#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 0.37 -3.42 -0.61 2.08 -1.26 -4.71 119.36 111.81 1wnj n ILE 2 Ca 0.00 -0.07 -0.38 0.00 0.56 0.00 0.00 62.75 62.86 1wnj n ILE 2 Cb 0.00 -1.67 -0.08 0.00 -0.75 0.00 0.00 39.64 37.14 1wnj n ILE 2 CO 0.00 0.00 0.00 -0.13 0.56 0.00 0.00 176.55 176.98 1wnj s ARG 3 N 3.01 4.10 0.29 0.38 0.52 -1.26 -4.97 118.95 121.02 1wnj s ARG 3 Ca 0.89 0.08 -0.15 0.00 -0.52 0.00 0.00 55.73 56.03 1wnj s ARG 3 Cb -0.74 -3.58 0.01 0.00 0.52 0.00 0.00 34.95 31.16 1wnj s ARG 3 CO 0.49 -0.11 0.61 1.41 0.02 0.00 0.00 175.30 177.72 1wnj s MET 4 N 1.56 1.76 -1.53 3.54 1.75 -1.26 -5.04 119.30 120.09 1wnj s MET 4 Ca 0.16 -1.23 -0.11 0.00 -1.25 0.00 0.00 55.69 53.27 1wnj s MET 4 Cb -0.15 0.54 -0.02 0.00 2.84 0.00 0.00 34.83 38.04 1wnj s MET 4 CO 0.08 -0.78 2.64 0.00 -0.65 0.00 0.00 175.02 176.32 1wnj n ALA 5 N -0.45 6.83 -1.78 4.11 0.00 -1.26 -4.94 120.51 123.02 1wnj n ALA 5 Ca -0.03 -3.73 -0.35 0.00 0.00 0.00 0.00 53.44 49.32 1wnj n ALA 5 Cb 0.61 -3.33 -0.01 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 1.97 3.30 0.42 0.00 2.01 -1.26 -5.07 115.64 117.00 1wnj s THR 6 Ca 0.60 0.84 0.05 0.00 0.31 0.00 0.00 61.69 63.49 1wnj s THR 6 Cb 0.16 -3.36 -0.02 0.00 0.01 0.00 0.00 72.50 69.30 1wnj s THR 6 CO -0.07 -0.14 0.17 -0.54 -0.69 0.00 0.00 174.62 173.35 1wnj s LYS 7 N -3.15 1.97 0.18 4.92 1.02 -1.13 -5.06 119.74 118.49 1wnj s LYS 7 Ca 0.70 -2.21 0.11 0.00 0.02 0.00 0.00 55.97 54.58 1wnj s LYS 7 Cb -0.23 -0.40 -0.04 0.00 -0.52 0.00 0.00 37.83 36.63 1wnj s LYS 7 CO 0.27 -0.57 -0.23 0.96 -0.92 0.00 0.00 175.35 174.86 1wnj s ILE 8 N -3.20 2.20 -1.18 2.17 -0.00 -1.26 -3.51 121.20 116.42 1wnj s ILE 8 Ca 0.25 -1.95 -0.13 0.00 -0.00 0.00 0.00 60.65 58.82 1wnj s ILE 8 Cb 0.01 -2.02 0.19 0.00 -0.00 0.00 0.00 42.46 40.64 1wnj s ILE 8 CO 0.17 -0.13 1.36 -0.62 -0.00 0.00 0.00 174.94 175.73 1wnj s ASP 9 N -2.55 7.10 0.51 4.36 -1.08 -1.14 -4.82 116.67 119.05 1wnj s ASP 9 Ca 0.18 -3.07 0.22 0.00 -0.52 0.00 0.00 52.55 49.36 1wnj s ASP 9 Cb -0.08 -2.37 1.34 0.00 -1.46 0.00 0.00 42.92 40.36 1wnj s ASP 9 CO 0.08 -0.67 2.09 0.07 0.52 0.00 0.00 175.17 177.26 1wnj h LYS 10 N 7.12 0.00 0.15 4.34 2.10 -1.97 0.48 116.57 128.80 1wnj h LYS 10 Ca 0.29 0.00 -0.01 0.00 -2.00 0.00 0.00 60.65 58.93 1wnj h LYS 10 Cb 0.88 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.21 1wnj h LYS 10 CO 1.20 0.11 -0.07 0.93 -2.00 0.00 0.00 179.45 179.61 1wnj h GLU 11 N 0.00 -0.20 -0.49 0.07 4.39 -1.98 0.00 114.58 116.37 1wnj h GLU 11 Ca -0.00 0.01 -0.03 0.00 0.34 0.00 0.00 59.36 59.68 1wnj h GLU 11 Cb 0.23 0.04 -0.02 0.00 -0.10 0.00 0.00 28.75 28.90 1wnj h GLU 11 CO 0.01 0.24 0.19 0.00 -1.16 0.00 0.00 179.01 178.30 1wnj h ALA 12 N -0.21 0.64 -0.02 3.43 0.00 -1.94 -2.64 119.26 118.52 1wnj h ALA 12 Ca -0.02 -0.16 -0.11 0.00 0.00 0.00 0.00 54.91 54.62 1wnj h ALA 12 Cb 0.53 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 1wnj h ALA 12 CO 0.03 0.26 -0.51 0.00 0.00 0.00 0.00 179.25 179.03 1wnj h ARG 14 N 0.04 0.58 0.28 0.00 2.43 -0.63 -1.93 114.38 115.15 1wnj h ARG 14 Ca -0.00 -0.06 0.01 0.00 -0.81 0.00 0.00 59.98 59.11 1wnj h ARG 14 Cb 0.92 -0.12 -0.03 0.00 -0.42 0.00 0.00 29.97 30.31 1wnj h ARG 14 CO 0.07 0.45 -0.42 0.00 -1.51 0.00 0.00 179.97 178.56 1wnj h ALA 15 N 1.65 -0.84 -0.46 2.80 0.00 -1.22 0.16 119.26 121.35 1wnj h ALA 15 Ca 0.15 -0.11 -0.09 0.00 0.00 0.00 0.00 54.91 54.86 1wnj h ALA 15 Cb 0.04 0.65 -0.02 0.00 0.00 0.00 0.00 17.79 18.47 1wnj h ALA 15 CO -0.02 -1.02 -0.06 0.00 0.00 0.00 0.00 179.25 178.15 1wnj h ALA 16 N -0.35 0.63 -1.00 0.00 0.00 -1.65 -2.67 119.26 114.22 1wnj h ALA 16 Ca -0.01 -0.31 0.16 0.00 0.00 0.00 0.00 54.91 54.75 1wnj h ALA 16 Cb 0.72 -0.17 -0.10 0.00 0.00 0.00 0.00 17.79 18.24 1wnj h ALA 16 CO -0.15 0.48 0.61 -0.92 0.00 0.00 0.00 179.25 179.28 1wnj h TYR 17 N 0.70 1.09 -0.40 0.00 5.03 -1.09 -2.02 116.97 120.29 1wnj h TYR 17 Ca 0.12 0.03 -0.02 0.00 2.58 0.00 0.00 58.73 61.44 1wnj h TYR 17 Cb 0.58 -0.34 -0.02 0.00 1.55 0.00 0.00 36.73 38.51 1wnj h TYR 17 CO 0.04 0.33 0.16 -0.97 -1.32 0.00 0.00 178.16 176.40 1wnj h ASN 18 N 0.86 0.55 0.07 -2.11 -1.24 -0.33 0.15 115.58 113.53 1wnj h ASN 18 Ca 0.54 -0.17 -0.00 0.00 0.71 0.00 0.00 56.30 57.38 1wnj h ASN 18 Cb 0.71 -0.14 0.00 0.00 0.73 0.00 0.00 38.32 39.62 1wnj h ASN 18 CO -0.33 0.57 -0.03 -0.07 -1.29 0.00 0.00 177.43 176.27 1wnj h LEU 19 N 0.50 -0.08 -1.36 0.34 4.07 -1.41 -1.55 115.31 115.82 1wnj h LEU 19 Ca 0.13 -0.02 -0.06 0.00 0.08 0.00 0.00 57.88 58.01 1wnj h LEU 19 Cb 0.19 0.02 -0.01 0.00 1.08 0.00 0.00 40.66 41.94 1wnj h LEU 19 CO -0.01 -0.03 -0.28 0.58 -1.08 0.00 0.00 178.44 177.62 1wnj h VAL 20 N -0.12 1.22 -0.07 1.22 2.07 -1.14 -2.67 116.25 116.76 1wnj h VAL 20 