLU 124 Cb 1.12 -1.76 0.68 0.00 -0.57 0.00 0.00 31.44 30.91 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 -0.58 0.00 0.08 3.49 4.39 -1.93 -3.10 114.58 116.93 1wnj h GLU 125 Ca -0.45 0.00 0.01 0.00 0.34 0.00 0.00 59.36 59.26 1wnj h GLU 125 Cb 1.34 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.97 1wnj h GLU 125 CO 0.40 0.00 -0.27 0.22 -1.16 0.00 0.00 179.01 178.20 1wnj h ASP 126 N 0.00 -0.80 1.13 1.42 3.58 -1.89 0.10 116.42 119.96 1wnj h ASP 126 Ca 0.00 0.08 -0.12 0.00 0.42 0.00 0.00 57.03 57.42 1wnj h ASP 126 Cb 0.04 0.29 -0.02 0.00 1.72 0.00 0.00 39.33 41.37 1wnj h ASP 126 CO 0.00 -0.29 -0.56 2.19 -2.88 0.00 0.00 179.24 177.70 1wnj h PHE 127 N -0.40 0.00 -0.68 0.28 -0.00 -1.74 -3.14 116.94 111.26 1wnj h PHE 127 Ca -0.01 0.00 -0.05 0.00 -0.00 0.00 0.00 57.97 57.92 1wnj h PHE 127 Cb 0.39 0.00 -0.03 0.00 -0.00 0.00 0.00 35.95 36.31 1wnj h PHE 127 CO -0.36 0.56 0.24 0.82 -0.00 0.00 0.00 178.31 179.57 1wnj h ILE 128 N 0.00 1.25 0.27 0.88 2.04 -1.49 0.24 117.51 120.70 1wnj h ILE 128 Ca -0.01 -0.83 -0.01 0.00 1.00 0.00 0.00 64.86 65.01 1wnj h ILE 128 Cb 1.27 0.51 0.00 0.00 -0.74 0.00 0.00 36.82 37.87 1wnj h ILE 128 CO 0.07 0.32 -0.13 0.11 0.00 0.00 0.00 178.15 178.53 1wnj h LYS 129 N 0.98 -0.35 -0.32 2.37 1.57 -0.74 0.17 116.57 120.24 1wnj h LYS 129 Ca 0.22 0.02 -0.07 0.00 -1.87 0.00 0.00 60.65 58.96 1wnj h LYS 129 Cb 0.26 0.08 -0.02 0.00 0.08 0.00 0.00 32.23 32.64 1wnj h LYS 129 CO -0.01 -0.16 -0.08 1.03 -0.57 0.00 0.00 179.45 179.66 1wnj h SER 130 N -0.47 0.51 -0.12 0.86 0.87 -1.52 -1.07 113.55 112.61 1wnj h SER 130 Ca -0.04 -0.12 -0.12 0.00 -1.23 0.00 0.00 61.79 60.29 1wnj h SER 130 Cb 0.35 -0.13 0.00 0.00 -0.44 0.00 0.00 62.40 62.18 1wnj h SER 130 CO 0.06 0.63 -0.39 -0.08 -0.53 0.00 0.00 176.83 176.53 1wnj h GLU 131 N 0.49 0.47 -0.09 2.24 4.57 -0.37 0.58 114.58 122.48 1wnj h GLU 131 Ca 0.10 -0.35 -0.02 0.00 -1.18 0.00 0.00 59.36 57.91 1wnj h GLU 131 Cb 0.44 0.06 -0.01 0.00 -0.16 0.00 0.00 28.75 29.09 1wnj h GLU 131 CO 0.02 0.97 -0.03 -0.07 -1.18 0.00 0.00 179.01 178.72 1wnj h LEU 132 N 0.06 0.12 0.15 1.64 3.38 -0.51 0.92 115.31 121.07 1wnj h LEU 132 Ca -0.01 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.94 1wnj h LEU 132 Cb 1.01 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.73 1wnj h LEU 132 CO 0.08 0.18 -0.07 0.11 0.09 0.00 0.00 178.44 178.83 1wnj h LYS 133 N 0.13 -0.19 -0.04 1.13 1.79 -0.94 -0.46 116.57 118.00 1wnj h LYS 133 Ca 0.03 0.01 0.03 0.00 -2.18 0.00 0.00 60.65 58.55 1wnj h LYS 133 Cb 0.15 0.04 -0.06 0.00 -1.58 0.00 0.00 32.23 30.78 1wnj h LYS 133 CO 0.01 0.21 -0.40 0.87 -1.08 0.00 0.00 179.45 179.06 1wnj h LYS 134 N -0.67 -0.51 0.00 3.15 1.57 -0.33 -0.05 116.57 119.73 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 