#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 -0.70 -0.38 -0.61 1.10 -1.26 -5.13 121.20 114.22 1wnj s ILE 2 Ca 0.00 0.01 -0.26 0.00 -0.51 0.00 0.00 60.65 59.89 1wnj s ILE 2 Cb 0.00 -0.81 0.02 0.00 0.15 0.00 0.00 42.46 41.81 1wnj s ILE 2 CO 0.00 -0.04 0.95 -0.60 -2.11 0.00 0.00 174.94 173.13 1wnj s ARG 3 N 2.64 3.83 0.31 3.50 3.00 -1.26 -4.99 118.95 125.97 1wnj s ARG 3 Ca 0.09 0.58 -0.07 0.00 -1.00 0.00 0.00 55.73 55.33 1wnj s ARG 3 Cb -0.14 -3.81 0.00 0.00 0.00 0.00 0.00 34.95 31.00 1wnj s ARG 3 CO -0.16 -0.98 0.48 0.00 0.00 0.00 0.00 175.30 174.64 1wnj s MET 4 N 3.55 1.79 -0.42 5.12 0.23 -1.26 -5.11 119.30 123.21 1wnj s MET 4 Ca 0.39 -1.57 0.08 0.00 -1.03 0.00 0.00 55.69 53.56 1wnj s MET 4 Cb -0.12 0.46 0.28 0.00 -1.53 0.00 0.00 34.83 33.93 1wnj s MET 4 CO 0.20 -0.75 0.76 0.00 -2.03 0.00 0.00 175.02 173.19 1wnj n ALA 5 N -0.49 0.91 -2.68 3.16 0.00 -1.26 -5.12 120.51 115.03 1wnj n ALA 5 Ca -0.01 -2.62 -0.30 0.00 0.00 0.00 0.00 53.44 50.51 1wnj n ALA 5 Cb 0.62 -1.02 -0.09 0.00 0.00 0.00 0.00 19.45 18.96 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 -0.83 1.25 0.33 0.00 2.01 -1.26 -5.11 115.64 112.04 1wnj s THR 6 Ca 0.33 -2.00 0.07 0.00 0.31 0.00 0.00 61.69 60.40 1wnj s THR 6 Cb 0.25 -2.40 -0.02 0.00 0.01 0.00 0.00 72.50 70.33 1wnj s THR 6 CO -0.12 0.00 0.24 1.17 -0.69 0.00 0.00 174.62 175.21 1wnj n LYS 7 N -1.12 0.43 -4.21 4.92 4.81 -0.42 -5.03 118.16 117.55 1wnj n LYS 7 Ca -0.13 -3.20 -0.18 0.00 -0.87 0.00 0.00 58.31 53.93 1wnj n LYS 7 Cb 0.67 2.42 -0.12 0.00 0.02 0.00 0.00 35.03 38.01 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 -3.23 1.03 -1.18 3.15 -0.00 -1.26 -2.19 121.20 117.53 1wnj s ILE 8 Ca 0.34 -1.17 -0.10 0.00 -0.00 0.00 0.00 60.65 59.72 1wnj s ILE 8 Cb 0.02 -0.99 0.23 0.00 -0.00 0.00 0.00 42.46 41.72 1wnj s ILE 8 CO 0.24 -0.17 1.42 -0.67 -0.00 0.00 0.00 174.94 175.76 1wnj n ASP 9 N 1.51 5.49 0.28 4.36 -0.08 -0.11 -4.80 116.55 123.19 1wnj n ASP 9 Ca -0.20 -3.09 0.12 0.00 -1.51 0.00 0.00 54.79 50.11 1wnj n ASP 9 Cb 0.54 -1.45 0.79 0.00 2.34 0.00 0.00 41.12 43.35 1wnj n ASP 9 CO 0.00 0.00 0.00 0.50 0.12 0.00 0.00 177.20 177.82 1wnj h LYS 10 N 6.47 0.00 0.43 -0.67 3.64 -1.97 0.17 116.57 124.64 1wnj h LYS 10 Ca 0.27 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.63 1wnj h LYS 10 Cb 0.79 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.61 1wnj h LYS 10 CO 1.26 0.01 -0.21 0.93 -2.27 0.00 0.00 179.45 179.17 1wnj h GLU 11 N 0.00 -0.56 -0.48 1.90 5.08 -1.98 -1.81 114.58 116.74 1wnj h GLU 11 Ca -0.00 0.04 -0.12 0.00 -1.00 0.00 0.00 59.36 58.28 1wnj h GLU 11 Cb 0.02 0.13 -0.01 0.00 0.50 0.00 0.00 28.75 29.38 1wnj h GLU 11 CO 0.00 -0.28 -0.18 0.00 -1.00 0.00 0.00 179.01 177.55 1wnj h ALA 12 N -0.84 0.66 0.00 3.43 0.00 -1.93 -2.98 119.26 117.60 1wnj h ALA 12 Ca -0.06 -0.37 -0.08 0.00 0.00 0.00 0.00 54.91 54.40 1wnj h ALA 12 Cb 0.54 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 1wnj h ALA 12 CO 0.10 0.62 -0.38 0.00 0.00 0.00 0.00 179.25 179.59 1wnj h ARG 14 N 0.00 0.42 0.15 0.00 2.43 -1.16 -1.91 114.38 114.30 1wnj h ARG 14 Ca -0.00 -0.03 -0.01 0.00 -0.81 0.00 0.00 59.98 59.12 1wnj h ARG 14 Cb 0.68 -0.09 0.00 0.00 -0.42 0.00 0.00 29.97 30.14 1wnj h ARG 14 CO 0.05 0.31 -0.07 0.00 -1.51 0.00 0.00 179.97 178.75 1wnj h ALA 15 N 1.76 -0.20 -0.03 2.80 0.00 -1.37 0.20 119.26 122.43 1wnj h ALA 15 Ca 0.11 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.96 1wnj h ALA 15 Cb 0.01 0.08 -0.00 0.00 0.00 0.00 0.00 17.79 17.88 1wnj h ALA 15 CO -0.02 -0.59 0.02 0.00 0.00 0.00 0.00 179.25 178.65 1wnj h ALA 16 N 0.62 0.04 -0.94 0.00 0.00 -1.55 -1.17 119.26 116.26 1wnj h ALA 16 Ca -0.02 -0.01 0.09 0.00 0.00 0.00 0.00 54.91 54.96 1wnj h ALA 16 Cb 0.18 -0.01 -0.07 0.00 0.00 0.00 0.00 17.79 17.89 1wnj h ALA 16 CO 0.03 -0.45 0.60 -0.92 0.00 0.00 0.00 179.25 178.51 1wnj h TYR 17 N 0.01 1.06 0.51 0.00 3.20 -1.15 -0.79 116.97 119.81 1wnj h TYR 17 Ca 0.01 0.03 -0.03 0.00 3.14 0.00 0.00 58.73 61.88 1wnj h TYR 17 Cb 0.02 -0.34 0.01 0.00 1.54 0.00 0.00 36.73 37.95 1wnj h TYR 17 CO -0.07 0.50 -0.25 -0.97 -1.64 0.00 0.00 178.16 175.74 1wnj h ASN 18 N 0.99 -0.58 -0.23 -2.11 -0.00 -0.24 -1.44 115.58 111.97 1wnj h ASN 18 Ca 0.43 -0.04 0.01 0.00 -0.00 0.00 0.00 56.30 56.70 1wnj h ASN 18 Cb 0.34 0.15 -0.01 0.00 -0.00 0.00 0.00 38.32 38.79 1wnj h ASN 18 CO -0.19 -0.31 0.15 -0.07 -0.00 0.00 0.00 177.43 177.01 1wnj h LEU 19 N -0.83 0.25 -0.25 0.34 4.07 -0.76 0.59 115.31 118.73 1wnj h LEU 19 Ca -0.07 -0.01 -0.21 0.00 0.08 0.00 0.00 57.88 57.67 1wnj h LEU 19 Cb 0.59 -0.06 -0.00 0.00 1.08 0.00 0.00 40.66 42.26 1wnj h LEU 19 CO 0.12 0.18 -0.89 0.58 -1.08 0.00 0.00 178.44 177.35 1wnj h VAL 20 N 0.30 1.43 -0.17 1.22 2.07 -1.13 -3.32 116.25 116.65 