Ca -0.01 -1.03 -0.01 0.00 0.82 0.00 0.00 66.70 66.47 1wnj h VAL 20 Cb 0.09 1.51 -0.00 0.00 -1.52 0.00 0.00 31.29 31.37 1wnj h VAL 20 CO 0.02 0.30 -0.00 -0.09 0.02 0.00 0.00 177.57 177.81 1wnj h ARG 21 N 0.05 0.12 -6.94 1.57 1.12 -0.51 -3.42 114.38 106.37 1wnj h ARG 21 Ca 0.01 -0.04 -0.54 0.00 -1.11 0.00 0.00 59.98 58.30 1wnj h ARG 21 Cb 0.53 -0.01 0.10 0.00 -0.01 0.00 0.00 29.97 30.58 1wnj h ARG 21 CO 0.04 0.41 0.73 0.34 -3.11 0.00 0.00 179.97 178.38 1wnj s ASP 22 N -5.65 6.37 0.43 -3.80 2.15 -0.60 -4.92 116.67 110.65 1wnj s ASP 22 Ca -0.15 2.94 0.25 0.00 0.43 0.00 0.00 52.55 56.02 1wnj s ASP 22 Cb 0.04 -2.66 0.51 0.00 -0.30 0.00 0.00 42.92 40.51 1wnj s ASP 22 CO 0.69 -0.84 1.67 0.44 -0.17 0.00 0.00 175.17 176.96 1wnj h ASP 23 N 2.97 0.00 -0.02 -0.34 5.19 -1.86 -3.30 116.42 119.06 1wnj h ASP 23 Ca -0.50 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 55.91 1wnj h ASP 23 Cb 1.24 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.75 1wnj h ASP 23 CO 0.64 0.00 -0.12 0.61 -3.12 0.00 0.00 179.24 177.25 1wnj n GLY 24 N 0.98 0.14 3.78 2.75 0.00 -1.26 -4.99 105.19 106.59 1wnj n GLY 24 Ca 0.04 -0.47 -0.36 0.00 0.00 0.00 0.00 46.02 45.23 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 -1.57 6.19 0.16 1.61 0.15 -1.25 -4.97 113.70 114.03 1wnj s SER 25 Ca 0.17 2.15 0.02 0.00 0.70 0.00 0.00 55.95 58.99 1wnj s SER 25 Cb 0.14 -2.59 -0.01 0.00 -1.71 0.00 0.00 66.02 61.85 1wnj s SER 25 CO 0.28 -0.89 1.38 0.00 1.20 0.00 0.00 173.24 175.20 1wnj h ALA 26 N 1.82 0.51 -2.27 5.45 0.00 -1.93 -3.42 119.26 119.42 1wnj h ALA 26 Ca -0.49 -0.71 -0.56 0.00 0.00 0.00 0.00 54.91 53.15 1wnj h ALA 26 Cb 1.24 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.94 1wnj h ALA 26 CO 0.59 0.90 0.78 0.08 0.00 0.00 0.00 179.25 181.61 1wnj s VAL 27 N -3.24 4.20 -0.03 0.00 1.01 -1.26 -4.31 120.40 116.77 1wnj s VAL 27 Ca -0.03 1.51 0.05 0.00 0.00 0.00 0.00 61.98 63.51 1wnj s VAL 27 Cb 0.10 -3.97 -0.08 0.00 0.00 0.00 0.00 36.38 32.43 1wnj s VAL 27 CO 0.83 -0.05 0.09 2.30 0.00 0.00 0.00 175.10 178.27 1wnj n ILE 28 N 4.87 0.14 -4.64 2.22 -6.64 -0.23 -4.16 119.36 110.93 1wnj n ILE 28 Ca 0.12 -0.17 -0.25 0.00 -1.77 0.00 0.00 62.75 60.68 1wnj n ILE 28 Cb 0.45 -0.11 -0.14 0.00 -1.44 0.00 0.00 39.64 38.40 1wnj n ILE 28 CO 0.00 0.00 0.00 -1.66 -1.77 0.00 0.00 176.55 173.12 1wnj s TRP 29 N -2.30 1.81 0.13 4.28 1.48 -0.83 -2.08 118.94 121.44 1wnj s TRP 29 Ca -0.02 -0.38 0.02 0.00 -1.06 0.00 0.00 56.10 54.66 1wnj s TRP 29 Cb 0.03 -1.08 -0.04 0.00 -1.16 0.00 0.00 33.47 31.22 1wnj s TRP 29 CO 0.24 0.09 -0.03 0.08 -4.06 0.00 0.00 176.95 173.26 1wnj s VAL 30 N -0.81 0.65 0.19 -0.66 1.01 0.18 -1.40 120.40 119.57 1wnj s VAL 30 Ca 0.07 -1.95 0.08 0.00 0.00 0.00 0.00 61.98 60.19 1wnj s VAL 30 Cb -0.09 -1.87 -0.04 0.00 0.00 0.00 0.00 36.38 34.38 1wnj s VAL 30 CO 0.02 -0.70 -0.16 0.42 0.00 0.00 0.00 175.10 174.67 1wnj s THR 31 N -3.66 1.81 -0.11 3.92 -4.23 0.23 -0.70 115.64 112.91 1wnj s THR 31 Ca 0.17 -2.09 0.01 0.00 -1.18 0.00 0.00 61.69 58.60 1wnj s THR 31 Cb 0.06 -1.96 0.02 0.00 1.34 0.00 0.00 72.50 71.96 1wnj s THR 31 CO -0.01 -0.46 -0.12 -0.36 -0.54 0.00 0.00 174.62 173.13 1wnj s PHE 32 N -2.53 1.70 0.64 3.99 0.08 0.19 -0.58 117.98 121.48 1wnj s PHE 32 Ca 0.20 -0.81 0.02 0.00 0.12 0.00 0.00 56.93 56.46 1wnj s PHE 32 Cb -0.03 -1.30 0.09 0.00 -0.57 0.00 0.00 43.02 41.21 1wnj s PHE 32 CO 0.07 -0.47 0.88 0.15 -0.10 0.00 0.00 175.22 175.75 1wnj s LYS 33 N 1.25 2.05 -0.04 0.44 -0.14 0.26 -3.20 119.74 120.36 1wnj s LYS 33 Ca -0.03 -1.18 0.07 0.00 -1.36 0.00 0.00 55.97 53.47 1wnj s LYS 33 Cb -0.14 -2.46 -0.02 0.00 -1.68 0.00 0.00 37.83 33.54 1wnj s LYS 33 CO -0.04 -1.11 -0.25 0.71 -0.76 0.00 0.00 175.35 173.90 1wnj s TYR 34 N -2.92 2.41 -0.05 3.18 1.51 -1.26 -0.92 117.35 119.30 1wnj s TYR 34 Ca 0.63 -0.57 -0.01 0.00 -1.01 0.00 0.00 57.07 56.11 1wnj s TYR 34 Cb -0.07 -1.56 0.03 0.00 -0.11 0.00 0.00 41.96 40.25 1wnj s TYR 34 CO 0.41 -0.12 0.01 0.34 -1.11 0.00 0.00 175.55 175.09 1wnj s ASP 35 N -0.38 1.02 1.07 2.29 2.15 -0.64 -4.92 116.67 117.26 1wnj s ASP 35 Ca 0.03 -0.02 0.00 0.00 0.43 0.00 0.00 52.55 52.99 1wnj s ASP 35 Cb -0.12 -0.28 0.00 0.00 -0.30 0.00 0.00 42.92 42.22 1wnj s ASP 35 CO 0.02 -0.17 0.00 0.61 -0.17 0.00 0.00 175.17 175.46 1wnj n GLY 36 N 4.77 1.72 1.24 2.66 0.00 -1.26 -0.84 105.19 113.49 1wnj n GLY 36 Ca -0.14 0.48 -0.04 0.00 0.00 0.00 0.00 46.02 46.32 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 8.04 2.99 -3.81 1.61 3.41 -1.26 -5.02 113.62 119.59 1wnj n SER 37 Ca 0.00 -3.58 -0.11 0.00 -0.26 0.00 0.00 58.87 54.92 1wnj n SER 37 Cb 0.00 -0.64 -0.06 0.00 -0.26 0.00 0.00 64.21 63.25 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 -3.15 0.00 -0.15 6.66 -1.32 -0.02 -2.84 115.64 114.81 1wnj s THR 38 Ca 0.46 -1.60 -0.10 0.00 -1.21 0.00 0.00 61.69 59.24 1wnj s THR 38 Cb 0.40 -2.40 -0.05 0.00 -1.51 0.00 0.00 72.50 68.94 1wnj s THR 38 CO 0.03 0.00 0.18 -0.63 -2.21 0.00 0.00 174.62 171.99 1wnj s ILE 39 N -3.75 5.41 0.19 5.08 -1.09 -1.23 -1.63 121.20 124.17 1wnj s ILE 39 Ca 0.29 0.29 0.07 0.00 -2.23 0.00 0.00 60.65 59.07 1wnj s ILE 39 Cb 0.01 -3.48 -0.05 0.00 -1.58 0.00 0.00 42.46 37.36 1wnj s ILE 39 CO 0.13 0.50 -0.14 0.68 -1.23 0.00 0.00 174.94 174.89 1wnj s VAL 40 N -0.21 1.61 0.42 2.92 -7.23 -0.10 -2.87 120.40 114.93 1wnj s VAL 40 Ca 0.13 -2.15 -0.25 0.00 -1.81 0.00 0.00 61.98 57.90 1wnj s VAL 40 Cb -0.12 -1.98 -0.08 0.00 0.56 0.00 0.00 36.38 34.76 1wnj s VAL 40 CO 0.02 -0.61 1.20 -2.16 -0.31 0.00 0.00 175.10 173.24 1wnj s PRO 41 N -3.60 3.96 0.00 4.82 0.04 -1.26 -0.57 135.00 138.39 1wnj s PRO 41 Ca 0.20 1.91 0.00 0.00 0.04 0.00 0.00 61.00 63.16 1wnj s PRO 41 Cb -0.00 -2.64 0.00 0.00 0.04 0.00 0.00 34.50 31.90 1wnj s PRO 41 CO 0.05 -0.42 0.00 0.41 0.04 0.00 0.00 177.00 177.08 1wnj n GLY 42 N 0.62 5.06 3.71 0.56 0.00 0.26 -4.47 105.19 110.93 1wnj n GLY 42 Ca 0.05 -1.94 -0.31 0.00 0.00 0.00 0.00 46.02 43.82 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 2.11 1.48 0.16 1.61 0.41 -1.26 -4.63 118.70 118.58 1wnj s GLU 43 Ca 0.00 1.44 -0.05 0.00 -0.41 0.00 0.00 54.97 55.95 1wnj s GLU 43 Cb 0.00 -1.79 -0.02 0.00 -1.78 0.00 0.00 34.13 30.54 1wnj s GLU 43 CO 0.00 -2.27 0.19 1.14 -0.49 0.00 0.00 175.26 173.83 1wnj s GLN 44 N -4.68 1.09 -0.04 1.61 -2.07 -1.26 -0.60 119.66 113.71 1wnj s GLN 44 Ca 0.65 -1.33 -0.17 0.00 -1.82 0.00 0.00 55.36 52.70 1wnj s GLN 44 Cb -0.21 0.32 0.05 0.00 -1.09 0.00 0.00 33.01 32.08 1wnj s GLN 44 CO 0.56 -0.36 0.76 0.41 -1.32 0.00 0.00 175.29 175.34 1wnj n GLY 45 N -0.18 0.30 0.00 2.60 0.00 -0.49 -4.98 105.19 102.44 1wnj n GLY 45 Ca -0.05 -0.94 0.00 0.00 0.00 0.00 0.00 46.02 45.03 1wnj n GLY 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wnj n ALA 46 N -1.85 2.04 -3.07 4.61 0.00 -1.26 -1.07 120.51 119.91 1wnj n ALA 46 Ca -0.06 -0.06 -0.33 0.00 0.00 0.00 0.00 53.44 52.99 1wnj n ALA 46 Cb 0.33 0.01 -0.15 0.00 0.00 0.00 0.00 19.45 19.65 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 -2.10 3.29 0.00 0.00 2.56 -1.26 -4.73 118.70 116.45 1wnj s GLU 47 Ca -0.01 -0.72 0.29 0.00 0.00 0.00 0.00 54.97 54.53 1wnj s GLU 47 Cb 0.01 -2.56 1.17 0.00 2.00 0.00 0.00 34.13 34.75 1wnj s GLU 47 CO 0.07 0.23 1.85 0.98 -0.56 0.00 0.00 175.26 177.83 1wnj n TYR 48 N 3.46 0.00 -0.27 5.30 4.19 -1.26 -3.49 117.16 125.09 1wnj n TYR 48 Ca -0.18 0.00 0.12 0.00 3.31 0.00 0.00 57.90 61.14 1wnj n TYR 48 Cb 0.53 -0.32 0.38 0.00 0.49 0.00 0.00 39.34 40.41 1wnj n TYR 48 CO 0.00 0.00 0.00 0.37 0.91 0.00 0.00 176.86 178.14 1wnj h GLN 49 N 0.17 0.68 0.00 2.98 4.15 -2.03 0.92 115.11 121.99 1wnj h GLN 49 Ca 0.00 -0.04 -0.07 0.00 0.77 0.00 0.00 58.65 59.31 1wnj h GLN 49 Cb 0.42 -0.15 -0.01 0.00 0.21 0.00 0.00 27.48 27.94 1wnj h GLN 49 CO 0.00 0.45 -0.35 0.45 -1.93 0.00 0.00 178.83 177.45 1wnj h HIS 50 N 0.70 0.00 -0.29 3.99 3.86 -2.01 -3.24 115.15 118.17 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 0.70 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.15 1wnj h HIS 50 CO -0.00 0.35 0.14 0.35 0.86 0.00 0.00 177.93 179.62 1wnj h PHE 51 N 0.00 0.42 -0.74 2.45 3.04 -1.02 -1.86 116.94 119.23 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 0.77 -0.13 -0.04 0.00 2.56 0.00 0.00 35.95 39.12 1wnj h PHE 51 CO 0.00 0.39 0.44 0.82 -2.02 0.00 0.00 178.31 177.93 1wnj h ILE 52 N 0.33 1.22 0.00 1.41 5.03 -1.57 -0.31 117.51 123.62 1wnj h ILE 52 Ca 0.10 -0.50 -0.02 0.00 -0.12 0.00 0.00 64.86 64.32 1wnj h ILE 52 Cb 0.13 0.20 -0.00 0.00 -3.03 0.00 0.00 36.82 34.11 1wnj h ILE 52 CO -0.01 0.23 -0.11 1.56 -0.68 0.00 0.00 178.15 179.14 1wnj h GLN 53 N 1.02 0.00 0.00 2.37 1.08 -1.61 -2.37 115.11 115.60 1wnj h GLN 53 Ca 0.27 0.00 -0.08 0.00 -1.45 0.00 0.00 58.65 57.38 1wnj h GLN 53 Cb -0.01 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 27.41 1wnj h GLN 53 CO -0.05 0.11 -0.47 1.96 -0.95 0.00 0.00 178.83 179.43 1wnj h GLN 54 N 0.00 0.00 -6.46 1.46 4.20 -0.25 -3.44 115.11 110.61 1wnj h GLN 54 Ca -0.00 0.00 -0.53 0.00 0.06 0.00 0.00 58.65 58.18 1wnj h GLN 54 Cb 0.36 0.00 0.03 0.00 0.30 0.00 0.00 27.48 28.18 1wnj h GLN 54 CO 0.01 0.37 1.16 0.00 -0.67 0.00 0.00 178.83 179.70 1wnj s THR 56 N 3.30 2.08 0.00 0.00 -4.23 -1.26 -5.01 115.64 110.52 1wnj s THR 56 Ca 0.84 -0.14 0.00 0.00 -1.18 0.00 0.00 61.69 61.21 1wnj s THR 56 Cb -0.45 -2.94 0.00 0.00 1.34 0.00 0.00 72.50 70.44 1wnj s THR 56 CO 0.38 0.00 0.65 -0.90 -0.54 0.00 0.00 174.62 174.21 1wnj n ASP 57 N -3.33 0.00 -0.08 3.99 5.75 -1.26 -4.71 116.55 