#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 -4.03 -0.61 -0.00 -1.26 -4.78 119.36 108.67 1wnj n ILE 2 Ca 0.00 0.00 -0.09 0.00 -0.00 0.00 0.00 62.75 62.66 1wnj n ILE 2 Cb 0.00 -0.46 -0.08 0.00 -0.00 0.00 0.00 39.64 39.09 1wnj n ILE 2 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.55 176.55 1wnj s ARG 3 N 0.00 0.97 0.20 0.38 1.70 -1.26 -4.83 118.95 116.12 1wnj s ARG 3 Ca 0.00 -1.26 -0.18 0.00 -0.47 0.00 0.00 55.73 53.83 1wnj s ARG 3 Cb 0.00 0.30 0.03 0.00 -0.57 0.00 0.00 34.95 34.71 1wnj s ARG 3 CO 0.00 -0.31 0.54 1.41 -1.08 0.00 0.00 175.30 175.86 1wnj s MET 4 N -3.98 1.41 -1.19 3.89 1.75 -1.26 -5.05 119.30 114.87 1wnj s MET 4 Ca 0.17 -0.87 -0.08 0.00 -1.25 0.00 0.00 55.69 53.67 1wnj s MET 4 Cb 0.06 0.53 -0.09 0.00 2.84 0.00 0.00 34.83 38.17 1wnj s MET 4 CO -0.02 -0.61 2.62 0.00 -0.65 0.00 0.00 175.02 176.36 1wnj n ALA 5 N -0.35 6.19 -2.30 4.11 0.00 -1.26 -4.78 120.51 122.12 1wnj n ALA 5 Ca -0.10 -2.70 -0.16 0.00 0.00 0.00 0.00 53.44 50.48 1wnj n ALA 5 Cb 0.62 -3.12 -0.10 0.00 0.00 0.00 0.00 19.45 16.85 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 2.61 0.56 0.25 0.00 2.01 -1.26 -5.15 115.64 114.67 1wnj s THR 6 Ca 0.56 -2.00 0.02 0.00 0.31 0.00 0.00 61.69 60.58 1wnj s THR 6 Cb 0.15 -2.52 -0.04 0.00 0.01 0.00 0.00 72.50 70.10 1wnj s THR 6 CO -0.04 -0.10 0.16 -0.75 -0.69 0.00 0.00 174.62 173.19 1wnj s LYS 7 N -4.01 1.40 0.11 4.92 2.20 -1.22 -5.10 119.74 118.03 1wnj s LYS 7 Ca 0.35 -1.77 0.09 0.00 -0.36 0.00 0.00 55.97 54.28 1wnj s LYS 7 Cb 0.07 0.14 -0.04 0.00 -1.51 0.00 0.00 37.83 36.50 1wnj s LYS 7 CO 0.12 -0.44 -0.24 0.96 -0.36 0.00 0.00 175.35 175.39 1wnj s ILE 8 N -3.87 1.95 -1.13 5.43 -0.00 -1.26 -3.57 121.20 118.74 1wnj s ILE 8 Ca 0.39 -1.61 -0.19 0.00 -0.00 0.00 0.00 60.65 59.24 1wnj s ILE 8 Cb 0.06 -1.74 0.09 0.00 -0.00 0.00 0.00 42.46 40.87 1wnj s ILE 8 CO 0.16 0.03 1.49 -0.62 -0.00 0.00 0.00 174.94 176.00 1wnj s ASP 9 N -1.91 6.73 0.58 4.36 -1.08 -1.15 -4.82 116.67 119.38 1wnj s ASP 9 Ca 0.10 -2.14 0.32 0.00 -0.52 0.00 0.00 52.55 50.30 1wnj s ASP 9 Cb -0.10 -2.52 1.77 0.00 -1.46 0.00 0.00 42.92 40.62 1wnj s ASP 9 CO 0.05 -1.19 2.19 0.07 0.52 0.00 0.00 175.17 176.81 1wnj h LYS 10 N 8.45 0.00 0.03 4.34 2.10 -1.97 0.46 116.57 129.99 1wnj h LYS 10 Ca 0.30 0.00 -0.00 0.00 -2.00 0.00 0.00 60.65 58.94 1wnj h LYS 10 Cb 0.94 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.27 1wnj h LYS 10 CO 1.35 0.05 -0.02 0.93 -2.00 0.00 0.00 179.45 179.77 1wnj h GLU 11 N 0.00 -0.04 -0.42 0.07 5.08 -1.98 -2.63 114.58 114.66 1wnj h GLU 11 Ca -0.00 0.00 -0.05 0.00 -1.00 0.00 0.00 59.36 58.31 1wnj h GLU 11 Cb 0.16 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.40 1wnj h GLU 11 CO 0.01 0.21 0.03 0.00 -1.00 0.00 0.00 179.01 178.26 1wnj h ALA 12 N -0.75 1.28 0.07 3.43 0.00 -1.93 -1.58 119.26 119.77 1wnj h ALA 12 Ca -0.00 -0.21 -0.25 0.00 0.00 0.00 0.00 54.91 54.44 1wnj h ALA 12 Cb 0.27 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 1wnj h ALA 12 CO 0.01 0.49 -1.14 0.00 0.00 0.00 0.00 179.25 178.61 1wnj h ARG 14 N 0.04 0.00 0.38 0.00 2.43 -1.06 -2.49 114.38 113.69 1wnj h ARG 14 Ca -0.08 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.08 1wnj h ARG 14 Cb 1.88 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 31.42 1wnj h ARG 14 CO 0.17 0.23 -0.39 0.00 -1.51 0.00 0.00 179.97 178.47 1wnj h ALA 15 N 1.77 -1.06 -0.44 2.80 0.00 -1.25 0.13 119.26 121.21 1wnj h ALA 15 Ca -0.00 -0.15 0.07 0.00 0.00 0.00 0.00 54.91 54.83 1wnj h ALA 15 Cb 0.52 0.63 -0.06 0.00 0.00 0.00 0.00 17.79 18.88 1wnj h ALA 15 CO 0.03 -1.08 0.10 0.00 0.00 0.00 0.00 179.25 178.30 1wnj h ALA 16 N -1.10 0.49 -0.58 0.00 0.00 -1.62 -0.43 119.26 116.01 1wnj h ALA 16 Ca -0.05 0.08 0.11 0.00 0.00 0.00 0.00 54.91 55.05 1wnj h ALA 16 Cb 0.67 0.10 -0.08 0.00 0.00 0.00 0.00 17.79 18.47 1wnj h ALA 16 CO -0.05 -0.30 0.12 -0.92 0.00 0.00 0.00 179.25 178.10 1wnj h TYR 17 N 0.24 0.19 -0.68 0.00 3.20 -1.33 -1.33 116.97 117.28 1wnj h TYR 17 Ca 0.21 0.03 -0.06 0.00 3.14 0.00 0.00 58.73 62.06 1wnj h TYR 17 Cb 0.26 0.00 -0.03 0.00 1.54 0.00 0.00 36.73 38.50 1wnj h TYR 17 CO -0.20 -0.03 0.18 -0.97 -1.64 0.00 0.00 178.16 175.51 1wnj h ASN 18 N 0.26 1.01 0.86 -2.11 -1.24 0.89 0.50 115.58 115.75 1wnj h ASN 18 Ca 0.30 -0.23 -0.04 0.00 0.71 0.00 0.00 56.30 57.04 1wnj h ASN 18 Cb 0.44 -0.27 0.01 0.00 0.73 0.00 0.00 38.32 39.23 1wnj h ASN 18 CO -0.39 0.97 -0.41 -0.07 -1.29 0.00 0.00 177.43 176.24 1wnj h LEU 19 N 1.00 -0.98 -1.71 0.34 4.07 -0.95 -2.36 115.31 114.73 1wnj h LEU 19 Ca 0.21 0.03 0.05 0.00 0.08 0.00 0.00 57.88 58.26 1wnj h LEU 19 Cb 0.35 0.25 -0.02 0.00 1.08 0.00 0.00 40.66 42.32 1wnj h LEU 19 CO -0.00 -0.69 0.29 0.58 -1.08 0.00 0.00 178.44 177.54 1wnj h VAL 20 N -1.17 