1wnj h VAL 20 Ca 0.09 -2.47 -0.15 0.00 0.82 0.00 0.00 66.70 64.99 1wnj h VAL 20 Cb -0.01 2.39 0.00 0.00 -1.52 0.00 0.00 31.29 32.16 1wnj h VAL 20 CO -0.02 0.73 -0.48 -0.09 0.02 0.00 0.00 177.57 177.73 1wnj h ARG 21 N 0.19 0.62 -6.80 1.57 2.43 -0.11 -3.45 114.38 108.83 1wnj h ARG 21 Ca -0.06 -0.44 -0.53 0.00 -0.81 0.00 0.00 59.98 58.14 1wnj h ARG 21 Cb 1.51 0.07 0.07 0.00 -0.42 0.00 0.00 29.97 31.20 1wnj h ARG 21 CO 0.15 1.06 0.75 0.34 -1.51 0.00 0.00 179.97 180.76 1wnj s ASP 22 N -6.70 6.61 0.24 -3.80 -1.08 0.09 -4.97 116.67 107.05 1wnj s ASP 22 Ca -0.12 2.74 0.20 0.00 -0.52 0.00 0.00 52.55 54.85 1wnj s ASP 22 Cb 0.07 -2.63 0.06 0.00 -1.46 0.00 0.00 42.92 38.95 1wnj s ASP 22 CO 0.84 -0.71 1.19 0.44 0.52 0.00 0.00 175.17 177.45 1wnj h ASP 23 N 4.44 0.00 0.73 -0.34 5.19 -1.89 -3.31 116.42 121.24 1wnj h ASP 23 Ca -0.47 0.00 -0.24 0.00 -0.62 0.00 0.00 57.03 55.70 1wnj h ASP 23 Cb 1.22 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 40.72 1wnj h ASP 23 CO 0.74 0.19 -1.10 1.23 -3.12 0.00 0.00 179.24 177.18 1wnj h GLY 24 N 3.87 0.20 -5.01 2.75 0.00 -1.94 -3.43 103.07 99.50 1wnj h GLY 24 Ca -0.03 -0.48 -0.54 0.00 0.00 0.00 0.00 47.33 46.27 1wnj h GLY 24 CO 0.02 0.42 0.99 -0.45 0.00 0.00 0.00 176.54 177.52 1wnj s SER 25 N -6.98 6.67 0.00 0.19 0.15 -1.25 -4.89 113.70 107.59 1wnj s SER 25 Ca -0.02 2.35 0.27 0.00 0.70 0.00 0.00 55.95 59.25 1wnj s SER 25 Cb 0.09 -2.55 1.31 0.00 -1.71 0.00 0.00 66.02 63.16 1wnj s SER 25 CO 0.85 -0.87 1.91 0.00 1.20 0.00 0.00 173.24 176.34 1wnj n ALA 26 N 5.97 2.32 -2.21 5.45 0.00 -1.26 -4.78 120.51 126.01 1wnj n ALA 26 Ca 0.16 -0.12 -0.42 0.00 0.00 0.00 0.00 53.44 53.06 1wnj n ALA 26 Cb 0.42 -1.44 -0.03 0.00 0.00 0.00 0.00 19.45 18.40 1wnj n ALA 26 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 1wnj s VAL 27 N -2.68 3.56 -0.02 0.00 1.01 -1.26 -4.39 120.40 116.62 1wnj s VAL 27 Ca 0.23 1.04 0.05 0.00 0.00 0.00 0.00 61.98 63.30 1wnj s VAL 27 Cb 0.18 -3.67 -0.08 0.00 0.00 0.00 0.00 36.38 32.81 1wnj s VAL 27 CO 0.43 0.04 0.08 2.30 0.00 0.00 0.00 175.10 177.95 1wnj n ILE 28 N 4.33 0.13 -4.52 2.22 -6.64 -0.62 -4.38 119.36 109.88 1wnj n ILE 28 Ca 0.12 -0.16 -0.21 0.00 -1.77 0.00 0.00 62.75 60.74 1wnj n ILE 28 Cb 0.43 -0.10 -0.15 0.00 -1.44 0.00 0.00 39.64 38.39 1wnj n ILE 28 CO 0.00 0.00 0.00 -1.66 -1.77 0.00 0.00 176.55 173.12 1wnj s TRP 29 N -2.28 1.09 0.03 4.28 1.48 -0.83 -0.49 118.94 122.21 1wnj s TRP 29 Ca -0.02 -0.22 0.00 0.00 -1.06 0.00 0.00 56.10 54.80 1wnj s TRP 29 Cb 0.03 -0.70 -0.02 0.00 -1.16 0.00 0.00 33.47 31.62 1wnj s TRP 29 CO 0.22 -0.02 -0.03 0.08 -4.06 0.00 0.00 176.95 173.14 1wnj s VAL 30 N -0.33 0.18 0.23 -0.66 1.01 -0.45 -1.13 120.40 119.25 1wnj s VAL 30 Ca 0.04 -1.13 0.06 0.00 0.00 0.00 0.00 61.98 60.95 1wnj s VAL 30 Cb -0.05 -0.58 -0.03 0.00 0.00 0.00 0.00 36.38 35.72 1wnj s VAL 30 CO -0.00 -0.60 0.24 0.42 0.00 0.00 0.00 175.10 175.16 1wnj s THR 31 N -2.01 4.77 -0.10 3.92 -4.23 0.07 -0.61 115.64 117.45 1wnj s THR 31 Ca -0.10 -1.17 0.01 0.00 -1.18 0.00 0.00 61.69 59.25 1wnj s THR 31 Cb -0.06 -3.55 0.02 0.00 1.34 0.00 0.00 72.50 70.25 1wnj s THR 31 CO -0.03 -0.29 -0.11 -0.36 -0.54 0.00 0.00 174.62 173.29 1wnj s PHE 32 N -2.00 1.65 0.51 3.99 0.08 0.32 -0.27 117.98 122.26 1wnj s PHE 32 Ca 0.33 -0.77 0.06 0.00 0.12 0.00 0.00 56.93 56.67 1wnj s PHE 32 Cb -0.09 -1.26 0.02 0.00 -0.57 0.00 0.00 43.02 41.12 1wnj s PHE 32 CO 0.26 -0.46 0.35 0.15 -0.10 0.00 0.00 175.22 175.42 1wnj s LYS 33 N 1.24 2.28 -0.01 0.44 -0.14 0.73 -3.01 119.74 121.27 1wnj s LYS 33 Ca -0.03 -1.96 0.08 0.00 -1.36 0.00 0.00 55.97 52.70 1wnj s LYS 33 Cb -0.14 -2.08 -0.02 0.00 -1.68 0.00 0.00 37.83 33.91 1wnj s LYS 33 CO -0.04 -0.48 -0.25 0.71 -0.76 0.00 0.00 175.35 174.53 1wnj s TYR 34 N -2.72 2.36 -0.02 3.18 1.51 -1.26 -0.83 117.35 119.57 1wnj s TYR 34 Ca 0.35 -0.41 -0.01 0.00 -1.01 0.00 0.00 57.07 55.98 1wnj s TYR 34 Cb -0.01 -1.49 0.02 0.00 -0.11 0.00 0.00 41.96 40.36 1wnj s TYR 34 CO 0.21 0.00 0.05 0.34 -1.11 0.00 0.00 175.55 175.04 1wnj s ASP 35 N -0.72 -0.02 0.49 2.29 2.15 -0.05 -4.90 116.67 115.92 1wnj s ASP 35 Ca 0.10 0.09 0.00 0.00 0.43 0.00 0.00 52.55 53.17 1wnj s ASP 35 Cb -0.10 0.05 0.00 0.00 -0.30 0.00 0.00 42.92 42.57 1wnj s ASP 35 CO -0.00 -0.06 0.00 0.61 -0.17 0.00 0.00 175.17 175.54 1wnj n GLY 36 N 3.51 0.32 1.22 2.66 0.00 -1.26 -0.53 105.19 111.11 1wnj n GLY 36 Ca -0.18 0.65 0.04 0.00 0.00 0.00 0.00 46.02 46.52 1wnj n GLY 36 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1wnj n SER 37 N 5.31 1.05 -4.02 1.61 3.41 -1.26 -5.12 113.62 114.60 1wnj n SER 37 Ca 0.00 -2.34 -0.09 0.00 -0.26 0.00 0.00 58.87 56.18 1wnj n SER 37 Cb 0.00 -0.33 -0.08 0.00 -0.26 0.00 0.00 64.21 63.54 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 -0.60 0.11 0.15 6.66 -1.32 0.31 -1.30 115.64 119.65 1wnj s THR 38 Ca 0.31 -1.58 -0.26 0.00 -1.21 0.00 0.00 61.69 58.95 1wnj s THR 38 Cb 0.34 -1.78 -0.08 0.00 -1.51 0.00 0.00 72.50 69.48 1wnj s THR 38 CO -0.13 -0.51 0.80 -0.63 -2.21 0.00 0.00 174.62 171.93 1wnj s ILE 39 N -3.97 4.40 0.11 5.08 -1.09 -0.93 -0.87 121.20 123.94 1wnj s ILE 39 Ca 0.16 1.74 0.03 0.00 -2.23 0.00 0.00 60.65 60.35 1wnj s ILE 39 Cb 0.06 -4.16 -0.04 0.00 -1.58 0.00 0.00 42.46 36.73 1wnj s ILE 39 CO -0.03 0.49 -0.08 0.68 -1.23 0.00 0.00 174.94 174.77 1wnj s VAL 40 N -0.94 0.86 0.73 2.92 -7.23 -0.01 -0.93 120.40 115.81 1wnj s VAL 40 Ca 0.37 -1.94 -0.11 0.00 -1.81 0.00 0.00 61.98 58.49 1wnj s VAL 40 Cb -0.23 -1.69 0.03 0.00 0.56 0.00 0.00 36.38 35.05 1wnj s VAL 40 CO 0.26 -0.80 1.07 -2.16 -0.31 0.00 0.00 175.10 173.17 1wnj s PRO 41 N -3.68 2.63 0.00 4.82 0.04 -1.26 -0.20 135.00 137.35 1wnj s PRO 41 Ca 0.12 0.80 0.00 0.00 0.04 0.00 0.00 61.00 61.96 1wnj s PRO 41 Cb 0.03 -1.97 0.00 0.00 0.04 0.00 0.00 34.50 32.61 1wnj s PRO 41 CO -0.03 -1.28 0.00 0.41 0.04 0.00 0.00 177.00 176.14 1wnj n GLY 42 N -2.11 5.49 3.55 0.56 0.00 0.63 -4.42 105.19 108.89 1wnj n GLY 42 Ca 0.07 -1.90 -0.32 0.00 0.00 0.00 0.00 46.02 43.87 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 -0.28 -4.08 1.61 1.02 -1.26 -4.33 120.64 113.31 1wnj n GLU 43 Ca 0.00 -0.03 -0.10 0.00 -0.02 0.00 0.00 57.16 57.01 1wnj n GLU 43 Cb 0.00 -2.12 -0.08 0.00 -0.02 0.00 0.00 31.44 29.22 1wnj n GLU 43 CO 0.00 0.00 0.00 1.14 1.18 0.00 0.00 177.13 179.45 1wnj s GLN 44 N -4.03 1.25 -0.01 3.49 -2.07 -1.26 -0.75 119.66 116.28 1wnj s GLN 44 Ca 0.63 -1.39 -0.13 0.00 -1.82 0.00 0.00 55.36 52.65 1wnj s GLN 44 Cb -0.23 0.35 0.04 0.00 -1.09 0.00 0.00 33.01 32.08 1wnj s GLN 44 CO 0.62 -0.45 0.60 0.41 -1.32 0.00 0.00 175.29 175.14 1wnj n GLY 45 N -0.27 0.43 0.00 2.60 0.00 -0.28 -4.99 105.19 102.68 1wnj n GLY 45 Ca -0.02 -0.93 0.00 0.00 0.00 0.00 0.00 46.02 45.07 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 -2.05 2.02 -3.04 4.61 0.00 -1.26 -1.59 120.51 119.20 1wnj n ALA 46 Ca -0.05 -0.02 -0.37 0.00 0.00 0.00 0.00 53.44 53.00 1wnj n ALA 46 Cb 0.27 0.01 -0.12 0.00 0.00 0.00 0.00 19.45 19.60 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 -2.04 3.41 0.23 0.00 2.56 -1.26 -4.73 118.70 116.86 1wnj s GLU 47 Ca -0.00 -0.65 0.25 0.00 0.00 0.00 0.00 54.97 54.57 1wnj s GLU 47 Cb 0.00 -3.40 0.55 0.00 2.00 0.00 0.00 34.13 33.28 1wnj s GLU 47 CO 0.03 -0.32 1.58 -0.92 -0.56 0.00 0.00 175.26 175.07 1wnj h TYR 48 N 8.27 0.00 0.00 5.30 3.20 -2.01 -3.17 116.97 128.56 1wnj h TYR 48 Ca -0.35 0.00 -0.02 0.00 3.14 0.00 0.00 58.73 61.50 1wnj h TYR 48 Cb 1.15 0.00 -0.00 0.00 1.54 0.00 0.00 36.73 39.42 1wnj h TYR 48 CO 0.65 0.00 -0.09 0.37 -1.64 0.00 0.00 178.16 177.44 1wnj h GLN 49 N 0.00 0.00 0.00 1.82 4.15 -2.02 -0.77 115.11 118.29 1wnj h GLN 49 Ca 0.00 0.00 -0.18 0.00 0.77 0.00 0.00 58.65 59.24 1wnj h GLN 49 Cb 0.80 0.00 -0.02 0.00 0.21 0.00 0.00 27.48 28.48 1wnj h GLN 49 CO 0.00 0.09 -0.84 0.45 -1.93 0.00 0.00 178.83 176.60 1wnj h HIS 50 N 0.00 0.15 -0.70 3.99 3.86 -1.99 -3.26 115.15 117.19 1wnj h HIS 50 Ca -0.00 -0.08 0.07 0.00 -1.16 0.00 0.00 60.37 59.19 1wnj h HIS 50 Cb 0.20 -0.02 -0.04 0.00 1.06 0.00 0.00 27.41 28.61 1wnj h HIS 50 CO 0.00 0.89 0.46 0.35 0.86 0.00 0.00 177.93 180.49 1wnj h PHE 51 N 0.05 0.73 -0.46 2.45 3.04 -1.25 -2.04 116.94 119.46 1wnj h PHE 51 Ca -0.03 0.02 0.04 0.00 3.98 0.00 0.00 57.97 61.98 1wnj h PHE 51 Cb 1.46 -0.24 -0.03 0.00 2.56 0.00 0.00 35.95 39.71 1wnj h PHE 51 CO 0.01 0.38 0.31 0.82 -2.02 0.00 0.00 178.31 177.81 1wnj h ILE 52 N 0.72 1.02 0.00 1.41 1.08 -1.59 0.25 117.51 120.40 1wnj h ILE 52 Ca 0.30 -0.16 -0.08 0.00 -0.39 0.00 0.00 64.86 64.54 1wnj h ILE 52 Cb 0.28 0.51 -0.01 0.00 -3.07 0.00 0.00 36.82 34.52 1wnj h ILE 52 CO -0.10 0.09 -0.36 1.56 -0.69 0.00 0.00 178.15 178.65 1wnj h GLN 53 N 0.47 0.00 0.00 2.37 7.50 -1.56 -3.26 115.11 120.63 1wnj h GLN 53 Ca 0.19 0.00 -0.05 0.00 0.50 0.00 0.00 58.65 59.29 1wnj h GLN 53 Cb 0.18 0.00 -0.01 0.00 0.05 0.00 0.00 27.48 27.70 1wnj h GLN 53 CO -0.05 0.36 -0.25 1.96 -1.50 0.00 0.00 178.83 179.35 1wnj h GLN 54 N 0.00 0.00 -6.68 1.46 1.08 -0.91 -3.45 115.11 106.61 1wnj h GLN 54 Ca -0.00 0.00 -0.53 0.00 -1.45 0.00 0.00 58.65 56.67 1wnj h GLN 54 Cb 1.16 0.00 0.05 0.00 -0.05 0.00 0.00 27.48 28.64 1wnj h GLN 54 CO 0.05 0.25 0.78 0.00 -0.95 0.00 0.00 178.83 178.95 1wnj s THR 56 N 0.46 3.07 0.00 0.00 -4.23 -1.26 -5.08 115.64 108.59 1wnj s THR 56 Ca 0.63 -1.82 0.00 0.00 -1.18 0.00 0.00 61.69 59.32 1wnj s THR 56 Cb -0.41 -2.90 0.00 0.00 1.34 0.00 0.00 72.50 70.53 1wnj s THR 56 CO 0.38 -0.24 0.68 -0.90 -0.54 0.00 0.00 174.62 174.00 1wnj n ASP 57 N -1.03 0.00 -0.10 3.99 