116.91 1wnj n ASP 57 Ca 0.12 0.65 -0.10 0.00 -0.01 0.00 0.00 54.79 55.45 1wnj n ASP 57 Cb 0.60 -0.17 -0.09 0.00 -1.03 0.00 0.00 41.12 40.43 1wnj n ASP 57 CO 0.00 0.00 0.00 -0.67 -0.11 0.00 0.00 177.20 176.42 1wnj n ASP 58 N -1.02 2.27 -4.56 -1.12 -0.08 -1.26 -4.82 116.55 105.97 1wnj n ASP 58 Ca 0.00 -0.06 -0.29 0.00 -1.51 0.00 0.00 54.79 52.92 1wnj n ASP 58 Cb 0.00 0.11 0.22 0.00 2.34 0.00 0.00 41.12 43.79 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 2.04 0.10 5.18 -7.23 -1.26 -3.25 120.40 113.63 1wnj s VAL 59 Ca -0.18 0.01 0.03 0.00 -1.81 0.00 0.00 61.98 60.03 1wnj s VAL 59 Cb 0.05 -2.04 -0.04 0.00 0.56 0.00 0.00 36.38 34.91 1wnj s VAL 59 CO 0.46 -0.02 0.14 0.00 -0.31 0.00 0.00 175.10 175.38 1wnj s ARG 60 N -4.52 3.06 0.12 4.82 1.70 -1.26 -4.12 118.95 118.75 1wnj s ARG 60 Ca 0.68 -0.67 -0.10 0.00 -0.47 0.00 0.00 55.73 55.17 1wnj s ARG 60 Cb -0.24 -2.80 0.00 0.00 -0.57 0.00 0.00 34.95 31.34 1wnj s ARG 60 CO 0.62 0.55 0.26 -1.17 -1.08 0.00 0.00 175.30 174.49 1wnj s LEU 61 N -2.66 1.07 0.10 -1.89 2.96 -0.42 -4.99 118.68 112.85 1wnj s LEU 61 Ca 0.31 -0.64 0.07 0.00 -0.22 0.00 0.00 54.13 53.65 1wnj s LEU 61 Cb -0.12 1.26 -0.03 0.00 0.50 0.00 0.00 46.19 47.80 1wnj s LEU 61 CO 0.24 -0.81 -0.18 -0.36 -1.32 0.00 0.00 176.35 173.93 1wnj s PHE 62 N -3.88 1.58 0.06 5.38 0.40 -1.19 -0.42 117.98 119.92 1wnj s PHE 62 Ca 0.08 -0.45 -0.07 0.00 -0.60 0.00 0.00 56.93 55.88 1wnj s PHE 62 Cb 0.04 -0.86 -0.01 0.00 0.51 0.00 0.00 43.02 42.70 1wnj s PHE 62 CO -0.08 0.17 0.15 0.00 0.70 0.00 0.00 175.22 176.16 1wnj s ALA 63 N -1.40 -0.15 -0.08 5.36 0.00 0.22 -0.63 121.76 125.08 1wnj s ALA 63 Ca 0.05 -0.59 0.00 0.00 0.00 0.00 0.00 51.96 51.42 1wnj s ALA 63 Cb -0.09 0.37 0.02 0.00 0.00 0.00 0.00 23.12 23.42 1wnj s ALA 63 CO 0.04 -0.43 -0.07 0.12 0.00 0.00 0.00 175.76 175.43 1wnj s PHE 64 N -3.34 1.19 0.00 0.00 5.36 0.12 -0.42 117.98 120.90 1wnj s PHE 64 Ca 0.01 -0.49 0.01 0.00 -0.96 0.00 0.00 56.93 55.50 1wnj s PHE 64 Cb 0.03 -1.02 -0.01 0.00 -0.34 0.00 0.00 43.02 41.69 1wnj s PHE 64 CO -0.08 -0.37 -0.03 0.08 -1.46 0.00 0.00 175.22 173.35 1wnj s VAL 65 N 1.40 0.26 0.13 3.12 1.01 -0.95 -0.65 120.40 124.72 1wnj s VAL 65 Ca -0.02 -0.27 -0.26 0.00 0.00 0.00 0.00 61.98 61.43 1wnj s VAL 65 Cb -0.13 -0.25 -0.07 0.00 0.00 0.00 0.00 36.38 35.92 1wnj s VAL 65 CO -0.04 -0.01 0.79 -0.60 0.00 0.00 0.00 175.10 175.23 1wnj s ARG 66 N -0.31 4.56 0.06 2.72 3.52 -0.88 -1.70 118.95 126.92 1wnj s ARG 66 Ca -0.01 1.15 0.02 0.00 -0.13 0.00 0.00 55.73 56.76 1wnj s ARG 66 Cb -0.03 -3.29 -0.03 0.00 -1.56 0.00 0.00 34.95 30.04 1wnj s ARG 66 CO -0.00 0.48 -0.07 0.12 -0.81 0.00 0.00 175.30 175.02 1wnj s PHE 67 N -0.81 0.73 -0.22 5.12 5.36 -0.30 -4.93 117.98 122.94 1wnj s PHE 67 Ca 0.37 -0.65 0.01 0.00 -0.96 0.00 0.00 56.93 55.70 1wnj s PHE 67 Cb -0.22 -0.43 0.05 0.00 -0.34 0.00 0.00 43.02 42.07 1wnj s PHE 67 CO 0.26 -0.12 -0.11 0.99 -1.46 0.00 0.00 175.22 174.78 1wnj s THR 68 N -2.19 1.80 -0.20 0.12 2.01 -1.26 -0.75 115.64 115.16 1wnj s THR 68 Ca -0.02 -1.19 -0.21 0.00 0.31 0.00 0.00 61.69 60.57 1wnj s THR 68 Cb -0.04 -1.88 0.06 0.00 0.01 0.00 0.00 72.50 70.64 1wnj s THR 68 CO -0.02 0.12 0.60 -0.89 -0.69 0.00 0.00 174.62 173.74 1wnj s THR 69 N 1.31 0.00 0.04 -0.82 2.01 -1.26 -5.00 115.64 111.91 1wnj s THR 69 Ca -0.03 -0.02 0.00 0.00 0.31 0.00 0.00 61.69 61.95 1wnj s THR 69 Cb -0.17 -0.84 0.00 0.00 0.01 0.00 0.00 72.50 71.50 1wnj s THR 69 CO -0.08 -0.01 0.00 0.61 -0.69 0.00 0.00 174.62 174.46 1wnj n GLY 70 N 2.56 -4.11 3.63 4.40 0.00 -1.26 -4.73 105.19 105.68 1wnj n GLY 70 Ca -0.14 -0.41 -0.29 0.00 0.00 0.00 0.00 46.02 45.18 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 -0.22 3.51 0.11 1.61 1.01 -1.26 -4.62 116.67 116.81 1wnj s ASP 71 Ca 0.00 -1.59 0.02 0.00 0.71 0.00 0.00 52.55 51.68 1wnj s ASP 71 Cb 0.00 0.33 -0.01 0.00 1.01 0.00 0.00 42.92 44.25 1wnj s ASP 71 CO 0.00 -0.80 0.11 0.00 0.21 0.00 0.00 175.17 174.69 1wnj n ALA 72 N -1.06 0.15 0.00 5.23 0.00 -1.26 -5.01 120.51 118.56 1wnj n ALA 72 Ca -0.11 -0.60 0.00 0.00 0.00 0.00 0.00 53.44 52.73 1wnj n ALA 72 Cb 0.66 0.48 0.00 0.00 0.00 0.00 0.00 19.45 20.60 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 -0.20 0.00 -3.84 0.00 2.81 -1.26 -4.44 117.12 110.19 1wnj n MET 73 Ca 0.02 0.00 -0.11 0.00 -1.81 0.00 0.00 57.70 55.80 1wnj n MET 73 Cb 0.19 -1.48 -0.09 0.00 -0.71 0.00 0.00 33.22 31.14 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 -1.78 0.00 0.78 7.83 0.01 -1.26 -5.15 113.70 114.12 1wnj s SER 74 Ca 0.00 -0.26 -0.14 0.00 1.31 0.00 0.00 55.95 56.86 1wnj s SER 74 Cb 0.00 0.26 0.07 0.00 0.21 0.00 0.00 66.02 66.56 1wnj s SER 74 CO 0.00 -0.48 1.20 -0.54 0.41 0.00 0.00 173.24 173.83 1wnj s LYS 75 N -2.03 