0.49 0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.92 1wnj h LYS 134 CO 0.03 -0.34 0.00 0.00 -0.57 0.00 0.00 179.45 178.57 1wnj n ALA 135 N -2.87 2.34 -0.04 3.86 0.00 0.27 -4.00 120.51 120.06 1wnj n ALA 135 Ca -0.05 -0.03 -0.09 0.00 0.00 0.00 0.00 53.44 53.27 1wnj n ALA 135 Cb 0.36 -1.08 -0.03 0.00 0.00 0.00 0.00 19.45 18.70 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 0.36 -0.13 0.00 0.00 0.00 -0.18 -4.98 105.19 100.26 1wnj n GLY 136 Ca 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 46.02 46.01 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 2.54 2.08 3.75 -0.02 0.00 -0.31 -5.04 105.19 108.20 1wnj n GLY 137 Ca -0.17 -1.87 -0.34 0.00 0.00 0.00 0.00 46.02 43.65 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 -1.49 2.39 -0.46 4.61 0.00 -1.26 -4.70 121.76 120.85 1wnj s ALA 138 Ca 0.00 0.71 0.06 0.00 0.00 0.00 0.00 51.96 52.72 1wnj s ALA 138 Cb 0.00 -3.38 0.18 0.00 0.00 0.00 0.00 23.12 19.92 1wnj s ALA 138 CO 0.00 -1.39 0.54 1.21 0.00 0.00 0.00 175.76 176.12 1wnj s ASN 139 N -2.26 -0.11 -0.17 0.00 3.04 -1.26 -4.99 114.94 109.19 1wnj s ASN 139 Ca 0.70 -2.22 -0.05 0.00 0.04 0.00 0.00 52.86 51.34 1wnj s ASN 139 Cb -0.24 0.87 0.08 0.00 -1.54 0.00 0.00 41.25 40.42 1wnj s ASN 139 CO 0.40 -0.12 0.30 -0.31 -3.04 0.00 0.00 177.10 174.33 1wnj s TYR 140 N 0.63 -0.51 0.13 0.43 2.02 -1.26 -5.11 117.35 113.68 1wnj s TYR 140 Ca 0.30 0.88 0.06 0.00 -0.37 0.00 0.00 57.07 57.94 1wnj s TYR 140 Cb 0.00 -0.04 -0.04 0.00 -0.40 0.00 0.00 41.96 41.48 1wnj s TYR 140 CO -0.11 -0.48 -0.14 0.34 -1.57 0.00 0.00 175.55 173.59 1wnj s ASP 141 N 2.45 2.07 -0.28 2.29 -1.08 -1.26 -5.15 116.67 115.71 1wnj s ASP 141 Ca 0.04 -0.83 0.00 0.00 -0.52 0.00 0.00 52.55 51.25 1wnj s ASP 141 Cb -0.13 -0.08 0.15 0.00 -1.46 0.00 0.00 42.92 41.40 1wnj s ASP 141 CO -0.11 -0.14 0.38 0.00 0.52 0.00 0.00 175.17 175.82 1wnj s ALA 142 N -2.18 -1.06 -0.02 3.66 0.00 -1.26 -5.14 121.76 115.76 1wnj s ALA 142 Ca 0.10 0.31 -0.12 0.00 0.00 0.00 0.00 51.96 52.24 1wnj s ALA 142 Cb -0.05 -1.94 0.02 0.00 0.00 0.00 0.00 23.12 21.16 1wnj s ALA 142 CO 0.03 -1.62 0.26 -0.65 0.00 0.00 0.00 175.76 173.77 1wnj s GLN 143 N 2.51 0.59 0.00 0.00 -0.21 -1.26 -4.90 119.66 116.39 1wnj s GLN 143 Ca 0.10 -0.21 0.00 0.00 0.02 0.00 0.00 55.36 55.27 1wnj s GLN 143 Cb -0.13 0.26 0.00 0.00 1.00 0.00 0.00 33.01 34.13 1wnj s GLN 143 CO -0.27 -0.15 0.00 2.41 -2.12 0.00 0.00 175.29 175.16 1wnj n THR 144 N 1.45 0.00 -0.69 -0.19 -1.04 -1.26 -5.34 114.28 107.20 1wnj n THR 144 Ca -0.21 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.80 1wnj n THR 144 Cb 0.56 -0.76 0.00 0.00 -1.82 0.00 0.00 70.33 68.31 1wnj n THR 144 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81