5.75 -1.26 -4.53 116.55 119.37 1wnj n ASP 57 Ca -0.04 0.68 -0.13 0.00 -0.01 0.00 0.00 54.79 55.29 1wnj n ASP 57 Cb 0.61 -0.18 -0.12 0.00 -1.03 0.00 0.00 41.12 40.40 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 -1.38 1.63 -4.66 -1.12 -0.08 -1.26 -4.36 116.55 105.32 1wnj n ASP 58 Ca 0.00 -0.07 -0.38 0.00 -1.51 0.00 0.00 54.79 52.82 1wnj n ASP 58 Cb 0.00 0.15 0.05 0.00 2.34 0.00 0.00 41.12 43.66 1wnj n ASP 58 CO 0.00 0.00 0.00 1.33 0.12 0.00 0.00 177.20 178.65 1wnj n VAL 59 N -2.96 3.74 -4.09 5.18 0.24 -1.26 -3.92 118.33 115.26 1wnj n VAL 59 Ca -0.35 -0.50 -0.35 0.00 -2.04 0.00 0.00 64.34 61.09 1wnj n VAL 59 Cb 0.98 -1.34 -0.08 0.00 -1.47 0.00 0.00 33.84 31.93 1wnj n VAL 59 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1wnj s ARG 60 N -2.78 3.48 0.19 7.34 3.03 -1.26 -3.62 118.95 125.33 1wnj s ARG 60 Ca 0.74 -0.30 -0.00 0.00 2.03 0.00 0.00 55.73 58.20 1wnj s ARG 60 Cb -0.43 -3.07 -0.04 0.00 -1.03 0.00 0.00 34.95 30.38 1wnj s ARG 60 CO 0.48 0.57 0.08 -1.17 -1.13 0.00 0.00 175.30 174.14 1wnj s LEU 61 N -0.48 1.57 0.04 -1.89 2.96 0.06 -4.99 118.68 115.95 1wnj s LEU 61 Ca 0.10 -1.30 0.04 0.00 -0.22 0.00 0.00 54.13 52.75 1wnj s LEU 61 Cb -0.12 0.22 -0.02 0.00 0.50 0.00 0.00 46.19 46.77 1wnj s LEU 61 CO 0.02 -0.75 -0.11 -0.36 -1.32 0.00 0.00 176.35 173.83 1wnj s PHE 62 N -3.98 0.99 -0.09 5.38 0.40 -1.16 -0.40 117.98 119.13 1wnj s PHE 62 Ca 0.32 -0.38 -0.04 0.00 -0.60 0.00 0.00 56.93 56.23 1wnj s PHE 62 Cb 0.07 -0.59 0.05 0.00 0.51 0.00 0.00 43.02 43.06 1wnj s PHE 62 CO 0.08 0.00 0.18 0.00 0.70 0.00 0.00 175.22 176.19 1wnj s ALA 63 N -0.98 -0.31 -0.20 5.36 0.00 0.07 -0.52 121.76 125.18 1wnj s ALA 63 Ca -0.02 0.72 -0.20 0.00 0.00 0.00 0.00 51.96 52.46 1wnj s ALA 63 Cb -0.08 -0.71 -0.03 0.00 0.00 0.00 0.00 23.12 22.30 1wnj s ALA 63 CO 0.01 -0.40 0.58 0.12 0.00 0.00 0.00 175.76 176.07 1wnj s PHE 64 N 1.83 3.37 -0.00 0.00 5.36 0.22 -0.16 117.98 128.59 1wnj s PHE 64 Ca -0.03 0.85 0.02 0.00 -0.96 0.00 0.00 56.93 56.82 1wnj s PHE 64 Cb -0.12 -2.74 -0.01 0.00 -0.34 0.00 0.00 43.02 39.81 1wnj s PHE 64 CO -0.07 -0.15 -0.08 0.08 -1.46 0.00 0.00 175.22 173.55 1wnj s VAL 65 N 1.80 0.63 0.13 3.12 1.01 -0.80 -1.34 120.40 124.96 1wnj s VAL 65 Ca 0.27 -0.41 -0.25 0.00 0.00 0.00 0.00 61.98 61.59 1wnj s VAL 65 Cb -0.16 -0.54 -0.07 0.00 0.00 0.00 0.00 36.38 35.61 1wnj s VAL 65 CO 0.10 0.13 0.75 -0.60 0.00 0.00 0.00 175.10 175.49 1wnj s ARG 66 N -0.31 4.52 0.04 2.72 3.52 0.35 -0.72 118.95 129.08 1wnj s ARG 66 Ca 0.02 1.10 0.02 0.00 -0.13 0.00 0.00 55.73 56.74 1wnj s ARG 66 Cb -0.04 -3.28 -0.02 0.00 -1.56 0.00 0.00 34.95 30.05 1wnj s ARG 66 CO -0.00 0.53 -0.08 0.12 -0.81 0.00 0.00 175.30 175.06 1wnj s PHE 67 N -0.94 0.65 -0.37 5.12 2.19 0.24 -4.89 117.98 119.97 1wnj s PHE 67 Ca 0.36 -0.51 -0.16 0.00 0.33 0.00 0.00 56.93 56.94 1wnj s PHE 67 Cb -0.22 -0.39 -0.00 0.00 -1.31 0.00 0.00 43.02 41.09 1wnj s PHE 67 CO 0.25 -0.09 0.39 0.99 1.83 0.00 0.00 175.22 178.59 1wnj s THR 68 N -1.44 5.14 0.03 0.12 2.01 -1.26 -0.95 115.64 119.28 1wnj s THR 68 Ca -0.10 -0.09 -0.24 0.00 0.31 0.00 0.00 61.69 61.58 1wnj s THR 68 Cb -0.10 -3.90 0.05 0.00 0.01 0.00 0.00 72.50 68.57 1wnj s THR 68 CO 0.00 -0.21 0.54 -0.89 -0.69 0.00 0.00 174.62 173.37 1wnj s THR 69 N 2.06 0.02 0.00 -0.82 2.01 -1.26 -4.96 115.64 112.70 1wnj s THR 69 Ca 0.12 -0.20 0.00 0.00 0.31 0.00 0.00 61.69 61.92 1wnj s THR 69 Cb -0.17 -0.95 0.00 0.00 0.01 0.00 0.00 72.50 71.39 1wnj s THR 69 CO 0.12 -0.11 0.00 0.61 -0.69 0.00 0.00 174.62 174.55 1wnj n GLY 70 N 0.54 2.55 2.77 4.40 0.00 -1.26 -4.19 105.19 110.00 1wnj n GLY 70 Ca -0.19 -2.09 -0.25 0.00 0.00 0.00 0.00 46.02 43.49 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 2.04 0.32 1.61 1.01 -1.26 -4.73 116.67 115.66 1wnj s ASP 71 Ca 0.00 -0.33 -0.02 0.00 0.71 0.00 0.00 52.55 52.90 1wnj s ASP 71 Cb 0.00 -0.52 -0.01 0.00 1.01 0.00 0.00 42.92 43.41 1wnj s ASP 71 CO 0.00 -0.22 0.42 0.00 0.21 0.00 0.00 175.17 175.58 1wnj s ALA 72 N 1.92 0.81 -2.00 5.23 0.00 -1.26 -5.02 121.76 121.44 1wnj s ALA 72 Ca 0.03 -1.52 0.06 0.00 0.00 0.00 0.00 51.96 50.53 1wnj s ALA 72 Cb -0.14 1.20 0.34 0.00 0.00 0.00 0.00 23.12 24.52 1wnj s ALA 72 CO -0.06 -0.77 0.82 -1.33 0.00 0.00 0.00 175.76 174.43 1wnj n MET 73 N -0.52 0.53 -4.11 0.00 2.81 -1.26 -4.71 117.12 109.86 1wnj n MET 73 Ca 0.01 0.00 -0.13 0.00 -1.81 0.00 0.00 57.70 55.78 1wnj n MET 73 Cb 0.62 -1.17 -0.06 0.00 -0.71 0.00 0.00 33.22 31.90 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 -1.65 0.47 0.97 7.83 0.01 -1.26 -5.16 113.70 114.91 1wnj s SER 74 Ca 0.08 -1.31 -0.11 0.00 1.31 0.00 0.00 55.95 55.92 1wnj s SER 74 Cb 0.04 0.56 0.17 0.00 0.21 0.00 0.00 66.02 67.00 1wnj s SER 74 CO 0.07 -1.11 1.10 -0.54 0.41 0.00 0.00 173.24 