1.83 0.35 12.44 -0.14 -1.26 -4.92 119.74 126.01 1wnj s LYS 75 Ca -0.09 1.75 0.04 0.00 -1.36 0.00 0.00 55.97 56.30 1wnj s LYS 75 Cb -0.04 -1.80 -0.03 0.00 -1.68 0.00 0.00 37.83 34.28 1wnj s LYS 75 CO -0.01 -2.07 0.16 1.03 -0.76 0.00 0.00 175.35 173.70 1wnj s ARG 76 N -4.07 1.76 0.07 1.68 0.52 -1.26 -4.89 118.95 112.75 1wnj s ARG 76 Ca 0.73 -2.04 -0.04 0.00 -0.52 0.00 0.00 55.73 53.87 1wnj s ARG 76 Cb -0.29 -0.29 -0.03 0.00 0.52 0.00 0.00 34.95 34.86 1wnj s ARG 76 CO 0.49 -0.48 0.05 0.45 0.02 0.00 0.00 175.30 175.83 1wnj s SER 77 N -3.48 0.36 0.24 0.23 0.15 -1.26 -4.71 113.70 105.23 1wnj s SER 77 Ca 0.31 -0.89 -0.05 0.00 0.70 0.00 0.00 55.95 56.03 1wnj s SER 77 Cb 0.04 0.25 -0.02 0.00 -1.71 0.00 0.00 66.02 64.58 1wnj s SER 77 CO 0.18 -0.65 0.30 -0.54 1.20 0.00 0.00 173.24 173.73 1wnj s LYS 78 N -3.90 1.44 -0.03 5.44 1.02 0.07 -4.88 119.74 118.90 1wnj s LYS 78 Ca 0.07 -1.54 -0.04 0.00 0.02 0.00 0.00 55.97 54.48 1wnj s LYS 78 Cb 0.07 0.36 0.01 0.00 -0.52 0.00 0.00 37.83 37.75 1wnj s LYS 78 CO -0.10 -0.54 0.10 -0.06 -0.92 0.00 0.00 175.35 173.83 1wnj s PHE 79 N -3.94 -0.04 -0.21 3.18 0.40 -1.26 -1.15 117.98 114.96 1wnj s PHE 79 Ca 0.32 0.11 -0.00 0.00 -0.60 0.00 0.00 56.93 56.76 1wnj s PHE 79 Cb 0.03 -0.00 0.02 0.00 0.51 0.00 0.00 43.02 43.58 1wnj s PHE 79 CO 0.13 -0.13 -0.14 0.00 0.70 0.00 0.00 175.22 175.78 1wnj s ALA 80 N -0.45 2.51 -0.38 5.36 0.00 -0.69 -1.28 121.76 126.84 1wnj s ALA 80 Ca -0.05 -1.30 -0.23 0.00 0.00 0.00 0.00 51.96 50.38 1wnj s ALA 80 Cb -0.03 -1.41 0.01 0.00 0.00 0.00 0.00 23.12 21.69 1wnj s ALA 80 CO 0.00 -0.52 0.77 -1.17 0.00 0.00 0.00 175.76 174.84 1wnj s LEU 81 N 1.32 4.16 -0.06 0.00 1.98 -0.86 -2.25 118.68 122.97 1wnj s LEU 81 Ca 0.03 0.26 -0.04 0.00 -2.89 0.00 0.00 54.13 51.49 1wnj s LEU 81 Cb -0.14 -2.99 -0.04 0.00 0.66 0.00 0.00 46.19 43.67 1wnj s LEU 81 CO -0.09 -0.75 0.13 -0.63 -1.89 0.00 0.00 176.35 173.12 1wnj s ILE 82 N 3.10 5.25 -0.12 6.68 1.09 0.44 -0.65 121.20 136.99 1wnj s ILE 82 Ca 0.30 -0.07 0.01 0.00 -1.10 0.00 0.00 60.65 59.80 1wnj s ILE 82 Cb -0.13 -3.36 0.02 0.00 -1.06 0.00 0.00 42.46 37.92 1wnj s ILE 82 CO 0.18 0.47 -0.14 -0.89 -0.10 0.00 0.00 174.94 174.45 1wnj s THR 83 N -1.15 1.45 -0.22 2.92 2.01 0.12 -0.61 115.64 120.16 1wnj s THR 83 Ca 0.21 -0.59 -0.17 0.00 0.31 0.00 0.00 61.69 61.45 1wnj s THR 83 Cb -0.12 -1.35 -0.04 0.00 0.01 0.00 0.00 72.50 71.01 1wnj s THR 83 CO 0.11 0.43 0.45 0.86 -0.69 0.00 0.00 174.62 175.78 1wnj s TRP 84 N 1.19 3.35 -0.34 4.92 -0.00 0.44 -1.60 118.94 126.89 1wnj s TRP 84 Ca -0.03 0.65 0.00 0.00 -0.00 0.00 0.00 56.10 56.73 1wnj s TRP 84 Cb -0.14 -2.60 0.14 0.00 -0.00 0.00 0.00 33.47 30.87 1wnj s TRP 84 CO -0.05 -0.10 0.26 0.42 -0.00 0.00 0.00 176.95 177.49 1wnj s ILE 85 N 1.62 -0.08 0.81 5.86 1.01 -0.50 -1.30 121.20 128.62 1wnj s ILE 85 Ca 0.21 -1.25 -0.13 0.00 0.00 0.00 0.00 60.65 59.47 1wnj s ILE 85 Cb -0.15 -0.95 0.07 0.00 0.01 0.00 0.00 42.46 41.45 1wnj s ILE 85 CO 0.09 -0.79 1.11 0.61 0.00 0.00 0.00 174.94 175.97 1wnj n GLY 86 N 4.38 -0.23 0.00 6.18 0.00 -1.26 -4.09 105.19 110.17 1wnj n GLY 86 Ca 0.08 -0.50 0.11 0.00 0.00 0.00 0.00 46.02 45.71 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 -3.06 0.40 0.07 1.61 2.13 -1.26 -3.43 120.64 117.10 1wnj n GLU 87 Ca 0.13 0.06 -0.18 0.00 0.66 0.00 0.00 57.16 57.83 1wnj n GLU 87 Cb 0.51 -1.50 -0.14 0.00 0.27 0.00 0.00 31.44 30.57 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 0.44 -2.80 4.31 2.35 -1.89 -3.44 115.58 114.56 1wnj h ASN 88 Ca 0.00 -0.60 -0.53 0.00 -0.55 0.00 0.00 56.30 54.63 1wnj h ASN 88 Cb 0.16 -0.14 0.04 0.00 0.05 0.00 0.00 38.32 38.42 1wnj h ASN 88 CO 0.00 1.49 0.90 0.54 -1.65 0.00 0.00 177.43 178.72 1wnj s VAL 89 N -2.61 2.71 0.76 2.81 0.11 -1.20 -4.93 120.40 118.05 1wnj s VAL 89 Ca -0.09 0.46 -0.15 0.00 -2.93 0.00 0.00 61.98 59.27 1wnj s VAL 89 Cb 0.06 -3.29 0.06 0.00 -1.53 0.00 0.00 36.38 31.68 1wnj s VAL 89 CO 0.86 0.03 1.23 -0.55 -3.33 0.00 0.00 175.10 173.34 1wnj s SER 90 N 1.40 3.89 0.51 3.54 0.15 -1.26 -4.72 113.70 117.22 1wnj s SER 90 Ca 0.71 2.43 0.25 0.00 0.70 0.00 0.00 55.95 60.04 1wnj s SER 90 Cb -0.43 -2.60 1.35 0.00 -1.71 0.00 0.00 66.02 62.64 1wnj s SER 90 CO 0.31 -2.47 1.95 1.23 1.20 0.00 0.00 173.24 175.47 1wnj h GLY 91 N -0.49 0.14 1.02 9.45 0.00 -1.93 -0.54 103.07 110.72 1wnj h GLY 91 Ca -0.48 -0.03 -0.04 0.00 0.00 0.00 0.00 47.33 46.78 1wnj h GLY 91 CO 0.48 0.01 0.30 -2.00 0.00 0.00 0.00 176.54 175.33 1wnj h LEU 92 N 0.08 0.95 0.06 3.11 6.46 -2.00 0.53 115.31 124.50 1wnj h LEU 92 Ca 0.32 -0.16 -0.25 0.00 -0.12 0.00 0.00 57.88 57.67 1wnj h LEU 92 Cb 1.16 -0.25 0.02 0.00 -0.73 0.00 0.00 40.66 40.86 1wnj h LEU 92 CO -0.03 0.85 -1.01 1.56 -0.62 0.00 0.00 178.44 179.19 