0.98 0.00 1.22 2.07 -1.13 0.13 116.25 118.34 1wnj h VAL 20 Ca -0.12 -0.13 -0.07 0.00 0.82 0.00 0.00 66.70 67.20 1wnj h VAL 20 Cb 0.89 0.58 -0.01 0.00 -1.52 0.00 0.00 31.29 31.22 1wnj h VAL 20 CO 0.19 0.07 -0.34 -0.09 0.02 0.00 0.00 177.57 177.42 1wnj h ARG 21 N 0.37 0.00 -6.38 1.57 2.43 -0.87 -3.44 114.38 108.07 1wnj h ARG 21 Ca 0.18 0.00 -0.54 0.00 -0.81 0.00 0.00 59.98 58.81 1wnj h ARG 21 Cb 0.27 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.80 1wnj h ARG 21 CO -0.04 0.34 0.60 0.34 -1.51 0.00 0.00 179.97 179.70 1wnj s ASP 22 N -6.46 7.12 0.52 -3.80 2.15 0.45 -4.92 116.67 111.73 1wnj s ASP 22 Ca -0.01 1.84 0.20 0.00 0.43 0.00 0.00 52.55 55.01 1wnj s ASP 22 Cb 0.12 -2.57 1.37 0.00 -0.30 0.00 0.00 42.92 41.54 1wnj s ASP 22 CO 0.68 -0.49 2.13 0.44 -0.17 0.00 0.00 175.17 177.76 1wnj h ASP 23 N 7.13 0.00 0.00 -0.34 5.19 -1.84 -1.90 116.42 124.66 1wnj h ASP 23 Ca -0.37 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.04 1wnj h ASP 23 Cb 1.18 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.69 1wnj h ASP 23 CO 0.84 0.06 0.00 0.61 -3.12 0.00 0.00 179.24 177.62 1wnj n GLY 24 N -1.27 -0.99 3.68 2.75 0.00 -1.26 -4.77 105.19 103.33 1wnj n GLY 24 Ca -0.03 -0.17 -0.41 0.00 0.00 0.00 0.00 46.02 45.41 1wnj n GLY 24 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1wnj s SER 25 N -1.86 6.90 0.26 1.61 0.15 -0.72 -4.94 113.70 115.09 1wnj s SER 25 Ca 0.41 1.10 0.04 0.00 0.70 0.00 0.00 55.95 58.20 1wnj s SER 25 Cb 0.19 -2.42 0.32 0.00 -1.71 0.00 0.00 66.02 62.40 1wnj s SER 25 CO 0.32 -0.31 1.62 0.00 1.20 0.00 0.00 173.24 176.06 1wnj h ALA 26 N 7.25 0.95 -2.63 5.45 0.00 -1.89 -3.43 119.26 124.97 1wnj h ALA 26 Ca -0.32 -0.48 -0.53 0.00 0.00 0.00 0.00 54.91 53.59 1wnj h ALA 26 Cb 1.15 -0.09 0.04 0.00 0.00 0.00 0.00 17.79 18.89 1wnj h ALA 26 CO 0.80 0.66 0.85 0.08 0.00 0.00 0.00 179.25 181.64 1wnj s VAL 27 N -3.98 2.66 -0.03 0.00 1.01 -1.26 -4.49 120.40 114.31 1wnj s VAL 27 Ca -0.05 0.49 0.06 0.00 0.00 0.00 0.00 61.98 62.48 1wnj s VAL 27 Cb 0.13 -3.31 -0.09 0.00 0.00 0.00 0.00 36.38 33.10 1wnj s VAL 27 CO 0.79 0.05 0.10 2.30 0.00 0.00 0.00 175.10 178.33 1wnj n ILE 28 N 3.64 0.15 -4.25 2.22 -6.64 -0.29 -4.55 119.36 109.64 1wnj n ILE 28 Ca 0.12 -0.18 -0.18 0.00 -1.77 0.00 0.00 62.75 60.74 1wnj n ILE 28 Cb 0.39 -0.08 -0.13 0.00 -1.44 0.00 0.00 39.64 38.38 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 -2.33 1.06 0.02 4.28 1.48 -0.78 -1.30 118.94 121.37 1wnj s TRP 29 Ca -0.03 -0.38 -0.02 0.00 -1.06 0.00 0.00 56.10 54.61 1wnj s TRP 29 Cb 0.03 -0.63 -0.01 0.00 -1.16 0.00 0.00 33.47 31.70 1wnj s TRP 29 CO 0.26 0.01 0.02 0.08 -4.06 0.00 0.00 176.95 173.26 1wnj s VAL 30 N -0.97 0.10 0.28 -0.66 1.01 -0.28 -1.33 120.40 118.55 1wnj s VAL 30 Ca -0.01 -0.86 0.07 0.00 0.00 0.00 0.00 61.98 61.17 1wnj s VAL 30 Cb -0.08 -0.34 -0.03 0.00 0.00 0.00 0.00 36.38 35.93 1wnj s VAL 30 CO 0.01 -0.48 0.30 0.42 0.00 0.00 0.00 175.10 175.35 1wnj s THR 31 N -1.50 4.42 -0.02 3.92 -4.23 0.47 -0.45 115.64 118.24 1wnj s THR 31 Ca -0.15 -1.24 0.03 0.00 -1.18 0.00 0.00 61.69 59.16 1wnj s THR 31 Cb -0.09 -3.48 -0.00 0.00 1.34 0.00 0.00 72.50 70.27 1wnj s THR 31 CO -0.00 -0.28 -0.11 -0.36 -0.54 0.00 0.00 174.62 173.32 1wnj s PHE 32 N -2.13 1.10 0.44 3.99 0.08 0.19 -0.58 117.98 121.07 1wnj s PHE 32 Ca 0.36 -0.25 0.03 0.00 0.12 0.00 0.00 56.93 57.20 1wnj s PHE 32 Cb -0.08 -0.74 -0.03 0.00 -0.57 0.00 0.00 43.02 41.61 1wnj s PHE 32 CO 0.27 -0.06 0.07 0.15 -0.10 0.00 0.00 175.22 175.55 1wnj s LYS 33 N -0.07 2.01 -0.05 0.44 1.02 0.25 -2.76 119.74 120.58 1wnj s LYS 33 Ca 0.01 -2.24 0.06 0.00 0.02 0.00 0.00 55.97 53.82 1wnj s LYS 33 Cb -0.07 -1.03 -0.02 0.00 -0.52 0.00 0.00 37.83 36.20 1wnj s LYS 33 CO 0.00 -0.39 -0.23 0.71 -0.92 0.00 0.00 175.35 174.53 1wnj s TYR 34 N -3.07 2.48 -0.07 3.18 1.51 -1.26 -0.55 117.35 119.58 1wnj s TYR 34 Ca 0.19 -0.53 -0.00 0.00 -1.01 0.00 0.00 57.07 55.72 1wnj s TYR 34 Cb 0.03 -1.59 0.02 0.00 -0.11 0.00 0.00 41.96 40.32 1wnj s TYR 34 CO 0.11 -0.09 -0.03 0.34 -1.11 0.00 0.00 175.55 174.77 1wnj s ASP 35 N -0.37 1.45 0.00 2.29 2.15 -0.13 -4.90 116.67 117.16 1wnj s ASP 35 Ca 0.03 -0.14 0.00 0.00 0.43 0.00 0.00 52.55 52.87 1wnj s ASP 35 Cb -0.12 -0.52 0.00 0.00 -0.30 0.00 0.00 42.92 41.98 1wnj s ASP 35 CO 0.02 -0.12 0.00 0.61 -0.17 0.00 0.00 175.17 175.50 1wnj n GLY 36 N 4.67 0.28 0.00 2.66 0.00 -1.26 -1.14 105.19 110.41 1wnj n GLY 36 Ca -0.15 0.73 0.00 0.00 0.00 0.00 0.00 46.02 46.61 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 1.07 0.55 -3.71 1.61 3.41 -1.26 -5.12 113.62 110.16 1wnj n SER 37 Ca 0.00 -1.28 -0.11 0.00 -0.26 0.00 0.00 58.87 57.22 1wnj n SER 37 Cb 0.00 -0.00 -0.05 0.00 -0.26 0.00 0.00 64.21 63.90 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 -0.28 0.00 0.16 6.66 -1.32 -0.29 -3.44 115.64 117.13 1wnj s THR 38 Ca 0.00 -1.51 -0.25 0.00 -1.21 0.00 0.00 61.69 58.72 1wnj s THR 38 Cb 0.00 -2.41 -0.08 0.00 -1.51 0.00 0.00 72.50 68.50 1wnj s THR 38 CO 0.00 0.00 0.77 -0.63 -2.21 0.00 0.00 174.62 172.55 1wnj s ILE 39 N -3.62 4.38 0.16 5.08 -1.09 -1.23 -0.95 121.20 123.92 1wnj s ILE 39 Ca 0.26 1.69 0.05 0.00 -2.23 0.00 0.00 60.65 60.42 1wnj s ILE 39 Cb -0.00 -4.13 -0.05 0.00 -1.58 0.00 0.00 42.46 36.71 1wnj s ILE 39 CO 0.13 0.52 -0.10 0.68 -1.23 0.00 0.00 174.94 174.95 1wnj s VAL 40 N -1.15 1.20 0.60 2.92 -7.23 0.29 -2.94 120.40 114.09 1wnj s VAL 40 Ca 0.36 -2.07 -0.14 0.00 -1.81 0.00 0.00 61.98 58.31 1wnj s VAL 40 Cb -0.23 -1.91 -0.04 0.00 0.56 0.00 0.00 36.38 34.76 1wnj s VAL 40 CO 0.26 -0.70 1.04 -2.16 -0.31 0.00 0.00 175.10 173.23 1wnj s PRO 41 N -3.75 3.42 0.00 4.82 0.04 -1.26 -0.58 135.00 137.69 1wnj s PRO 41 Ca 0.18 1.03 0.00 0.00 0.04 0.00 0.00 61.00 62.25 1wnj s PRO 41 Cb 0.03 -2.05 0.00 0.00 0.04 0.00 0.00 34.50 32.51 1wnj s PRO 41 CO 0.02 -0.72 0.00 0.41 0.04 0.00 0.00 177.00 176.75 1wnj n GLY 42 N -1.58 5.05 3.44 0.56 0.00 0.26 -4.56 105.19 108.36 1wnj n GLY 42 Ca 0.08 -1.97 -0.32 0.00 0.00 0.00 0.00 46.02 43.80 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 -0.60 -4.10 1.61 -0.58 -1.26 -4.28 120.64 111.43 1wnj n GLU 43 Ca 0.00 -0.13 -0.09 0.00 -0.42 0.00 0.00 57.16 56.51 1wnj n GLU 43 Cb 0.00 -1.94 -0.09 0.00 -0.57 0.00 0.00 31.44 28.84 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 -3.82 0.94 0.17 3.49 0.00 -1.26 -0.40 119.66 118.78 1wnj s GLN 44 Ca 0.59 -1.35 -0.24 0.00 -0.00 0.00 0.00 55.36 54.36 1wnj s GLN 44 Cb -0.20 0.27 0.07 0.00 0.00 0.00 0.00 33.01 33.14 1wnj s GLN 44 CO 0.66 -0.28 0.98 0.20 0.00 0.00 0.00 175.29 176.85 1wnj s GLY 45 N -3.01 -0.12 0.00 2.60 0.00 -0.44 -4.99 107.32 101.36 1wnj s GLY 45 Ca 0.21 -0.02 0.09 0.00 0.00 0.00 0.00 44.72 45.00 1wnj s GLY 45 CO 0.00 0.63 0.69 0.00 0.00 0.00 0.00 173.10 174.42 1wnj n ALA 46 N -0.54 2.65 -2.93 3.20 0.00 -1.26 -1.14 120.51 120.50 1wnj n ALA 46 Ca -0.05 -0.49 -0.09 0.00 0.00 0.00 0.00 53.44 52.81 1wnj n ALA 46 Cb 0.60 -0.32 -0.11 0.00 0.00 0.00 0.00 19.45 19.62 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 -1.08 0.35 0.00 0.00 2.12 -1.26 -4.60 118.70 114.23 1wnj s GLU 47 Ca 0.09 -0.65 0.28 0.00 0.36 0.00 0.00 54.97 55.04 1wnj s GLU 47 Cb 0.08 0.06 0.98 0.00 0.26 0.00 0.00 34.13 35.51 1wnj s GLU 47 CO 0.18 -0.04 1.75 0.98 -0.54 0.00 0.00 175.26 177.59 1wnj n TYR 48 N 1.52 0.00 -0.35 5.30 9.36 -1.26 -3.33 117.16 128.40 1wnj n TYR 48 Ca -0.23 0.00 0.01 0.00 3.32 0.00 0.00 57.90 61.00 1wnj n TYR 48 Cb 0.55 -0.40 0.17 0.00 -0.63 0.00 0.00 39.34 39.03 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 0.01 1.18 0.00 2.98 4.15 -2.02 -0.13 115.11 121.27 1wnj h GLN 49 Ca 0.00 -0.07 0.00 0.00 0.77 0.00 0.00 58.65 59.35 1wnj h GLN 49 Cb 0.50 -0.27 0.00 0.00 0.21 0.00 0.00 27.48 27.92 1wnj h GLN 49 CO 0.00 0.78 0.00 0.72 -1.93 0.00 0.00 178.83 178.40 1wnj n HIS 50 N -4.45 0.83 0.02 3.99 8.25 -1.21 -3.15 115.22 119.49 1wnj n HIS 50 Ca 0.13 0.27 -0.12 0.00 -0.26 0.00 0.00 57.72 57.75 1wnj n HIS 50 Cb 0.11 -0.94 0.01 0.00 1.12 0.00 0.00 29.99 30.29 1wnj n HIS 50 CO 0.00 0.00 0.00 0.35 0.64 0.00 0.00 176.34 177.33 1wnj h PHE 51 N 0.00 0.75 -0.61 4.41 3.57 -1.16 -3.30 116.94 120.59 1wnj h PHE 51 Ca 0.00 -0.31 0.07 0.00 3.53 0.00 0.00 57.97 61.26 1wnj h PHE 51 Cb 0.58 -0.12 -0.06 0.00 2.79 0.00 0.00 35.95 39.14 1wnj h PHE 51 CO 0.00 1.09 0.30 0.82 -2.23 0.00 0.00 178.31 178.28 1wnj h ILE 52 N 0.40 0.89 0.00 1.41 1.08 -1.47 -0.11 117.51 119.72 1wnj h ILE 52 Ca -0.03 -0.19 -0.01 0.00 -0.39 0.00 0.00 64.86 64.25 1wnj h ILE 52 Cb 1.28 0.30 -0.00 0.00 -3.07 0.00 0.00 36.82 35.33 1wnj h ILE 52 CO 0.13 0.10 -0.03 1.56 -0.69 0.00 0.00 178.15 179.22 1wnj h GLN 53 N 0.54 0.00 -0.03 2.37 7.50 -1.73 -2.81 115.11 120.95 1wnj h GLN 53 Ca 0.29 0.00 -0.12 0.00 0.50 0.00 0.00 58.65 59.32 1wnj h GLN 53 Cb 0.25 0.00 -0.02 0.00 0.05 0.00 0.00 27.48 27.77 1wnj h GLN 53 CO -0.22 0.03 -0.55 1.96 -1.50 0.00 0.00 178.83 178.55 1wnj h GLN 54 N 0.00 0.08 -6.35 1.46 1.08 -1.12 -3.41 115.11 106.85 1wnj h GLN 54 Ca -0.00 -0.05 -0.57 0.00 -1.45 0.00 0.00 58.65 56.58 1wnj h GLN 54 Cb 0.11 0.01 -0.04 0.00 -0.05 0.00 0.00 27.48 27.51 1wnj h GLN 54 CO 0.00 0.61 1.09 0.00 -0.95 0.00 0.00 178.83 179.58 1wnj s THR 56 N 5.17 2.52 0.01 0.00 -4.23 -1.26 -5.04 115.64 112.81 1wnj s THR 56 Ca 0.66 -1.86 -0.02 0.00 -1.18 0.00 0.00 61.69 59.29 1wnj s THR 56 Cb -0.20 -2.89 -0.00 0.00 1.34 0.00 0.00 72.50 70.74 1wnj s THR 56 CO 0.28 -0.12 1.03 -2.24 -0.54 0.00 0.00 174.62 173.03 1wnj h ASP 57 N 1.67 -0.12 0.00 3.99 2.03 -1.97 -3.39 116.42 