173.16 1wnj s LYS 75 N -3.67 0.62 0.29 12.44 1.02 -1.26 -4.89 119.74 124.29 1wnj s LYS 75 Ca 0.31 1.17 0.04 0.00 0.02 0.00 0.00 55.97 57.52 1wnj s LYS 75 Cb 0.02 -1.71 -0.06 0.00 -0.52 0.00 0.00 37.83 35.56 1wnj s LYS 75 CO 0.15 -2.78 0.02 1.03 -0.92 0.00 0.00 175.35 172.85 1wnj s ARG 76 N -4.67 1.55 0.01 1.68 1.81 -1.26 -4.93 118.95 113.14 1wnj s ARG 76 Ca 0.66 -1.83 0.03 0.00 -1.72 0.00 0.00 55.73 52.87 1wnj s ARG 76 Cb -0.22 -0.87 -0.01 0.00 -0.45 0.00 0.00 34.95 33.40 1wnj s ARG 76 CO 0.59 -0.11 -0.09 0.45 -0.68 0.00 0.00 175.30 175.46 1wnj s SER 77 N -3.43 1.09 0.24 0.23 0.15 -1.26 -4.43 113.70 106.29 1wnj s SER 77 Ca 0.33 -0.26 -0.01 0.00 0.70 0.00 0.00 55.95 56.71 1wnj s SER 77 Cb 0.07 -0.09 -0.03 0.00 -1.71 0.00 0.00 66.02 64.26 1wnj s SER 77 CO 0.13 0.05 0.21 -0.54 1.20 0.00 0.00 173.24 174.29 1wnj s LYS 78 N -0.57 1.37 -0.09 5.44 -0.14 -0.13 -4.81 119.74 120.81 1wnj s LYS 78 Ca 0.01 -1.67 -0.04 0.00 -1.36 0.00 0.00 55.97 52.90 1wnj s LYS 78 Cb -0.05 0.31 0.04 0.00 -1.68 0.00 0.00 37.83 36.45 1wnj s LYS 78 CO 0.00 -0.48 0.21 -0.06 -0.76 0.00 0.00 175.35 174.26 1wnj s PHE 79 N -3.96 -0.27 -0.20 3.18 0.40 -1.26 -0.59 117.98 115.27 1wnj s PHE 79 Ca 0.37 0.69 -0.00 0.00 -0.60 0.00 0.00 56.93 57.39 1wnj s PHE 79 Cb 0.05 0.00 0.02 0.00 0.51 0.00 0.00 43.02 43.60 1wnj s PHE 79 CO 0.15 -0.21 -0.15 0.00 0.70 0.00 0.00 175.22 175.71 1wnj s ALA 80 N 1.23 2.48 -0.39 5.36 0.00 0.10 -0.42 121.76 130.12 1wnj s ALA 80 Ca -0.09 -1.26 -0.25 0.00 0.00 0.00 0.00 51.96 50.35 1wnj s ALA 80 Cb -0.11 -1.36 0.02 0.00 0.00 0.00 0.00 23.12 21.67 1wnj s ALA 80 CO -0.08 -0.46 0.91 -1.17 0.00 0.00 0.00 175.76 174.97 1wnj s LEU 81 N 1.32 4.01 0.00 0.00 1.98 -1.22 -1.91 118.68 122.87 1wnj s LEU 81 Ca 0.04 0.44 -0.24 0.00 -2.89 0.00 0.00 54.13 51.47 1wnj s LEU 81 Cb -0.14 -3.22 -0.05 0.00 0.66 0.00 0.00 46.19 43.44 1wnj s LEU 81 CO -0.10 -0.89 0.75 -0.63 -1.89 0.00 0.00 176.35 173.59 1wnj s ILE 82 N 3.51 4.85 -0.17 6.68 1.09 0.78 -0.58 121.20 137.35 1wnj s ILE 82 Ca 0.37 1.57 -0.00 0.00 -1.10 0.00 0.00 60.65 61.49 1wnj s ILE 82 Cb -0.12 -4.09 0.00 0.00 -1.06 0.00 0.00 42.46 37.19 1wnj s ILE 82 CO 0.20 0.32 -0.15 -0.89 -0.10 0.00 0.00 174.94 174.33 1wnj s THR 83 N 0.27 2.64 -0.21 2.92 2.01 -1.09 -0.75 115.64 121.43 1wnj s THR 83 Ca 0.39 -0.76 -0.09 0.00 0.31 0.00 0.00 61.69 61.53 1wnj s THR 83 Cb -0.19 -2.13 -0.04 0.00 0.01 0.00 0.00 72.50 70.14 1wnj s THR 83 CO 0.21 0.51 0.11 0.86 -0.69 0.00 0.00 174.62 175.61 1wnj s TRP 84 N 1.04 3.27 -0.27 4.92 -0.11 0.47 -1.75 118.94 126.50 1wnj s TRP 84 Ca -0.01 0.09 -0.04 0.00 1.22 0.00 0.00 56.10 57.37 1wnj s TRP 84 Cb -0.15 -2.18 0.09 0.00 -1.50 0.00 0.00 33.47 29.74 1wnj s TRP 84 CO -0.04 0.07 0.11 0.42 -4.62 0.00 0.00 176.95 172.90 1wnj s ILE 85 N 0.78 0.10 0.07 5.86 1.01 -0.73 -0.76 121.20 127.53 1wnj s ILE 85 Ca 0.05 -0.76 -0.33 0.00 0.00 0.00 0.00 60.65 59.62 1wnj s ILE 85 Cb -0.13 -1.03 -0.12 0.00 0.01 0.00 0.00 42.46 41.19 1wnj s ILE 85 CO 0.02 -0.63 1.77 0.61 0.00 0.00 0.00 174.94 176.71 1wnj n GLY 86 N 5.18 1.44 0.00 6.18 0.00 -1.24 -4.11 105.19 112.64 1wnj n GLY 86 Ca -0.06 0.74 0.00 0.00 0.00 0.00 0.00 46.02 46.71 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 5.26 0.00 0.05 1.61 2.13 -1.03 -1.06 120.64 127.59 1wnj n GLU 87 Ca 0.19 0.15 -0.10 0.00 0.66 0.00 0.00 57.16 58.07 1wnj n GLU 87 Cb 0.32 -1.54 -0.13 0.00 0.27 0.00 0.00 31.44 30.36 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 0.10 -3.58 4.31 2.35 -1.87 -3.44 115.58 113.45 1wnj h ASN 88 Ca 0.00 -0.13 -0.52 0.00 -0.55 0.00 0.00 56.30 55.10 1wnj h ASN 88 Cb 0.08 -0.03 0.04 0.00 0.05 0.00 0.00 38.32 38.46 1wnj h ASN 88 CO 0.00 1.10 0.62 0.54 -1.65 0.00 0.00 177.43 178.05 1wnj s VAL 89 N -2.67 3.12 0.31 2.81 0.11 -0.23 -5.01 120.40 118.85 1wnj s VAL 89 Ca -0.02 1.00 0.01 0.00 -2.93 0.00 0.00 61.98 60.03 1wnj s VAL 89 Cb 0.09 -3.64 -0.02 0.00 -1.53 0.00 0.00 36.38 31.29 1wnj s VAL 89 CO 0.83 0.19 0.35 -0.55 -3.33 0.00 0.00 175.10 172.59 1wnj s SER 90 N -0.05 1.03 0.80 3.54 0.15 -1.26 -4.69 113.70 113.22 1wnj s SER 90 Ca 0.53 -1.54 0.00 0.00 0.70 0.00 0.00 55.95 55.64 1wnj s SER 90 Cb -0.37 0.58 0.00 0.00 -1.71 0.00 0.00 66.02 64.52 1wnj s SER 90 CO 0.42 -1.13 0.00 0.61 1.20 0.00 0.00 173.24 174.34 1wnj n GLY 91 N -0.53 1.56 0.31 9.45 0.00 -1.26 -3.13 105.19 111.58 1wnj n GLY 91 Ca 0.03 -0.60 0.01 0.00 0.00 0.00 0.00 46.02 45.46 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 0.75 -0.67 0.99 7.12 -2.00 -0.49 115.31 121.02 1wnj h LEU 92 Ca 0.00 0.03 0.01 0.00 0.13 0.00 0.00 57.88 58.04 1wnj h LEU 92 Cb 0.00 -0.13 -0.03 0.00 -0.53 0.00 0.00 40.66 39.97 1wnj h LEU 92 CO 0.00 0.47 0.44 1.56 -0.13 0.00 0.00 178.44 180.78 1wnj h GLN 93 N 0.88 0.87 -0.23 1.25 7.50 -1.97 0.18 115.11 123.59 1wnj h GLN 93 Ca 0.36 -0.05 -0.09 0.00 0.50 0.00 0.00 58.65 59.37 1wnj h GLN 93 Cb 0.21 -0.20 -0.00 0.00 0.05 0.00 0.00 27.48 27.54 1wnj h GLN 93 CO -0.19 0.57 -0.21 -0.09 -1.50 0.00 0.00 178.83 177.41 1wnj h ARG 94 N 0.89 0.55 -0.08 1.46 2.43 -1.42 -3.06 114.38 115.15 1wnj h ARG 94 Ca 0.25 -0.29 0.02 0.00 -0.81 0.00 0.00 59.98 59.16 1wnj h ARG 94 Cb -0.09 0.01 -0.00 0.00 -0.42 0.00 0.00 29.97 29.46 1wnj h ARG 94 CO -0.06 0.87 0.14 0.00 -1.51 0.00 0.00 179.97 179.41 1wnj h ALA 95 N 0.67 1.51 -0.22 2.80 0.00 -0.19 -2.39 119.26 121.44 1wnj h ALA 95 Ca 0.04 -0.00 0.06 0.00 0.00 0.00 0.00 54.91 55.00 1wnj h ALA 95 Cb 0.76 0.01 -0.07 0.00 0.00 0.00 0.00 17.79 18.49 1wnj h ALA 95 CO 0.05 -0.18 -0.27 0.87 0.00 0.00 0.00 179.25 179.72 1wnj h LYS 96 N 0.00 -0.28 -0.92 0.00 1.79 -0.58 0.14 116.57 116.72 1wnj h LYS 96 Ca 0.04 0.02 0.07 0.00 -2.18 0.00 0.00 60.65 58.60 1wnj h LYS 96 Cb 0.32 0.06 -0.06 0.00 -1.58 0.00 0.00 32.23 30.97 1wnj h LYS 96 CO -0.00 -0.19 0.58 1.15 -1.08 0.00 0.00 179.45 179.91 1wnj h THR 97 N -0.29 1.05 0.00 -0.16 2.02 -1.60 0.55 112.91 114.47 1wnj h THR 97 Ca 0.13 -0.36 0.00 0.00 0.77 0.00 0.00 66.41 66.95 1wnj h THR 97 Cb 0.49 -0.09 0.00 0.00 -1.74 0.00 0.00 68.15 66.81 1wnj h THR 97 CO -0.39 0.19 0.00 1.23 0.37 0.00 0.00 175.52 176.92 1wnj h GLY 98 N 1.05 0.00 0.00 2.16 0.00 -1.25 -0.88 103.07 104.14 1wnj h GLY 98 Ca 0.40 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.73 1wnj h GLY 98 CO -0.18 0.00 -1.60 2.41 0.00 0.00 0.00 176.54 177.17 1wnj n THR 99 N -2.89 0.00 -0.04 4.70 -1.04 0.53 -4.69 114.28 110.85 1wnj n THR 99 Ca -0.01 -0.34 0.02 0.00 -2.04 0.00 0.00 64.05 61.68 1wnj n THR 99 Cb 0.17 0.29 -0.14 0.00 -1.82 0.00 0.00 70.33 68.83 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 -1.97 0.76 -0.11 8.00 8.00 0.16 -4.50 116.55 126.89 1wnj n ASP 100 Ca -0.02 0.00 0.27 0.00 0.71 0.00 0.00 54.79 55.75 1wnj n ASP 100 Cb 0.43 1.48 0.71 0.00 -0.02 0.00 0.00 41.12 43.72 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 0.00 -0.45 -1.24 1.57 -1.42 0.16 116.57 115.18 1wnj h LYS 101 Ca -0.19 0.00 -0.04 0.00 -1.87 0.00 0.00 60.65 58.56 1wnj h LYS 101 Cb 1.33 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.62 1wnj h LYS 101 CO 0.01 0.00 0.13 0.00 -0.57 0.00 0.00 179.45 179.02 1wnj h THR 102 N 0.00 1.19 0.51 -0.16 1.03 -1.87 -0.88 112.91 112.73 1wnj h THR 102 Ca 0.38 -0.66 -0.02 0.00 -0.01 0.00 0.00 66.41 66.09 1wnj h THR 102 Cb 1.71 0.71 0.00 0.00 -1.07 0.00 0.00 68.15 69.50 1wnj h THR 102 CO -0.00 0.25 -0.24 -0.07 -0.01 0.00 0.00 175.52 175.44 1wnj h LEU 103 N 0.66 -0.58 -1.73 0.00 3.38 -0.99 0.18 115.31 116.23 1wnj h LEU 103 Ca 0.15 0.02 0.08 0.00 0.09 0.00 0.00 57.88 58.23 1wnj h LEU 103 Cb 0.22 0.15 -0.03 0.00 0.09 0.00 0.00 40.66 41.09 1wnj h LEU 103 CO -0.01 -0.39 0.34 1.62 0.09 0.00 0.00 178.44 180.09 1wnj h VAL 104 N -0.73 0.91 0.00 1.22 3.04 -1.61 0.19 116.25 119.27 1wnj h VAL 104 Ca -0.07 -0.11 -0.06 0.00 -1.01 0.00 0.00 66.70 65.45 1wnj h VAL 104 Cb 0.52 0.56 -0.01 0.00 -2.01 0.00 0.00 31.29 30.36 1wnj h VAL 104 CO 0.11 0.06 -0.29 0.50 -1.01 0.00 0.00 177.57 176.94 1wnj h LYS 105 N 0.32 0.00 0.00 4.17 3.64 -0.65 0.54 116.57 124.58 1wnj h LYS 105 Ca 0.23 0.00 -0.04 0.00 -1.27 0.00 0.00 60.65 59.57 1wnj h LYS 105 Cb 0.49 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.30 1wnj h LYS 105 CO -0.05 0.29 -0.18 0.93 -2.27 0.00 0.00 179.45 178.17 1wnj h GLU 106 N 0.00 0.00 0.00 1.90 4.39 0.15 -2.59 114.58 118.43 1wnj h GLU 106 Ca -0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 1wnj h GLU 106 Cb 0.68 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.33 1wnj h GLU 106 CO 0.04 0.18 -0.15 0.28 -1.16 0.00 0.00 179.01 178.20 1wnj h VAL 107 N 0.00 0.00 0.00 3.13 2.07 -1.35 -3.41 116.25 116.69 1wnj h VAL 107 Ca -0.00 -0.44 0.00 0.00 0.82 0.00 0.00 66.70 67.08 1wnj h VAL 107 Cb 0.36 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.13 1wnj h VAL 107 CO 0.02 0.00 0.00 0.52 0.02 0.00 0.00 177.57 178.13 1wnj n VAL 108 N -3.27 0.28 0.07 2.57 0.31 0.12 -4.59 118.33 113.82 1wnj n VAL 108 Ca -0.02 0.00 0.21 0.00 -0.01 0.00 0.00 64.34 64.52 1wnj n VAL 108 Cb 0.08 -0.56 0.74 0.00 -0.91 0.00 0.00 33.84 33.18 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 1.08 0.00 -3.99 5.55 4.20 -1.70 -3.31 115.11 116.94 1wnj h GLN 109 Ca 0.00 0.00 -0.74 0.00 0.06 0.00 0.00 58.65 57.97 1wnj h GLN 109 Cb 0.33 0.00 -0.29 0.00 0.30 0.00 0.00 27.48 27.82 1wnj h GLN 109 CO 0.00 0.00 -0.21 1.21 -0.67 0.00 0.00 178.83 179.16 1wnj s ASN 110 N -5.30 6.00 0.15 1.46 3.84 -1.26 -5.02 114.94 114.82 1wnj s ASN 110 Ca -0.04 -2.31 -0.12 0.00 0.21 0.00 0.00 52.86 50.59 1wnj s ASN 110 Cb 0.16 -2.07 