1wnj h GLN 93 N 1.00 0.59 -0.78 1.25 7.50 -1.57 -1.65 115.11 121.44 1wnj h GLN 93 Ca 0.24 -0.71 0.14 0.00 0.50 0.00 0.00 58.65 58.82 1wnj h GLN 93 Cb 0.18 0.22 -0.05 0.00 0.05 0.00 0.00 27.48 27.88 1wnj h GLN 93 CO -0.02 1.30 0.52 -0.09 -1.50 0.00 0.00 178.83 179.03 1wnj h ARG 94 N 0.19 0.48 -0.28 1.46 1.12 -0.89 -0.33 114.38 116.13 1wnj h ARG 94 Ca -0.14 -0.03 0.08 0.00 -1.11 0.00 0.00 59.98 58.77 1wnj h ARG 94 Cb 1.70 -0.11 -0.01 0.00 -0.01 0.00 0.00 29.97 31.54 1wnj h ARG 94 CO 0.20 0.32 0.20 0.00 -3.11 0.00 0.00 179.97 177.58 1wnj h ALA 95 N 1.63 2.23 -0.36 2.80 0.00 -0.90 -0.69 119.26 123.97 1wnj h ALA 95 Ca 0.38 -0.01 0.06 0.00 0.00 0.00 0.00 54.91 55.34 1wnj h ALA 95 Cb 0.78 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.57 1wnj h ALA 95 CO -0.14 -0.31 0.25 0.87 0.00 0.00 0.00 179.25 179.93 1wnj h LYS 96 N 0.03 0.23 -0.60 0.00 1.79 -1.18 -1.97 116.57 114.86 1wnj h LYS 96 Ca 0.13 -0.01 0.09 0.00 -2.18 0.00 0.00 60.65 58.68 1wnj h LYS 96 Cb 0.49 -0.05 -0.04 0.00 -1.58 0.00 0.00 32.23 31.06 1wnj h LYS 96 CO -0.01 0.15 0.40 1.15 -1.08 0.00 0.00 179.45 180.07 1wnj h THR 97 N 0.23 0.92 0.00 -0.16 2.02 -1.25 0.29 112.91 114.96 1wnj h THR 97 Ca 0.16 -0.16 0.00 0.00 0.77 0.00 0.00 66.41 67.19 1wnj h THR 97 Cb 0.35 0.42 0.00 0.00 -1.74 0.00 0.00 68.15 67.18 1wnj h THR 97 CO -0.03 0.08 0.00 0.61 0.37 0.00 0.00 175.52 176.55 1wnj n GLY 98 N -1.51 -1.22 0.20 2.16 0.00 -0.74 -1.48 105.19 102.60 1wnj n GLY 98 Ca 0.10 0.11 0.04 0.00 0.00 0.00 0.00 46.02 46.27 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 -2.29 0.00 -0.09 2.61 -1.04 0.80 -4.69 114.28 109.59 1wnj n THR 99 Ca 0.01 -0.41 -0.11 0.00 -2.04 0.00 0.00 64.05 61.50 1wnj n THR 99 Cb 0.20 1.10 -0.11 0.00 -1.82 0.00 0.00 70.33 69.71 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 -0.27 1.82 -0.05 8.00 8.00 -0.03 -4.31 116.55 129.71 1wnj n ASP 100 Ca 0.04 -0.06 0.04 0.00 0.71 0.00 0.00 54.79 55.52 1wnj n ASP 100 Cb 0.18 0.24 0.40 0.00 -0.02 0.00 0.00 41.12 41.92 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 0.61 -0.22 -1.24 1.57 -1.52 0.38 116.57 116.15 1wnj h LYS 101 Ca -0.44 -0.04 -0.09 0.00 -1.87 0.00 0.00 60.65 58.22 1wnj h LYS 101 Cb 1.82 -0.14 -0.01 0.00 0.08 0.00 0.00 32.23 33.98 1wnj h LYS 101 CO -0.03 0.41 -0.25 0.00 -0.57 0.00 0.00 179.45 179.01 1wnj h THR 102 N 0.63 1.26 0.31 -0.16 1.03 -1.84 -0.90 112.91 113.23 1wnj h THR 102 Ca 0.19 -1.22 -0.02 0.00 -0.01 0.00 0.00 66.41 65.36 1wnj h THR 102 Cb -0.01 1.36 0.00 0.00 -1.07 0.00 0.00 68.15 68.43 1wnj h THR 102 CO -0.04 0.38 -0.15 -0.07 -0.01 0.00 0.00 175.52 175.63 1wnj h LEU 103 N 0.37 -0.35 -2.44 0.00 3.38 -1.14 -1.64 115.31 113.48 1wnj h LEU 103 Ca 0.06 0.01 0.01 0.00 0.09 0.00 0.00 57.88 58.05 1wnj h LEU 103 Cb 0.63 0.09 -0.00 0.00 0.09 0.00 0.00 40.66 41.47 1wnj h LEU 103 CO 0.05 -0.07 0.03 1.62 0.09 0.00 0.00 178.44 180.16 1wnj h VAL 104 N -0.78 0.51 -0.72 1.22 3.04 -1.44 -0.57 116.25 117.50 1wnj h VAL 104 Ca -0.04 0.00 -0.02 0.00 -1.01 0.00 0.00 66.70 65.63 1wnj h VAL 104 Cb 0.32 0.97 -0.03 0.00 -2.01 0.00 0.00 31.29 30.54 1wnj h VAL 104 CO 0.07 0.00 0.38 0.50 -1.01 0.00 0.00 177.57 177.51 1wnj h LYS 105 N 0.00 1.01 -0.91 4.17 3.64 -0.98 0.84 116.57 124.35 1wnj h LYS 105 Ca 0.01 -0.13 0.25 0.00 -1.27 0.00 0.00 60.65 59.52 1wnj h LYS 105 Cb 0.08 -0.19 -0.04 0.00 -0.41 0.00 0.00 32.23 31.66 1wnj h LYS 105 CO -0.00 0.77 0.64 0.93 -2.27 0.00 0.00 179.45 179.52 1wnj h GLU 106 N 0.99 0.08 0.00 1.90 4.39 -0.10 0.56 114.58 122.40 1wnj h GLU 106 Ca 0.25 -0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.95 1wnj h GLU 106 Cb 0.06 -0.02 0.00 0.00 -0.10 0.00 0.00 28.75 28.69 1wnj h GLU 106 CO -0.04 0.05 -0.17 0.28 -1.16 0.00 0.00 179.01 177.97 1wnj h VAL 107 N 0.08 0.00 0.00 3.13 2.07 -1.44 -3.40 116.25 116.69 1wnj h VAL 107 Ca 0.44 -0.64 0.00 0.00 0.82 0.00 0.00 66.70 67.32 1wnj h VAL 107 Cb 1.63 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 31.40 1wnj h VAL 107 CO -0.04 0.00 0.00 0.52 0.02 0.00 0.00 177.57 178.07 1wnj n VAL 108 N -3.78 0.36 0.20 2.57 0.31 0.22 -4.47 118.33 113.74 1wnj n VAL 108 Ca -0.02 0.00 0.16 0.00 -0.01 0.00 0.00 64.34 64.46 1wnj n VAL 108 Cb 0.09 -0.60 0.79 0.00 -0.91 0.00 0.00 33.84 33.21 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 0.73 0.00 -4.51 5.55 1.08 -1.12 -3.19 115.11 113.64 1wnj h GLN 109 Ca 0.00 0.00 -0.75 0.00 -1.45 0.00 0.00 58.65 56.45 1wnj h GLN 109 Cb 0.46 0.00 -0.20 0.00 -0.05 0.00 0.00 27.48 27.69 1wnj h GLN 109 CO 0.00 0.00 1.21 -1.71 -0.95 0.00 0.00 178.83 177.38 1wnj n ASN 110 N -4.02 5.28 -4.04 1.46 5.15 -1.26 -4.93 115.26 112.89 1wnj n ASN 110 Ca 0.01 -2.99 -0.10 0.00 -0.60 0.00 0.00 54.58 50.90 1wnj n ASN 110 Cb 0.28 -1.53 -0.08 0.00 -0.53 0.00 0.00 39.78 37.91 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 1.02 0.60 -0.04 1.20 -0.71 -1.21 -4.81 117.98 114.03 1wnj s PHE 111 Ca 0.41 -0.98 -0.02 0.00 -1.04 0.00 0.00 56.93 55.30 1wnj s PHE 111 Cb -0.04 -0.25 -0.01 0.00 -1.21 0.00 0.00 43.02 41.51 1wnj s PHE 111 CO -0.01 -0.62 -0.04 0.00 -1.34 0.00 0.00 175.22 173.21 1wnj h ALA 112 N 2.71 0.00 -2.93 1.99 0.00 -1.53 -3.46 119.26 116.04 1wnj h ALA 112 Ca -0.33 -0.22 -0.12 0.00 0.00 0.00 0.00 54.91 54.24 1wnj h ALA 112 Cb 1.21 0.11 -0.06 0.00 0.00 0.00 0.00 17.79 19.06 1wnj h ALA 112 CO 0.54 0.11 -0.01 0.15 0.00 0.00 0.00 179.25 180.04 1wnj s LYS 113 N -1.34 1.90 0.33 0.00 3.01 -1.18 -5.02 119.74 117.45 1wnj s LYS 113 Ca -0.03 -1.48 0.09 0.00 -1.01 0.00 0.00 55.97 53.54 1wnj s LYS 113 Cb 0.00 0.52 -0.05 0.00 -1.01 0.00 0.00 37.83 37.29 1wnj s LYS 113 CO 0.05 -0.83 0.02 -1.83 0.51 0.00 0.00 175.35 173.27 1wnj s GLU 114 N -3.15 2.12 0.00 1.68 1.03 -1.26 -2.02 118.70 117.09 1wnj s GLU 114 Ca 0.23 -1.71 0.00 0.00 0.03 0.00 0.00 54.97 53.52 1wnj s GLU 114 Cb -0.02 -1.97 -0.00 0.00 -0.80 0.00 0.00 34.13 31.33 1wnj s GLU 114 CO 0.14 0.15 -0.01 0.12 -1.33 0.00 0.00 175.26 174.33 1wnj s PHE 115 N -2.50 0.06 -0.09 4.83 2.19 0.17 -4.88 117.98 117.76 1wnj s PHE 115 Ca 0.35 -0.12 0.03 0.00 0.33 0.00 0.00 56.93 57.52 1wnj s PHE 115 Cb -0.01 -0.05 0.01 0.00 -1.31 0.00 0.00 43.02 41.67 1wnj s PHE 115 CO 0.20 -0.04 -0.18 0.08 1.83 0.00 0.00 175.22 177.11 1wnj s VAL 116 N -0.33 1.60 0.04 3.12 1.01 -1.26 -0.70 120.40 123.88 1wnj s VAL 116 Ca -0.04 -0.73 0.06 0.00 0.00 0.00 0.00 61.98 61.27 1wnj s VAL 116 Cb -0.02 -1.42 -0.02 0.00 0.00 0.00 0.00 36.38 34.91 1wnj s VAL 116 CO -0.00 0.46 -0.16 -0.63 0.00 0.00 0.00 175.10 174.76 1wnj s ILE 117 N 0.65 1.29 0.00 2.22 1.09 -0.63 -4.97 121.20 120.85 1wnj s ILE 117 Ca -0.14 -1.04 0.00 0.00 -1.10 0.00 0.00 60.65 58.37 1wnj s ILE 117 Cb -0.16 -1.15 0.00 0.00 -1.06 0.00 0.00 42.46 40.09 1wnj s ILE 117 CO 0.04 0.09 0.06 -1.54 -0.10 0.00 0.00 174.94 173.49 1wnj n SER 118 N 1.93 0.13 -4.30 3.58 3.41 -1.26 -1.41 113.62 115.70 1wnj n SER 118 Ca -0.17 -0.45 -0.32 0.00 -0.26 0.00 0.00 58.87 57.66 1wnj n SER 118 Cb 0.54 0.31 -0.16 0.00 -0.26 0.00 0.00 64.21 64.64 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 -0.31 3.60 0.30 4.04 2.15 -1.26 -4.19 116.67 121.01 1wnj s ASP 119 Ca 0.00 -0.43 0.13 0.00 0.43 0.00 0.00 52.55 52.68 1wnj s ASP 119 Cb 0.00 -1.51 0.43 0.00 -0.30 0.00 0.00 42.92 41.54 1wnj s ASP 119 CO 0.00 0.16 1.63 -0.09 -0.17 0.00 0.00 175.17 176.71 1wnj h ARG 120 N 6.69 0.00 -0.16 4.34 2.43 -1.96 -2.05 114.38 123.68 1wnj h ARG 120 Ca -0.23 0.00 -0.07 0.00 -0.81 0.00 0.00 59.98 58.87 1wnj h ARG 120 Cb 1.22 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 30.77 1wnj h ARG 120 CO 0.52 0.55 -0.17 0.87 -1.51 0.00 0.00 179.97 180.23 1wnj h LYS 121 N 0.00 0.40 -0.50 0.20 1.57 -1.98 -3.17 116.57 113.08 1wnj h LYS 121 Ca -0.01 -0.21 0.09 0.00 -1.87 0.00 0.00 60.65 58.65 1wnj h LYS 121 Cb 1.07 0.01 -0.07 0.00 0.08 0.00 0.00 32.23 33.32 1wnj h LYS 121 CO 0.07 0.78 0.11 1.49 -0.57 0.00 0.00 179.45 181.32 1wnj h GLU 122 N 0.04 0.24 -0.66 3.15 4.81 -1.97 -3.16 114.58 117.03 1wnj h GLU 122 Ca 0.02 -0.01 0.19 0.00 -0.13 0.00 0.00 59.36 59.43 1wnj h GLU 122 Cb 0.71 -0.05 -0.03 0.00 0.63 0.00 0.00 28.75 30.01 1wnj h GLU 122 CO 0.04 0.16 0.95 1.25 -0.73 0.00 0.00 179.01 180.68 1wnj h LEU 123 N 0.25 0.00 -9.23 1.64 7.12 -1.34 -3.43 115.31 110.32 1wnj h LEU 123 Ca 0.25 0.00 -0.62 0.00 0.13 0.00 0.00 57.88 57.64 1wnj h LEU 123 Cb 0.34 0.00 0.13 0.00 -0.53 0.00 0.00 40.66 40.60 1wnj h LEU 123 CO -0.32 0.00 -0.41 -0.62 -0.13 0.00 0.00 178.44 176.96 1wnj n GLU 124 N -3.20 0.50 0.33 1.25 -0.58 -1.20 -4.83 120.64 112.91 1wnj n GLU 124 Ca 0.14 0.18 0.21 0.00 -0.42 0.00 0.00 57.16 57.27 1wnj n GLU 124 Cb 1.16 -1.38 1.14 0.00 -0.57 0.00 0.00 31.44 31.80 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 1.00 0.00 -0.41 3.49 5.08 -1.94 -3.21 114.58 118.59 1wnj h GLU 125 Ca -0.37 0.00 0.05 0.00 -1.00 0.00 0.00 59.36 58.05 1wnj h GLU 125 Cb 1.40 0.00 -0.08 0.00 0.50 0.00 0.00 28.75 30.57 1wnj h GLU 125 CO 0.54 0.00 -0.53 0.22 -1.00 0.00 0.00 179.01 178.24 1wnj h ASP 126 N 0.00 -1.76 1.29 1.42 3.58 -1.88 0.15 116.42 119.21 1wnj h ASP 126 Ca -0.00 0.24 -0.14 0.00 0.42 0.00 0.00 57.03 57.55 1wnj h ASP 126 Cb 0.02 0.73 -0.02 0.00 1.72 0.00 0.00 39.33 41.78 1wnj h ASP 126 CO 0.00 -0.40 -0.73 2.19 -2.88 0.00 0.00 179.24 177.43 1wnj h PHE 127 N -0.38 0.00 -0.64 0.28 -0.00 -1.81 -3.23 116.94 111.16 1wnj h PHE 127 Ca 0.09 0.00 0.04 0.00 -0.00 0.00 0.00 57.97 58.10 1wnj h PHE 127 Cb 0.60 0.00 -0.05 0.00 -0.00 0.00 0.00 35.95 36.50 1wnj h PHE 127 CO -0.70 0.63 0.38 