118.63 1wnj h ASP 57 Ca -0.43 0.02 -0.27 0.00 -0.73 0.00 0.00 57.03 55.62 1wnj h ASP 57 Cb 1.25 0.05 -0.05 0.00 -0.83 0.00 0.00 39.33 39.75 1wnj h ASP 57 CO 0.69 -0.01 -2.01 -0.67 -1.03 0.00 0.00 179.24 176.20 1wnj n ASP 58 N -3.10 2.18 -4.68 4.15 -0.08 -1.26 -4.89 116.55 108.87 1wnj n ASP 58 Ca 0.00 -0.06 -0.29 0.00 -1.51 0.00 0.00 54.79 52.93 1wnj n ASP 58 Cb 0.01 0.14 0.17 0.00 2.34 0.00 0.00 41.12 43.78 1wnj n ASP 58 CO 0.00 0.00 0.00 0.68 0.12 0.00 0.00 177.20 178.00 1wnj s VAL 59 N -2.35 2.31 0.02 5.18 -7.23 -1.26 -4.46 120.40 112.61 1wnj s VAL 59 Ca -0.18 0.10 0.04 0.00 -1.81 0.00 0.00 61.98 60.13 1wnj s VAL 59 Cb 0.05 -2.55 -0.04 0.00 0.56 0.00 0.00 36.38 34.41 1wnj s VAL 59 CO 0.48 -0.13 -0.06 0.00 -0.31 0.00 0.00 175.10 175.08 1wnj s ARG 60 N -4.91 2.53 0.15 4.82 1.70 -1.26 -4.26 118.95 117.71 1wnj s ARG 60 Ca 0.65 -0.75 -0.06 0.00 -0.47 0.00 0.00 55.73 55.10 1wnj s ARG 60 Cb -0.19 -2.50 -0.02 0.00 -0.57 0.00 0.00 34.95 31.67 1wnj s ARG 60 CO 0.58 0.59 0.18 -1.17 -1.08 0.00 0.00 175.30 174.40 1wnj s LEU 61 N -1.59 1.33 0.09 -1.89 2.96 -0.33 -4.97 118.68 114.28 1wnj s LEU 61 Ca 0.18 -1.00 0.05 0.00 -0.22 0.00 0.00 54.13 53.14 1wnj s LEU 61 Cb -0.11 0.80 -0.03 0.00 0.50 0.00 0.00 46.19 47.35 1wnj s LEU 61 CO 0.09 -0.82 -0.13 -0.36 -1.32 0.00 0.00 176.35 173.82 1wnj s PHE 62 N -4.00 1.23 -0.18 5.38 0.40 -1.11 -0.22 117.98 119.47 1wnj s PHE 62 Ca 0.19 -0.53 -0.14 0.00 -0.60 0.00 0.00 56.93 55.86 1wnj s PHE 62 Cb 0.05 -0.67 0.05 0.00 0.51 0.00 0.00 43.02 42.96 1wnj s PHE 62 CO 0.00 0.07 0.46 0.00 0.70 0.00 0.00 175.22 176.45 1wnj s ALA 63 N -1.79 -1.17 -0.23 5.36 0.00 0.03 -0.63 121.76 123.32 1wnj s ALA 63 Ca 0.03 1.48 -0.15 0.00 0.00 0.00 0.00 51.96 53.32 1wnj s ALA 63 Cb -0.07 -0.88 -0.04 0.00 0.00 0.00 0.00 23.12 22.13 1wnj s ALA 63 CO 0.02 -0.25 0.35 0.12 0.00 0.00 0.00 175.76 176.00 1wnj s PHE 64 N 0.78 3.31 -0.01 0.00 5.36 0.40 -0.30 117.98 127.52 1wnj s PHE 64 Ca -0.04 0.47 0.02 0.00 -0.96 0.00 0.00 56.93 56.42 1wnj s PHE 64 Cb -0.05 -2.50 -0.00 0.00 -0.34 0.00 0.00 43.02 40.13 1wnj s PHE 64 CO -0.06 -0.08 -0.07 0.08 -1.46 0.00 0.00 175.22 173.62 1wnj s VAL 65 N 1.56 0.62 0.22 3.12 1.01 -0.50 -1.13 120.40 125.31 1wnj s VAL 65 Ca 0.15 -0.30 -0.30 0.00 0.00 0.00 0.00 61.98 61.53 1wnj s VAL 65 Cb -0.15 -0.54 -0.08 0.00 0.00 0.00 0.00 36.38 35.60 1wnj s VAL 65 CO 0.08 0.19 1.00 -0.60 0.00 0.00 0.00 175.10 175.77 1wnj s ARG 66 N 0.03 4.75 0.12 2.72 3.52 -0.42 -0.93 118.95 128.74 1wnj s ARG 66 Ca -0.00 1.59 0.01 0.00 -0.13 0.00 0.00 55.73 57.20 1wnj s ARG 66 Cb -0.05 -3.27 -0.04 0.00 -1.56 0.00 0.00 34.95 30.02 1wnj s ARG 66 CO -0.00 0.35 -0.04 0.12 -0.81 0.00 0.00 175.30 174.92 1wnj s PHE 67 N -0.87 0.97 -0.20 5.12 5.36 -0.10 -4.86 117.98 123.40 1wnj s PHE 67 Ca 0.44 -0.97 0.00 0.00 -0.96 0.00 0.00 56.93 55.44 1wnj s PHE 67 Cb -0.27 -0.56 0.05 0.00 -0.34 0.00 0.00 43.02 41.90 1wnj s PHE 67 CO 0.34 -0.20 -0.07 0.99 -1.46 0.00 0.00 175.22 174.82 1wnj s THR 68 N -3.68 1.39 0.26 0.12 2.01 -1.26 -0.47 115.64 114.02 1wnj s THR 68 Ca 0.16 -0.92 -0.17 0.00 0.31 0.00 0.00 61.69 61.07 1wnj s THR 68 Cb 0.06 -1.57 0.01 0.00 0.01 0.00 0.00 72.50 71.01 1wnj s THR 68 CO -0.02 0.07 0.60 -0.89 -0.69 0.00 0.00 174.62 173.69 1wnj s THR 69 N 1.49 0.00 0.00 -0.82 2.01 -1.26 -4.95 115.64 112.11 1wnj s THR 69 Ca -0.02 -1.18 0.00 0.00 0.31 0.00 0.00 61.69 60.80 1wnj s THR 69 Cb -0.17 -2.08 0.00 0.00 0.01 0.00 0.00 72.50 70.26 1wnj s THR 69 CO -0.07 -0.00 0.00 0.61 -0.69 0.00 0.00 174.62 174.46 1wnj n GLY 70 N -0.42 2.18 3.04 4.40 0.00 -1.26 -4.01 105.19 109.12 1wnj n GLY 70 Ca -0.03 -1.65 -0.30 0.00 0.00 0.00 0.00 46.02 44.05 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 2.63 0.31 1.61 1.01 -1.26 -4.74 116.67 116.23 1wnj s ASP 71 Ca 0.00 -0.47 -0.03 0.00 0.71 0.00 0.00 52.55 52.76 1wnj s ASP 71 Cb 0.00 -1.17 -0.01 0.00 1.01 0.00 0.00 42.92 42.75 1wnj s ASP 71 CO 0.00 -0.02 0.40 0.00 0.21 0.00 0.00 175.17 175.76 1wnj s ALA 72 N 1.27 0.81 -2.00 5.23 0.00 -1.26 -5.03 121.76 120.78 1wnj s ALA 72 Ca 0.00 -1.51 0.11 0.00 0.00 0.00 0.00 51.96 50.56 1wnj s ALA 72 Cb -0.14 1.22 0.66 0.00 0.00 0.00 0.00 23.12 24.86 1wnj s ALA 72 CO -0.07 -0.76 1.13 -1.33 0.00 0.00 0.00 175.76 174.73 1wnj n MET 73 N -0.50 0.58 -4.11 0.00 2.81 -1.26 -4.79 117.12 109.84 1wnj n MET 73 Ca 0.02 0.00 -0.14 0.00 -1.81 0.00 0.00 57.70 55.77 1wnj n MET 73 Cb 0.62 -1.30 -0.06 0.00 -0.71 0.00 0.00 33.22 31.78 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 0.71 0.73 7.83 0.01 -1.26 -5.15 113.70 114.80 1wnj s SER 74 Ca 0.17 -1.41 -0.15 0.00 1.31 0.00 0.00 55.95 55.87 1wnj s SER 74 Cb 0.08 0.59 0.04 0.00 0.21 0.00 0.00 66.02 66.93 1wnj s SER 74 CO 0.13 -1.17 1.20 -0.54 0.41 0.00 0.00 