0.01 0.00 -0.55 0.00 0.00 41.25 38.80 1wnj s ASN 110 CO 0.56 -0.62 0.35 0.72 -2.79 0.00 0.00 177.10 175.32 1wnj s PHE 111 N 0.77 0.12 -0.01 0.43 -0.71 -1.25 -4.91 117.98 112.42 1wnj s PHE 111 Ca 0.11 -0.48 -0.06 0.00 -1.04 0.00 0.00 56.93 55.46 1wnj s PHE 111 Cb -0.21 0.12 -0.03 0.00 -1.21 0.00 0.00 43.02 41.69 1wnj s PHE 111 CO -0.03 -0.74 0.55 0.00 -1.34 0.00 0.00 175.22 173.66 1wnj h ALA 112 N 2.45 -0.52 -1.72 1.99 0.00 -1.11 -3.47 119.26 116.90 1wnj h ALA 112 Ca -0.32 -0.05 0.24 0.00 0.00 0.00 0.00 54.91 54.78 1wnj h ALA 112 Cb 1.24 0.08 -0.15 0.00 0.00 0.00 0.00 17.79 18.95 1wnj h ALA 112 CO 0.46 -0.50 0.72 0.15 0.00 0.00 0.00 179.25 180.08 1wnj s LYS 113 N -2.47 0.52 0.76 0.00 3.01 -1.24 -5.04 119.74 115.28 1wnj s LYS 113 Ca -0.03 -0.23 -0.07 0.00 -1.01 0.00 0.00 55.97 54.62 1wnj s LYS 113 Cb 0.00 0.21 0.10 0.00 -1.01 0.00 0.00 37.83 37.14 1wnj s LYS 113 CO 0.09 -0.23 1.07 -1.83 0.51 0.00 0.00 175.35 174.96 1wnj s GLU 114 N -2.65 1.77 0.15 1.68 1.03 -1.26 -3.44 118.70 115.98 1wnj s GLU 114 Ca 0.10 -0.46 0.06 0.00 0.03 0.00 0.00 54.97 54.70 1wnj s GLU 114 Cb 0.00 -2.14 -0.04 0.00 -0.80 0.00 0.00 34.13 31.16 1wnj s GLU 114 CO -0.05 -1.52 -0.13 0.12 -1.33 0.00 0.00 175.26 172.36 1wnj s PHE 115 N -3.36 1.41 -0.16 4.83 2.19 0.25 -4.83 117.98 118.31 1wnj s PHE 115 Ca 0.64 -0.63 0.00 0.00 0.33 0.00 0.00 56.93 57.28 1wnj s PHE 115 Cb -0.08 -0.71 0.00 0.00 -1.31 0.00 0.00 43.02 40.92 1wnj s PHE 115 CO 0.46 0.17 -0.16 0.08 1.83 0.00 0.00 175.22 177.60 1wnj s VAL 116 N -2.69 2.56 -0.07 3.12 1.01 -1.26 -2.67 120.40 120.41 1wnj s VAL 116 Ca 0.14 -0.80 0.01 0.00 0.00 0.00 0.00 61.98 61.33 1wnj s VAL 116 Cb -0.02 -2.09 0.02 0.00 0.00 0.00 0.00 36.38 34.30 1wnj s VAL 116 CO 0.03 0.51 -0.07 -0.63 0.00 0.00 0.00 175.10 174.95 1wnj s ILE 117 N 0.97 0.77 0.00 2.22 1.01 -0.72 -4.97 121.20 120.49 1wnj s ILE 117 Ca -0.02 -0.22 0.00 0.00 0.00 0.00 0.00 60.65 60.41 1wnj s ILE 117 Cb -0.15 -0.78 0.00 0.00 0.01 0.00 0.00 42.46 41.54 1wnj s ILE 117 CO -0.03 0.29 0.40 -1.54 0.00 0.00 0.00 174.94 174.06 1wnj n SER 118 N 4.29 0.75 -3.87 3.58 3.41 -1.26 -1.78 113.62 118.74 1wnj n SER 118 Ca -0.20 -1.08 -0.09 0.00 -0.26 0.00 0.00 58.87 57.24 1wnj n SER 118 Cb 0.51 0.00 -0.08 0.00 -0.26 0.00 0.00 64.21 64.38 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 0.12 0.24 4.04 2.15 -1.26 -2.46 116.67 119.42 1wnj s ASP 119 Ca 0.00 -0.58 -0.04 0.00 0.43 0.00 0.00 52.55 52.36 1wnj s ASP 119 Cb 0.00 0.31 0.39 0.00 -0.30 0.00 0.00 42.92 43.32 1wnj s ASP 119 CO 0.00 -0.65 1.82 -0.09 -0.17 0.00 0.00 175.17 176.08 1wnj h ARG 120 N 3.06 0.80 0.00 4.34 2.43 -1.98 -0.62 114.38 122.41 1wnj h ARG 120 Ca -0.33 -0.05 -0.00 0.00 -0.81 0.00 0.00 59.98 58.79 1wnj h ARG 120 Cb 1.19 -0.18 -0.00 0.00 -0.42 0.00 0.00 29.97 30.56 1wnj h ARG 120 CO 0.54 0.53 -0.02 0.87 -1.51 0.00 0.00 179.97 180.38 1wnj h LYS 121 N 0.82 0.00 0.00 0.20 1.79 -1.98 -0.95 116.57 116.45 1wnj h LYS 121 Ca 0.40 0.00 -0.09 0.00 -2.18 0.00 0.00 60.65 58.77 1wnj h LYS 121 Cb 0.33 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 30.97 1wnj h LYS 121 CO -0.23 0.02 -0.69 1.49 -1.08 0.00 0.00 179.45 178.95 1wnj h GLU 122 N 0.00 0.00 0.00 3.15 4.81 -1.57 -3.34 114.58 117.63 1wnj h GLU 122 Ca -0.00 0.00 -0.06 0.00 -0.13 0.00 0.00 59.36 59.17 1wnj h GLU 122 Cb 0.03 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.40 1wnj h GLU 122 CO 0.00 0.33 -0.30 1.25 -0.73 0.00 0.00 179.01 179.57 1wnj h LEU 123 N 0.00 0.00 -9.34 1.64 7.12 -0.02 -3.46 115.31 111.26 1wnj h LEU 123 Ca -0.04 0.00 -0.54 0.00 0.13 0.00 0.00 57.88 57.43 1wnj h LEU 123 Cb 1.34 0.00 -0.00 0.00 -0.53 0.00 0.00 40.66 41.47 1wnj h LEU 123 CO 0.04 0.30 0.95 -1.61 -0.13 0.00 0.00 178.44 177.99 1wnj s GLU 124 N -3.35 4.23 0.49 1.25 2.02 -1.08 -4.92 118.70 117.34 1wnj s GLU 124 Ca 0.03 2.08 0.27 0.00 0.02 0.00 0.00 54.97 57.36 1wnj s GLU 124 Cb 0.09 -3.72 1.34 0.00 0.10 0.00 0.00 34.13 31.94 1wnj s GLU 124 CO 0.68 -0.70 1.86 0.93 0.02 0.00 0.00 175.26 178.05 1wnj h GLU 125 N 8.46 0.15 -0.52 1.61 4.39 -1.94 -2.94 114.58 123.79 1wnj h GLU 125 Ca -0.38 -0.01 0.10 0.00 0.34 0.00 0.00 59.36 59.41 1wnj h GLU 125 Cb 1.18 -0.03 -0.03 0.00 -0.10 0.00 0.00 28.75 29.76 1wnj h GLU 125 CO 0.93 0.10 0.35 0.22 -1.16 0.00 0.00 179.01 179.45 1wnj h ASP 126 N 0.16 0.23 0.00 1.42 3.58 -1.98 -0.66 116.42 119.17 1wnj h ASP 126 Ca 0.47 0.01 -0.03 0.00 0.42 0.00 0.00 57.03 57.90 1wnj h ASP 126 Cb 1.61 -0.04 -0.01 0.00 1.72 0.00 0.00 39.33 42.61 1wnj h ASP 126 CO -0.09 0.14 -1.63 2.22 -2.88 0.00 0.00 179.24 177.00 1wnj n PHE 127 N -4.45 0.00 -0.24 0.28 -1.74 -1.12 -4.37 117.46 105.82 1wnj n PHE 127 Ca 0.08 0.00 0.08 0.00 -0.56 0.00 0.00 57.45 57.06 1wnj n PHE 127 Cb 0.40 -0.35 0.35 0.00 