0.82 -0.00 0.00 0.00 178.31 179.44 1wnj h ILE 128 N 0.00 1.03 0.02 0.88 2.04 -1.40 0.10 117.51 120.18 1wnj h ILE 128 Ca -0.03 -0.25 -0.00 0.00 1.00 0.00 0.00 64.86 65.58 1wnj h ILE 128 Cb 1.50 0.24 0.00 0.00 -0.74 0.00 0.00 36.82 37.83 1wnj h ILE 128 CO 0.08 0.13 -0.01 0.11 0.00 0.00 0.00 178.15 178.46 1wnj h LYS 129 N 0.72 -0.03 -0.00 2.37 1.79 -0.76 0.20 116.57 120.87 1wnj h LYS 129 Ca 0.27 0.00 -0.17 0.00 -2.18 0.00 0.00 60.65 58.57 1wnj h LYS 129 Cb 0.09 0.01 -0.02 0.00 -1.58 0.00 0.00 32.23 30.73 1wnj h LYS 129 CO -0.14 -0.00 -0.80 1.03 -1.08 0.00 0.00 179.45 178.46 1wnj h SER 130 N -0.05 0.06 -0.24 0.86 0.87 -1.58 -2.35 113.55 111.12 1wnj h SER 130 Ca -0.00 -0.05 -0.03 0.00 -1.23 0.00 0.00 61.79 60.48 1wnj h SER 130 Cb 0.04 -0.02 -0.01 0.00 -0.44 0.00 0.00 62.40 61.97 1wnj h SER 130 CO 0.00 0.84 0.04 -0.08 -0.53 0.00 0.00 176.83 177.10 1wnj h GLU 131 N 0.03 0.40 0.00 2.24 4.57 -0.56 -2.47 114.58 118.80 1wnj h GLU 131 Ca -0.02 -0.11 -0.04 0.00 -1.18 0.00 0.00 59.36 58.02 1wnj h GLU 131 Cb 1.41 -0.05 -0.01 0.00 -0.16 0.00 0.00 28.75 29.95 1wnj h GLU 131 CO 0.11 0.53 -0.17 -0.07 -1.18 0.00 0.00 179.01 178.22 1wnj h LEU 132 N 0.21 0.00 0.79 1.64 3.38 -0.62 -0.53 115.31 120.18 1wnj h LEU 132 Ca 0.07 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 58.01 1wnj h LEU 132 Cb 0.32 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.08 1wnj h LEU 132 CO 0.00 0.17 -0.38 0.11 0.09 0.00 0.00 178.44 178.44 1wnj h LYS 133 N 0.00 -1.02 0.21 1.13 1.79 -1.04 -0.24 116.57 117.40 1wnj h LYS 133 Ca -0.00 0.07 0.01 0.00 -2.18 0.00 0.00 60.65 58.55 1wnj h LYS 133 Cb 0.42 0.23 -0.04 0.00 -1.58 0.00 0.00 32.23 31.26 1wnj h LYS 133 CO 0.02 -0.68 -0.40 0.87 -1.08 0.00 0.00 179.45 178.18 1wnj h LYS 134 N -1.23 -0.67 0.00 3.15 1.57 -1.23 0.19 116.57 118.35 1wnj h LYS 134 Ca -0.11 0.05 -0.01 0.00 -1.87 0.00 0.00 60.65 58.71 1wnj h LYS 134 Cb 0.81 0.15 -0.00 0.00 0.08 0.00 0.00 32.23 33.28 1wnj h LYS 134 CO 0.18 -0.45 -0.03 0.00 -0.57 0.00 0.00 179.45 178.58 1wnj h ALA 135 N -0.24 1.42 -0.01 3.86 0.00 -1.17 -0.40 119.26 122.73 1wnj h ALA 135 Ca 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1wnj h ALA 135 Cb 0.69 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.47 1wnj h ALA 135 CO -0.18 0.04 -0.10 0.41 0.00 0.00 0.00 179.25 179.41 1wnj n GLY 136 N -1.14 -0.62 0.00 0.00 0.00 -0.10 -4.94 105.19 98.38 1wnj n GLY 136 Ca -0.03 -0.34 0.00 0.00 0.00 0.00 0.00 46.02 45.65 1wnj n GLY 136 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1wnj n GLY 137 N 1.23 0.59 3.51 -0.02 0.00 -0.16 -4.84 105.19 105.49 1wnj n GLY 137 Ca 0.16 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.75 1wnj n GLY 137 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wnj s ALA 138 N -2.00 3.33 -0.22 4.61 0.00 -0.01 -4.87 121.76 122.60 1wnj s ALA 138 Ca 0.00 -2.80 -0.03 0.00 0.00 0.00 0.00 51.96 49.13 1wnj s ALA 138 Cb 0.00 -4.30 0.10 0.00 0.00 0.00 0.00 23.12 18.92 1wnj s ALA 138 CO 0.00 -3.16 0.21 1.21 0.00 0.00 0.00 175.76 174.02 1wnj s ASN 139 N 3.91 1.73 -0.12 0.00 2.47 -1.26 -2.88 114.94 118.79 1wnj s ASN 139 Ca 0.42 -0.45 -0.04 0.00 0.42 0.00 0.00 52.86 53.21 1wnj s ASN 139 Cb -0.02 0.27 0.06 0.00 -1.45 0.00 0.00 41.25 40.11 1wnj s ASN 139 CO -0.04 -0.35 0.15 -0.31 -3.72 0.00 0.00 177.10 172.82 1wnj s TYR 140 N 2.29 -0.10 -0.22 0.43 2.02 -1.26 -5.12 117.35 115.39 1wnj s TYR 140 Ca 0.07 0.32 -0.01 0.00 -0.37 0.00 0.00 57.07 57.09 1wnj s TYR 140 Cb -0.15 -0.39 0.02 0.00 -0.40 0.00 0.00 41.96 41.04 1wnj s TYR 140 CO -0.18 -0.37 -0.11 0.34 -1.57 0.00 0.00 175.55 173.67 1wnj s ASP 141 N 2.26 3.93 -0.10 2.29 2.15 -1.26 -5.11 116.67 120.83 1wnj s ASP 141 Ca 0.04 -0.75 -0.08 0.00 0.43 0.00 0.00 52.55 52.19 1wnj s ASP 141 Cb -0.13 -1.61 0.03 0.00 -0.30 0.00 0.00 42.92 40.91 1wnj s ASP 141 CO -0.07 -0.07 0.26 0.00 -0.17 0.00 0.00 175.17 175.12 1wnj s ALA 142 N 1.32 -0.63 -0.06 3.66 0.00 -1.26 -5.18 121.76 119.62 1wnj s ALA 142 Ca 0.02 0.86 -0.06 0.00 0.00 0.00 0.00 51.96 52.78 1wnj s ALA 142 Cb -0.15 -0.52 0.02 0.00 0.00 0.00 0.00 23.12 22.46 1wnj s ALA 142 CO -0.07 -0.15 0.17 -0.65 0.00 0.00 0.00 175.76 175.05 1wnj s GLN 143 N 0.59 0.21 0.00 0.00 -0.21 -1.26 -4.93 119.66 114.06 1wnj s GLN 143 Ca -0.04 0.20 0.00 0.00 0.02 0.00 0.00 55.36 55.54 1wnj s GLN 143 Cb -0.05 0.10 0.00 0.00 1.00 0.00 0.00 33.01 34.06 1wnj s GLN 143 CO -0.03 -0.03 0.00 2.41 -2.12 0.00 0.00 175.29 175.52 1wnj n THR 144 N 2.91 -0.40 -0.82 -0.19 -1.04 -1.26 -5.37 114.28 108.11 1wnj n THR 144 Ca -0.13 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.88 1wnj n THR 144 Cb 0.59 -1.91 0.00 0.00 -1.82 0.00 0.00 70.33 67.18 1wnj n THR 144 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81