173.24 173.28 1wnj s LYS 75 N -3.45 2.17 0.24 12.44 3.01 -1.26 -4.99 119.74 127.89 1wnj s LYS 75 Ca 0.32 1.75 0.06 0.00 -1.01 0.00 0.00 55.97 57.09 1wnj s LYS 75 Cb 0.01 -1.84 -0.05 0.00 -1.01 0.00 0.00 37.83 34.94 1wnj s LYS 75 CO 0.18 -1.81 -0.07 1.03 0.51 0.00 0.00 175.35 175.19 1wnj s ARG 76 N -3.91 1.40 -0.06 1.68 1.81 -1.26 -4.96 118.95 113.65 1wnj s ARG 76 Ca 0.74 -1.68 -0.08 0.00 -1.72 0.00 0.00 55.73 52.99 1wnj s ARG 76 Cb -0.29 -0.97 0.02 0.00 -0.45 0.00 0.00 34.95 33.26 1wnj s ARG 76 CO 0.45 0.05 0.22 0.45 -0.68 0.00 0.00 175.30 175.79 1wnj s SER 77 N -3.35 -0.19 0.22 0.23 0.15 -1.26 -4.73 113.70 104.77 1wnj s SER 77 Ca 0.26 0.31 -0.00 0.00 0.70 0.00 0.00 55.95 57.22 1wnj s SER 77 Cb 0.03 0.41 -0.04 0.00 -1.71 0.00 0.00 66.02 64.70 1wnj s SER 77 CO 0.09 -0.16 0.13 -0.54 1.20 0.00 0.00 173.24 173.95 1wnj s LYS 78 N -0.27 1.26 -0.10 5.44 -0.14 0.38 -4.80 119.74 121.50 1wnj s LYS 78 Ca -0.04 -1.67 -0.05 0.00 -1.36 0.00 0.00 55.97 52.85 1wnj s LYS 78 Cb -0.03 0.15 0.05 0.00 -1.68 0.00 0.00 37.83 36.31 1wnj s LYS 78 CO 0.01 -0.37 0.24 -0.06 -0.76 0.00 0.00 175.35 174.41 1wnj s PHE 79 N -4.05 -0.32 -0.14 3.18 0.40 -1.26 -0.92 117.98 114.86 1wnj s PHE 79 Ca 0.39 0.78 -0.05 0.00 -0.60 0.00 0.00 56.93 57.45 1wnj s PHE 79 Cb 0.07 0.04 -0.03 0.00 0.51 0.00 0.00 43.02 43.60 1wnj s PHE 79 CO 0.13 -0.23 0.02 0.00 0.70 0.00 0.00 175.22 175.84 1wnj s ALA 80 N 1.28 3.30 -0.37 5.36 0.00 -0.11 -0.59 121.76 130.64 1wnj s ALA 80 Ca -0.09 -0.77 -0.14 0.00 0.00 0.00 0.00 51.96 50.96 1wnj s ALA 80 Cb -0.10 -1.69 -0.00 0.00 0.00 0.00 0.00 23.12 21.32 1wnj s ALA 80 CO -0.08 0.35 0.27 -1.17 0.00 0.00 0.00 175.76 175.13 1wnj s LEU 81 N -0.14 4.75 0.06 0.00 1.98 -0.79 -1.41 118.68 123.12 1wnj s LEU 81 Ca 0.05 -0.61 -0.16 0.00 -2.89 0.00 0.00 54.13 50.53 1wnj s LEU 81 Cb -0.12 -2.16 -0.06 0.00 0.66 0.00 0.00 46.19 44.51 1wnj s LEU 81 CO 0.02 -0.33 0.49 -0.63 -1.89 0.00 0.00 176.35 174.01 1wnj s ILE 82 N 1.72 4.90 -0.13 6.68 1.09 0.59 -0.61 121.20 135.44 1wnj s ILE 82 Ca 0.06 0.94 0.01 0.00 -1.10 0.00 0.00 60.65 60.56 1wnj s ILE 82 Cb -0.18 -3.78 0.02 0.00 -1.06 0.00 0.00 42.46 37.46 1wnj s ILE 82 CO 0.10 0.49 -0.17 -0.89 -0.10 0.00 0.00 174.94 174.37 1wnj s THR 83 N -1.19 1.67 -0.23 2.92 2.01 -0.32 -0.79 115.64 119.72 1wnj s THR 83 Ca 0.29 -0.73 -0.15 0.00 0.31 0.00 0.00 61.69 61.41 1wnj s THR 83 Cb -0.17 -1.53 -0.04 0.00 0.01 0.00 0.00 72.50 70.77 1wnj s THR 83 CO 0.17 0.48 0.36 0.86 -0.69 0.00 0.00 174.62 175.80 1wnj s TRP 84 N 1.13 3.32 -0.39 4.92 -0.11 0.69 -1.22 118.94 127.29 1wnj s TRP 84 Ca -0.02 0.50 0.02 0.00 1.22 0.00 0.00 56.10 57.82 1wnj s TRP 84 Cb -0.14 -2.51 0.16 0.00 -1.50 0.00 0.00 33.47 29.47 1wnj s TRP 84 CO -0.05 -0.08 0.31 0.42 -4.62 0.00 0.00 176.95 172.93 1wnj s ILE 85 N 1.55 0.07 0.41 5.86 1.01 -0.06 -1.18 121.20 128.85 1wnj s ILE 85 Ca 0.16 -1.91 -0.24 0.00 0.00 0.00 0.00 60.65 58.67 1wnj s ILE 85 Cb -0.15 -1.03 -0.12 0.00 0.01 0.00 0.00 42.46 41.17 1wnj s ILE 85 CO 0.08 -0.97 0.75 0.61 0.00 0.00 0.00 174.94 175.41 1wnj n GLY 86 N 3.56 -0.95 0.29 6.18 0.00 -1.26 -3.90 105.19 109.11 1wnj n GLY 86 Ca 0.19 0.11 0.17 0.00 0.00 0.00 0.00 46.02 46.49 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 1.13 0.00 0.13 1.61 4.22 -1.87 -2.23 114.58 117.58 1wnj h GLU 87 Ca -0.41 0.00 -0.31 0.00 0.08 0.00 0.00 59.36 58.72 1wnj h GLU 87 Cb 1.38 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.62 1wnj h GLU 87 CO 0.54 0.00 -1.52 -0.91 -2.18 0.00 0.00 179.01 174.94 1wnj h ASN 88 N 0.00 0.43 -2.97 1.04 2.35 -1.89 -3.43 115.58 111.11 1wnj h ASN 88 Ca 0.00 -0.58 -0.55 0.00 -0.55 0.00 0.00 56.30 54.61 1wnj h ASN 88 Cb 0.25 -0.14 -0.02 0.00 0.05 0.00 0.00 38.32 38.46 1wnj h ASN 88 CO 0.00 1.48 0.81 0.54 -1.65 0.00 0.00 177.43 178.62 1wnj s VAL 89 N -2.62 4.11 0.31 2.81 0.11 -0.84 -4.98 120.40 119.31 1wnj s VAL 89 Ca -0.09 1.41 -0.02 0.00 -2.93 0.00 0.00 61.98 60.35 1wnj s VAL 89 Cb 0.07 -3.91 -0.01 0.00 -1.53 0.00 0.00 36.38 31.00 1wnj s VAL 89 CO 0.86 -0.05 0.40 -0.55 -3.33 0.00 0.00 175.10 172.43 1wnj s SER 90 N 1.83 0.81 0.00 3.54 0.15 -1.26 -4.73 113.70 114.04 1wnj s SER 90 Ca 0.58 -1.44 0.00 0.00 0.70 0.00 0.00 55.95 55.79 1wnj s SER 90 Cb -0.26 0.60 0.00 0.00 -1.71 0.00 0.00 66.02 64.65 1wnj s SER 90 CO 0.21 -1.18 0.00 0.61 1.20 0.00 0.00 173.24 174.08 1wnj n GLY 91 N -0.51 -0.22 0.38 9.45 0.00 -1.26 -3.59 105.19 109.44 1wnj n GLY 91 Ca 0.02 -1.25 0.20 0.00 0.00 0.00 0.00 46.02 44.99 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 0.00 -0.69 0.99 7.12 -2.00 -0.14 115.31 120.59 1wnj h LEU 92 Ca 0.00 0.00 0.05 0.00 0.13 0.00 0.00 57.88 58.06 1wnj h LEU 92 Cb 0.00 0.00 -0.05 0.00 -0.53 0.00 0.00 40.66 40.08 1wnj h LEU 92 CO 0.00 0.00 0.41 