1.52 0.00 0.00 39.48 41.40 1wnj n PHE 127 CO 0.00 0.00 0.00 0.82 -0.56 0.00 0.00 176.76 177.02 1wnj h ILE 128 N 0.00 0.95 0.29 1.97 2.04 -1.30 0.18 117.51 121.64 1wnj h ILE 128 Ca -0.05 -0.26 -0.01 0.00 1.00 0.00 0.00 64.86 65.54 1wnj h ILE 128 Cb 0.78 0.11 -0.01 0.00 -0.74 0.00 0.00 36.82 36.96 1wnj h ILE 128 CO 0.00 0.14 -0.19 0.11 0.00 0.00 0.00 178.15 178.21 1wnj h LYS 129 N 0.77 -0.45 -0.13 2.37 1.57 -1.34 0.11 116.57 119.48 1wnj h LYS 129 Ca 0.38 0.03 -0.05 0.00 -1.87 0.00 0.00 60.65 59.14 1wnj h LYS 129 Cb 0.43 0.10 -0.01 0.00 0.08 0.00 0.00 32.23 32.84 1wnj h LYS 129 CO -0.15 -0.30 -0.16 1.03 -0.57 0.00 0.00 179.45 179.30 1wnj h SER 130 N -0.47 0.20 0.22 0.86 0.87 -1.43 0.01 113.55 113.80 1wnj h SER 130 Ca -0.03 -0.04 -0.01 0.00 -1.23 0.00 0.00 61.79 60.48 1wnj h SER 130 Cb 0.40 -0.05 0.00 0.00 -0.44 0.00 0.00 62.40 62.31 1wnj h SER 130 CO 0.02 0.38 -0.10 -0.08 -0.53 0.00 0.00 176.83 176.51 1wnj h GLU 131 N 0.19 -0.28 -0.45 2.24 4.57 -0.41 -0.42 114.58 120.03 1wnj h GLU 131 Ca 0.04 0.02 -0.01 0.00 -1.18 0.00 0.00 59.36 58.23 1wnj h GLU 131 Cb 0.41 0.06 -0.02 0.00 -0.16 0.00 0.00 28.75 29.04 1wnj h GLU 131 CO 0.03 0.00 0.25 -0.07 -1.18 0.00 0.00 179.01 178.03 1wnj h LEU 132 N -0.56 0.54 0.27 1.64 3.38 -0.53 0.68 115.31 120.73 1wnj h LEU 132 Ca -0.03 -0.03 -0.01 0.00 0.09 0.00 0.00 57.88 57.89 1wnj h LEU 132 Cb 0.41 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 41.03 1wnj h LEU 132 CO 0.05 0.44 -0.13 0.11 0.09 0.00 0.00 178.44 179.00 1wnj h LYS 133 N 0.62 -0.35 -0.10 1.13 1.57 -0.81 0.43 116.57 119.07 1wnj h LYS 133 Ca 0.16 0.02 0.04 0.00 -1.87 0.00 0.00 60.65 59.01 1wnj h LYS 133 Cb 0.01 0.08 -0.05 0.00 0.08 0.00 0.00 32.23 32.36 1wnj h LYS 133 CO -0.03 -0.16 -0.19 0.87 -0.57 0.00 0.00 179.45 179.38 1wnj h LYS 134 N -0.47 -0.24 0.00 3.15 1.79 -0.53 -2.75 116.57 117.52 1wnj h LYS 134 Ca -0.04 0.02 -0.05 0.00 -2.18 0.00 0.00 60.65 58.40 1wnj h LYS 134 Cb 0.35 0.06 -0.01 0.00 -1.58 0.00 0.00 32.23 31.05 1wnj h LYS 134 CO 0.06 -0.16 -0.23 0.00 -1.08 0.00 0.00 179.45 178.04 1wnj h ALA 135 N 0.74 1.24 -2.30 3.86 0.00 -0.82 -3.44 119.26 118.54 1wnj h ALA 135 Ca 0.09 -0.21 -0.55 0.00 0.00 0.00 0.00 54.91 54.24 1wnj h ALA 135 Cb 0.38 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 1wnj h ALA 135 CO -0.25 0.29 0.92 0.20 0.00 0.00 0.00 179.25 180.42 1wnj s GLY 136 N -4.26 1.72 0.19 0.00 0.00 0.14 -5.01 107.32 100.10 1wnj s GLY 136 Ca -0.02 0.81 -0.01 0.00 0.00 0.00 0.00 44.72 45.51 1wnj s GLY 136 CO 0.64 2.66 0.11 -0.32 0.00 0.00 0.00 173.10 176.20 1wnj s GLY 137 N 2.32 1.39 -0.04 0.20 0.00 -1.26 -4.95 107.32 104.97 1wnj s GLY 137 Ca 0.65 -1.68 -0.34 0.00 0.00 0.00 0.00 44.72 43.35 1wnj s GLY 137 CO 0.25 -1.42 1.81 0.00 0.00 0.00 0.00 173.10 173.74 1wnj n ALA 138 N -0.26 0.92 -3.31 3.20 0.00 -1.26 -4.96 120.51 114.84 1wnj n ALA 138 Ca 0.00 0.32 -0.06 0.00 0.00 0.00 0.00 53.44 53.70 1wnj n ALA 138 Cb 0.66 -2.46 -0.06 0.00 0.00 0.00 0.00 19.45 17.58 1wnj n ALA 138 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.50 178.71 1wnj s ASN 139 N 3.40 -0.15 -0.44 0.00 2.47 -1.26 -5.07 114.94 113.89 1wnj s ASN 139 Ca 0.90 0.39 0.07 0.00 0.42 0.00 0.00 52.86 54.65 1wnj s ASN 139 Cb -0.70 1.37 0.24 0.00 -1.45 0.00 0.00 41.25 40.70 1wnj s ASN 139 CO 0.49 -0.29 0.53 -1.22 -3.72 0.00 0.00 177.10 172.89 1wnj n TYR 140 N 5.38 0.25 -2.11 0.43 4.01 -1.26 -5.09 117.16 118.77 1wnj n TYR 140 Ca -0.03 -3.64 -0.43 0.00 -0.16 0.00 0.00 57.90 53.65 1wnj n TYR 140 Cb 0.50 -0.31 -0.03 0.00 -0.31 0.00 0.00 39.34 39.20 1wnj n TYR 140 CO 0.00 0.00 0.00 0.34 -0.46 0.00 0.00 176.86 176.74 1wnj s ASP 141 N -1.23 6.36 -0.33 7.72 2.15 -1.26 -4.94 116.67 125.14 1wnj s ASP 141 Ca 0.35 1.61 -0.29 0.00 0.43 0.00 0.00 52.55 54.65 1wnj s ASP 141 Cb 0.15 -2.53 -0.00 0.00 -0.30 0.00 0.00 42.92 40.23 1wnj s ASP 141 CO -0.11 -1.28 1.43 0.00 -0.17 0.00 0.00 175.17 175.04 1wnj s ALA 142 N 5.27 3.20 0.01 3.66 0.00 -1.26 -4.99 121.76 127.66 1wnj s ALA 142 Ca 0.72 0.08 0.03 0.00 0.00 0.00 0.00 51.96 52.79 1wnj s ALA 142 Cb -0.25 -3.86 -0.01 0.00 0.00 0.00 0.00 23.12 19.00 1wnj s ALA 142 CO 0.29 -2.08 -0.10 -0.65 0.00 0.00 0.00 175.76 173.23 1wnj s GLN 143 N 4.62 0.72 -1.05 0.00 -0.21 -1.26 -4.86 119.66 117.62 1wnj s GLN 143 Ca 0.62 -0.49 -0.00 0.00 0.02 0.00 0.00 55.36 55.51 1wnj s GLN 143 Cb -0.17 -0.67 0.00 0.00 1.00 0.00 0.00 33.01 33.17 1wnj s GLN 143 CO 0.28 0.17 0.87 2.41 -2.12 0.00 0.00 175.29 176.91 1wnj n THR 144 N 2.40 -5.24 0.37 -0.19 -1.04 -1.26 -5.31 114.28 104.02 1wnj n THR 144 Ca -0.16 -0.44 0.04 0.00 -2.04 0.00 0.00 64.05 61.46 1wnj n THR 144 Cb 0.56 -4.68 0.04 0.00 -1.82 0.00 0.00 70.33 64.43 1wnj n THR 144 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81