1.56 -0.13 0.00 0.00 178.44 180.28 1wnj h GLN 93 N 0.00 0.75 -0.29 1.25 1.08 -1.97 0.78 115.11 116.72 1wnj h GLN 93 Ca 0.25 -0.05 -0.09 0.00 -1.45 0.00 0.00 58.65 57.31 1wnj h GLN 93 Cb 1.00 -0.17 -0.01 0.00 -0.05 0.00 0.00 27.48 28.25 1wnj h GLN 93 CO -0.00 0.50 -0.19 -0.09 -0.95 0.00 0.00 178.83 178.09 1wnj h ARG 94 N 0.78 0.63 -0.37 1.46 1.12 -1.20 -3.13 114.38 113.67 1wnj h ARG 94 Ca 0.29 -0.30 0.08 0.00 -1.11 0.00 0.00 59.98 58.95 1wnj h ARG 94 Cb 0.11 -0.01 -0.02 0.00 -0.01 0.00 0.00 29.97 30.05 1wnj h ARG 94 CO -0.15 0.89 0.26 0.00 -3.11 0.00 0.00 179.97 177.86 1wnj h ALA 95 N 0.73 2.19 0.82 2.80 0.00 -0.52 0.33 119.26 125.60 1wnj h ALA 95 Ca 0.06 -0.01 -0.04 0.00 0.00 0.00 0.00 54.91 54.92 1wnj h ALA 95 Cb 0.73 -0.01 0.01 0.00 0.00 0.00 0.00 17.79 18.52 1wnj h ALA 95 CO 0.05 -0.28 -0.42 0.87 0.00 0.00 0.00 179.25 179.47 1wnj h LYS 96 N 0.12 -1.10 -1.01 0.00 1.57 -0.83 -1.05 116.57 114.28 1wnj h LYS 96 Ca 0.17 0.07 0.14 0.00 -1.87 0.00 0.00 60.65 59.17 1wnj h LYS 96 Cb 0.52 0.25 -0.09 0.00 0.08 0.00 0.00 32.23 32.99 1wnj h LYS 96 CO -0.02 -0.73 0.63 1.15 -0.57 0.00 0.00 179.45 179.91 1wnj h THR 97 N -1.14 0.87 0.00 -0.16 2.02 -1.43 0.35 112.91 113.42 1wnj h THR 97 Ca -0.11 -0.32 -0.00 0.00 0.77 0.00 0.00 66.41 66.74 1wnj h THR 97 Cb 0.88 -0.16 -0.00 0.00 -1.74 0.00 0.00 68.15 67.14 1wnj h THR 97 CO 0.17 0.17 -0.02 1.23 0.37 0.00 0.00 175.52 177.44 1wnj h GLY 98 N 0.94 0.00 -0.21 2.16 0.00 -0.67 -1.20 103.07 104.09 1wnj h GLY 98 Ca 0.52 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.85 1wnj h GLY 98 CO -0.30 0.00 -0.47 2.41 0.00 0.00 0.00 176.54 178.19 1wnj n THR 99 N -3.39 0.00 -0.04 4.70 -1.04 0.75 -0.73 114.28 114.53 1wnj n THR 99 Ca -0.02 -0.27 0.01 0.00 -2.04 0.00 0.00 64.05 61.73 1wnj n THR 99 Cb 0.12 1.05 -0.14 0.00 -1.82 0.00 0.00 70.33 69.55 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 -0.90 0.82 -0.09 8.00 8.00 0.87 -4.35 116.55 128.90 1wnj n ASP 100 Ca 0.03 0.00 0.14 0.00 0.71 0.00 0.00 54.79 55.67 1wnj n ASP 100 Cb 0.22 1.40 0.53 0.00 -0.02 0.00 0.00 41.12 43.25 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 0.34 -0.71 -1.24 1.57 -1.49 0.47 116.57 115.50 1wnj h LYS 101 Ca -0.22 -0.02 0.02 0.00 -1.87 0.00 0.00 60.65 58.56 1wnj h LYS 101 Cb 1.41 -0.08 -0.04 0.00 0.08 0.00 0.00 32.23 33.61 1wnj h LYS 101 CO 0.01 0.22 0.47 0.00 -0.57 0.00 0.00 179.45 179.59 1wnj h THR 102 N 0.35 1.14 0.53 -0.16 1.03 -1.86 0.45 112.91 114.39 1wnj h THR 102 Ca 0.30 -0.31 -0.03 0.00 -0.01 0.00 0.00 66.41 66.36 1wnj h THR 102 Cb 0.68 0.15 0.01 0.00 -1.07 0.00 0.00 68.15 67.92 1wnj h THR 102 CO -0.08 0.17 -0.25 -0.07 -0.01 0.00 0.00 175.52 175.27 1wnj h LEU 103 N 0.91 -0.60 -1.72 0.00 3.38 -1.15 0.25 115.31 116.38 1wnj h LEU 103 Ca 0.27 0.02 0.02 0.00 0.09 0.00 0.00 57.88 58.29 1wnj h LEU 103 Cb -0.02 0.16 -0.02 0.00 0.09 0.00 0.00 40.66 40.87 1wnj h LEU 103 CO -0.07 -0.38 0.23 1.62 0.09 0.00 0.00 178.44 179.93 1wnj h VAL 104 N -0.81 1.04 -0.62 1.22 3.04 -1.57 -1.57 116.25 116.99 1wnj h VAL 104 Ca -0.07 -0.13 -0.04 0.00 -1.01 0.00 0.00 66.70 65.45 1wnj h VAL 104 Cb 0.54 0.62 -0.03 0.00 -2.01 0.00 0.00 31.29 30.42 1wnj h VAL 104 CO 0.12 0.07 0.23 0.50 -1.01 0.00 0.00 177.57 177.48 1wnj h LYS 105 N 0.38 0.90 0.00 4.17 3.11 -0.60 0.71 116.57 125.25 1wnj h LYS 105 Ca 0.14 -0.15 -0.00 0.00 -2.81 0.00 0.00 60.65 57.83 1wnj h LYS 105 Cb 0.08 -0.15 -0.00 0.00 -1.00 0.00 0.00 32.23 31.15 1wnj h LYS 105 CO -0.03 0.75 -0.01 0.93 -2.81 0.00 0.00 179.45 178.28 1wnj h GLU 106 N 0.89 0.00 0.00 1.90 4.39 0.11 -0.13 114.58 121.73 1wnj h GLU 106 Ca 0.21 0.00 -0.07 0.00 0.34 0.00 0.00 59.36 59.84 1wnj h GLU 106 Cb 0.19 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.83 1wnj h GLU 106 CO -0.02 0.01 -0.48 0.28 -1.16 0.00 0.00 179.01 177.64 1wnj h VAL 107 N 0.00 0.81 0.00 3.13 2.07 -1.14 -3.38 116.25 117.74 1wnj h VAL 107 Ca -0.00 -1.75 0.00 0.00 0.82 0.00 0.00 66.70 65.77 1wnj h VAL 107 Cb 0.02 1.67 0.00 0.00 -1.52 0.00 0.00 31.29 31.47 1wnj h VAL 107 CO 0.00 0.27 0.00 0.52 0.02 0.00 0.00 177.57 178.38 1wnj n VAL 108 N -4.59 0.00 -0.03 2.57 0.31 0.11 -4.51 118.33 112.19 1wnj n VAL 108 Ca -0.14 0.00 0.24 0.00 -0.01 0.00 0.00 64.34 64.43 1wnj n VAL 108 Cb 0.40 -0.24 0.70 0.00 -0.91 0.00 0.00 33.84 33.79 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 0.16 0.00 -2.11 5.55 1.08 -1.23 -1.61 115.11 116.96 1wnj h GLN 109 Ca 0.00 0.00 -0.59 0.00 -1.45 0.00 0.00 58.65 56.61 1wnj h GLN 109 Cb 0.12 0.00 -0.19 0.00 -0.05 0.00 0.00 27.48 27.36 1wnj h GLN 109 CO 0.00 0.00 0.85 -1.71 -0.95 0.00 0.00 178.83 177.02 1wnj n ASN 110 N -3.74 6.92 -4.77 1.46 5.15 -1.26 -4.89 115.26 114.12 1wnj n ASN 110 Ca 0.13 -3.31 -0.30 0.00 -0.60 0.00 0.00 54.58 50.50 1wnj n ASN 110 Cb 0.86 -1.23 -0.06 0.00 -0.53 0.00 0.00 39.78 38.82 1wnj n ASN 110 CO 0.00 0.00 0.00 0.72 1.40 0.00 0.00 177.26 179.38 1wnj s PHE 111 N -2.07 1.98 -0.04 1.20 -0.71 -0.61 -4.81 117.98 112.92 1wnj s PHE 111 Ca 0.56 -0.85 -0.02 0.00 -1.04 0.00 0.00 56.93 55.58 1wnj s PHE 111 Cb 0.35 -1.74 -0.01 0.00 -1.21 0.00 0.00 43.02 40.41 1wnj s PHE 111 CO -0.23 0.10 -0.05 0.00 -1.34 0.00 0.00 175.22 173.71 1wnj h ALA 112 N 1.28 0.00 -2.65 1.99 0.00 -1.18 -3.45 119.26 115.26 1wnj h ALA 112 Ca -0.42 -0.28 0.11 0.00 0.00 0.00 0.00 54.91 54.31 1wnj h ALA 112 Cb 1.30 0.13 -0.04 0.00 0.00 0.00 0.00 17.79 19.18 1wnj h ALA 112 CO 0.71 0.13 0.45 0.15 0.00 0.00 0.00 179.25 180.69 1wnj s LYS 113 N -1.34 1.57 0.46 0.00 3.01 -1.21 -5.01 119.74 117.22 1wnj s LYS 113 Ca -0.04 -0.97 0.06 0.00 -1.01 0.00 0.00 55.97 54.01 1wnj s LYS 113 Cb 0.01 0.46 -0.02 0.00 -1.01 0.00 0.00 37.83 37.27 1wnj s LYS 113 CO 0.06 -0.73 0.22 -1.83 0.51 0.00 0.00 175.35 173.57 1wnj s GLU 114 N -2.59 2.24 0.05 1.68 -1.05 -1.26 -1.89 118.70 115.88 1wnj s GLU 114 Ca 0.17 -1.97 -0.10 0.00 -0.15 0.00 0.00 54.97 52.92 1wnj s GLU 114 Cb -0.03 -1.95 0.01 0.00 -0.44 0.00 0.00 34.13 31.71 1wnj s GLU 114 CO 0.06 -0.29 0.22 0.12 0.95 0.00 0.00 175.26 176.32 1wnj s PHE 115 N -2.69 0.04 -0.09 4.83 2.19 0.22 -4.84 117.98 117.64 1wnj s PHE 115 Ca 0.34 -0.29 0.01 0.00 0.33 0.00 0.00 56.93 57.32 1wnj s PHE 115 Cb 0.02 -0.00 0.02 0.00 -1.31 0.00 0.00 43.02 41.74 1wnj s PHE 115 CO 0.19 -0.47 -0.10 0.08 1.83 0.00 0.00 175.22 176.75 1wnj s VAL 116 N -2.86 1.09 0.00 3.12 1.01 -1.26 -1.17 120.40 120.33 1wnj s VAL 116 Ca -0.03 -0.39 0.06 0.00 0.00 0.00 0.00 61.98 61.63 1wnj s VAL 116 Cb 0.00 -1.05 -0.02 0.00 0.00 0.00 0.00 36.38 35.32 1wnj s VAL 116 CO -0.05 0.36 -0.19 -0.63 0.00 0.00 0.00 175.10 174.58 1wnj s ILE 117 N 1.19 1.54 0.00 2.22 1.01 -0.36 -4.97 121.20 121.84 1wnj s ILE 117 Ca -0.05 -0.91 0.00 0.00 0.00 0.00 0.00 60.65 59.69 1wnj s ILE 117 Cb -0.14 -1.30 0.00 0.00 0.01 0.00 0.00 42.46 41.03 1wnj s ILE 117 CO -0.03 0.37 0.00 -1.54 0.00 0.00 0.00 174.94 173.74 1wnj n SER 118 N 2.41 0.01 -3.90 3.58 3.41 -1.25 -0.88 113.62 116.99 1wnj n SER 118 Ca -0.16 -0.24 -0.09 0.00 -0.26 0.00 0.00 58.87 58.13 1wnj n SER 118 Cb 0.53 0.44 -0.08 0.00 -0.26 0.00 0.00 64.21 64.85 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 -0.44 0.16 0.25 4.04 2.15 -1.26 -2.79 116.67 118.78 1wnj s ASP 119 Ca 0.00 -0.73 -0.03 0.00 0.43 0.00 0.00 52.55 52.22 1wnj s ASP 119 Cb 0.00 0.33 0.46 0.00 -0.30 0.00 0.00 42.92 43.41 1wnj s ASP 119 CO 0.00 -0.73 1.78 -0.09 -0.17 0.00 0.00 175.17 175.96 1wnj h ARG 120 N 2.78 0.64 -0.38 4.34 9.65 -1.99 -1.41 114.38 128.00 1wnj h ARG 120 Ca -0.34 -0.04 -0.11 0.00 -1.10 0.00 0.00 59.98 58.40 1wnj h ARG 120 Cb 1.19 -0.14 -0.01 0.00 -1.39 0.00 0.00 29.97 29.62 1wnj h ARG 120 CO 0.57 0.42 -0.20 0.87 2.80 0.00 0.00 179.97 184.42 1wnj h LYS 121 N 0.65 0.74 0.00 0.20 1.57 -1.98 -2.62 116.57 115.13 1wnj h LYS 121 Ca 0.42 -0.29 -0.05 0.00 -1.87 0.00 0.00 60.65 58.87 1wnj h LYS 121 Cb 0.52 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.79 1wnj h LYS 121 CO -0.32 0.89 -0.22 1.49 -0.57 0.00 0.00 179.45 180.72 1wnj h GLU 122 N 0.65 0.00 0.00 3.15 4.57 -1.80 -3.24 114.58 117.91 1wnj h GLU 122 Ca 0.10 0.00 -0.10 0.00 -1.18 0.00 0.00 59.36 58.18 1wnj h GLU 122 Cb 0.70 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.27 1wnj h GLU 122 CO 0.05 0.22 -0.52 1.25 -1.18 0.00 0.00 179.01 178.83 1wnj h LEU 123 N 0.00 0.00 -9.45 1.64 7.12 -0.90 -3.47 115.31 110.26 1wnj h LEU 123 Ca -0.00 0.00 -0.53 0.00 0.13 0.00 0.00 57.88 57.48 1wnj h LEU 123 Cb 0.75 0.00 0.03 0.00 -0.53 0.00 0.00 40.66 40.91 1wnj h LEU 123 CO 0.03 0.46 1.12 -1.61 -0.13 0.00 0.00 178.44 178.31 1wnj s GLU 124 N -2.98 4.15 0.62 1.25 0.41 -1.16 -4.88 118.70 116.11 1wnj s GLU 124 Ca 0.04 2.53 0.30 0.00 -0.41 0.00 0.00 54.97 57.43 1wnj s GLU 124 Cb 0.07 -3.76 1.65 0.00 -1.78 0.00 0.00 34.13 30.32 1wnj s GLU 124 CO 0.74 -0.85 2.01 0.93 -0.49 0.00 0.00 175.26 177.60 1wnj h GLU 125 N 9.10 0.00 -0.18 1.61 4.39 -1.93 -3.18 114.58 124.39 1wnj h GLU 125 Ca -0.46 0.00 0.04 0.00 0.34 0.00 0.00 59.36 59.28 1wnj h GLU 125 Cb 1.22 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 29.83 1wnj h GLU 125 CO 0.94 0.00 -0.04 0.22 -1.16 0.00 0.00 179.01 178.97 1wnj h ASP 126 N 0.00 -0.17 0.79 1.42 3.58 -1.97 -0.76 116.42 119.32 1wnj h ASP 126 Ca 0.09 0.05 -0.16 0.00 0.42 0.00 0.00 57.03 57.44 1wnj h ASP 126 Cb 0.71 0.11 -0.03 0.00 1.72 0.00 0.00 39.33 41.84 1wnj h ASP 126 CO -0.00 -0.06 -1.30 2.19 -2.88 0.00 0.00 179.24 177.19 1wnj h PHE 127 N 0.00 0.00 -0.79 0.28 -0.00 -1.92 -3.33 116.94 111.18 1wnj h PHE 127 Ca 0.09 0.00 0.13 0.00 -0.00 0.00 0.00 57.97 58.19 1wnj h PHE 127 Cb 0.13 0.00 -0.09 0.00 -0.00 0.00 0.00 35.95 35.99 1wnj h PHE 127 CO -0.20 0.57 0.38 0.82 -0.00 0.00 0.00 178.31 179.87 1wnj h ILE 128 N 0.00 0.74 -0.21 0.88 2.04 -1.49 0.12 117.51 119.59 1wnj h ILE 128 Ca -0.14 -0.20 0.05 0.00 1.00 0.00 0.00 64.86 65.57 1wnj h ILE 128 Cb 1.56 0.12 -0.05 0.00 -0.74 0.00 0.00 36.82 37.71 1wnj h ILE 128 CO 0.05 0.10 -0.08 0.11 0.00 0.00 0.00 178.15 178.33 1wnj h LYS 129 N 0.57 -0.05 -0.50 2.37 1.57 -1.25 0.67 116.57 119.95 1wnj h LYS 129 Ca 0.42 0.00 -0.04 0.00 -1.87 0.00 0.00 60.65 59.16 1wnj h LYS 129 Cb 0.57 0.01 -0.02 0.00 0.08 0.00 0.00 32.23 32.86 1wnj h LYS 129 CO -0.35 -0.03 0.15 1.03 -0.57 0.00 0.00 179.45 179.68 1wnj h SER 130 N -0.05 0.73 -0.12 0.86 0.87 -1.34 -0.72 113.55 113.79 1wnj h SER 130 Ca 0.11 -0.21 0.04 0.00 -1.23 0.00 0.00 61.79 60.51 1wnj h SER 130 Cb 0.22 -0.19 -0.05 0.00 -0.44 0.00 0.00 62.40 61.93 1wnj h SER 130 CO -0.25 0.75 -0.20 -0.08 -0.53 0.00 0.00 176.83 176.52 1wnj h GLU 131 N 0.68 -0.25 0.00 2.24 4.57 -0.34 0.17 114.58 121.65 1wnj h GLU 131 Ca 0.16 0.02 -0.05 0.00 -1.18 0.00 0.00 59.36 58.31 1wnj h GLU 131 Cb 0.28 0.06 -0.01 0.00 -0.16 0.00 0.00 28.75 28.92 1wnj h GLU 131 CO -0.00 -0.17 -0.24 -0.07 -1.18 0.00 0.00 179.01 177.35 1wnj h LEU 132 N -0.26 0.00 -0.13 1.64 3.38 -0.76 -0.04 115.31 119.14 1wnj h LEU 132 Ca 0.10 0.00 -0.12 0.00 0.09 0.00 0.00 57.88 57.95 1wnj h LEU 132 Cb 0.40 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.16 1wnj h LEU 132 CO -0.27 0.24 -0.38 0.11 0.09 0.00 0.00 178.44 178.23 1wnj h LYS 133 N 0.00 0.49 0.35 1.13 1.79 -0.12 -1.79 116.57 118.42 1wnj h LYS 133 Ca -0.00 -0.35 -0.02 0.00 -2.18 0.00 0.00 60.65 58.10 1wnj h LYS 133 Cb 0.44 0.06 0.00 0.00 -1.58 0.00 0.00 32.23 31.15 1wnj h LYS 133 CO 0.03 0.97 -0.17 0.87 -1.08 0.00 0.00 179.45 180.07 1wnj h LYS 134 N 0.09 -0.45 0.00 3.15 1.79 -0.35 -2.28 116.57 118.52 1wnj h LYS 134 Ca -0.01 0.03 0.00 0.00 -2.18 0.00 0.00 60.65 58.49 1wnj h LYS 134 Cb 0.99 0.10 0.00 0.00 -1.58 0.00 0.00 32.23 31.75 1wnj h LYS 134 CO 0.08 -0.28 0.00 0.00 -1.08 0.00 0.00 179.45 178.17 1wnj n ALA 135 N -2.31 1.22 0.31 3.86 0.00 -0.06 -1.98 120.51 121.56 1wnj n ALA 135 Ca -0.10 -0.02 0.15 0.00 0.00 0.00 0.00 53.44 53.47 1wnj n ALA 135 Cb 0.21 -1.08 0.56 0.00 0.00 0.00 0.00 19.45 19.15 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 0.80 0.00 -2.78 0.00 0.00 -0.70 -3.44 103.07 96.95 1wnj h GLY 136 Ca 0.00 0.00 -0.48 0.00 0.00 0.00 0.00 47.33 46.85 1wnj h GLY 136 CO 0.00 0.00 0.42 -0.32 0.00 0.00 0.00 176.54 176.64 1wnj s GLY 137 N -4.03 2.74 0.43 4.60 0.00 -0.84 -5.03 107.32 105.20 1wnj s GLY 137 Ca 0.03 0.71 -0.23 0.00 0.00 0.00 0.00 44.72 45.23 1wnj s GLY 137 CO 0.53 1.15 1.08 0.00 0.00 0.00 0.00 173.10 175.86 1wnj s ALA 138 N -1.65 3.01 -0.16 3.20 0.00 -1.26 -5.05 121.76 119.85 1wnj s ALA 138 Ca 0.58 0.76 -0.07 0.00 0.00 0.00 0.00 51.96 53.22 1wnj s ALA 138 Cb -0.22 -3.30 0.07 0.00 0.00 0.00 0.00 23.12 19.66 1wnj s ALA 138 CO 0.28 -0.37 0.36 1.21 0.00 0.00 0.00 175.76 177.24 1wnj s ASN 139 N -1.57 -0.21 -0.29 0.00 2.47 -1.26 -5.14 114.94 108.94 1wnj s ASN 139 Ca 0.61 0.82 -0.00 0.00 0.42 0.00 0.00 52.86 54.71 1wnj s ASN 139 Cb -0.23 0.91 0.14 0.00 -1.45 0.00 0.00 41.25 40.62 1wnj s ASN 139 CO 0.28 -0.21 0.30 -0.31 -3.72 0.00 0.00 177.10 173.44 1wnj s TYR 140 N 2.03 -0.48 0.01 0.43 2.02 -1.26 -5.14 117.35 114.95 1wnj s TYR 140 Ca -0.04 -0.17 0.04 0.00 -0.37 0.00 0.00 57.07 56.53 1wnj s TYR 140 Cb -0.11 -0.45 -0.01 0.00 -0.40 0.00 0.00 41.96 40.99 1wnj s TYR 140 CO -0.11 -0.93 -0.14 0.34 -1.57 0.00 0.00 175.55 173.14 1wnj s ASP 141 N 2.34 1.60 -0.09 2.29 2.15 -1.26 -5.14 116.67 118.56 1wnj s ASP 141 Ca 0.10 -0.31 -0.04 0.00 0.43 0.00 0.00 52.55 52.73 1wnj s ASP 141 Cb -0.14 -0.15 0.05 0.00 -0.30 0.00 0.00 42.92 42.38 1wnj s ASP 141 CO -0.32 0.12 0.18 0.00 -0.17 0.00 0.00 175.17 174.98 1wnj s ALA 142 N -0.49 -0.24 0.09 3.66 0.00 -1.26 -5.16 121.76 118.36 1wnj s ALA 142 Ca 0.04 0.64 0.01 0.00 0.00 0.00 0.00 51.96 52.65 1wnj s ALA 142 Cb -0.06 -0.83 -0.04 0.00 0.00 0.00 0.00 23.12 22.19 1wnj s ALA 142 CO 0.00 -0.55 -0.05 -0.65 0.00 0.00 0.00 175.76 174.51 1wnj s GLN 143 N 2.23 0.78 -1.68 0.00 -0.21 -1.26 -4.88 119.66 114.64 1wnj s GLN 143 Ca 0.02 -1.31 -0.11 0.00 0.02 0.00 0.00 55.36 53.98 1wnj s GLN 143 Cb -0.12 -0.08 0.11 0.00 1.00 0.00 0.00 33.01 33.92 1wnj s GLN 143 CO -0.06 -0.05 0.38 2.41 -2.12 0.00 0.00 175.29 175.84 1wnj n THR 144 N -0.00 -0.86 0.00 -0.19 -1.04 -1.26 -5.36 114.28 105.57 1wnj n THR 144 Ca -0.12 -0.25 0.00 0.00 -2.04 0.00 0.00 64.05 61.64 1wnj n THR 144 Cb 0.61 -1.09 0.00 0.00 -1.82 0.00 0.00 70.33 68.03 1wnj n THR 144 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81