#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 3.93 -0.48 -0.61 1.01 -1.26 -4.76 121.20 119.03 1wnj s ILE 2 Ca 0.00 -0.67 0.06 0.00 0.00 0.00 0.00 60.65 60.04 1wnj s ILE 2 Cb 0.00 -5.03 0.18 0.00 0.01 0.00 0.00 42.46 37.62 1wnj s ILE 2 CO 0.00 -1.91 0.62 -0.60 0.00 0.00 0.00 174.94 173.05 1wnj s ARG 3 N 4.96 1.01 0.30 2.79 3.52 -1.26 -5.15 118.95 125.11 1wnj s ARG 3 Ca 0.44 -1.23 -0.00 0.00 -0.13 0.00 0.00 55.73 54.81 1wnj s ARG 3 Cb -0.01 -0.36 -0.02 0.00 -1.56 0.00 0.00 34.95 33.00 1wnj s ARG 3 CO -0.07 -1.33 0.34 0.00 -0.81 0.00 0.00 175.30 173.43 1wnj s MET 4 N 0.78 1.67 -0.38 5.12 0.23 -1.26 -5.03 119.30 120.44 1wnj s MET 4 Ca 0.29 -1.76 0.13 0.00 -1.03 0.00 0.00 55.69 53.32 1wnj s MET 4 Cb -0.00 0.37 0.39 0.00 -1.53 0.00 0.00 34.83 34.06 1wnj s MET 4 CO -0.08 -0.65 0.84 0.00 -2.03 0.00 0.00 175.02 173.10 1wnj n ALA 5 N -0.50 2.84 -2.26 3.16 0.00 -1.26 -5.09 120.51 117.40 1wnj n ALA 5 Ca 0.03 -3.47 -0.14 0.00 0.00 0.00 0.00 53.44 49.86 1wnj n ALA 5 Cb 0.63 -0.90 -0.10 0.00 0.00 0.00 0.00 19.45 19.08 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 -2.99 0.71 0.43 0.00 2.01 -1.26 -5.11 115.64 109.44 1wnj s THR 6 Ca 0.37 -1.99 0.03 0.00 0.31 0.00 0.00 61.69 60.41 1wnj s THR 6 Cb 0.38 -2.21 -0.02 0.00 0.01 0.00 0.00 72.50 70.66 1wnj s THR 6 CO -0.05 -0.39 0.11 -0.54 -0.69 0.00 0.00 174.62 173.05 1wnj s LYS 7 N -3.92 2.00 0.04 4.92 1.02 -0.45 -5.05 119.74 118.29 1wnj s LYS 7 Ca 0.26 -2.24 0.01 0.00 0.02 0.00 0.00 55.97 54.03 1wnj s LYS 7 Cb 0.06 -0.79 -0.02 0.00 -0.52 0.00 0.00 37.83 36.56 1wnj s LYS 7 CO 0.06 -0.47 -0.05 0.96 -0.92 0.00 0.00 175.35 174.93 1wnj s ILE 8 N -3.13 0.32 -1.11 2.17 -0.00 -1.26 -3.73 121.20 114.45 1wnj s ILE 8 Ca 0.20 -1.11 -0.08 0.00 -0.00 0.00 0.00 60.65 59.66 1wnj s ILE 8 Cb 0.02 -0.58 0.28 0.00 -0.00 0.00 0.00 42.46 42.19 1wnj s ILE 8 CO 0.12 -0.51 1.21 -0.67 -0.00 0.00 0.00 174.94 175.09 1wnj n ASP 9 N 1.34 5.73 0.29 4.36 -0.08 -1.23 -4.85 116.55 122.11 1wnj n ASP 9 Ca -0.22 -3.12 0.16 0.00 -1.51 0.00 0.00 54.79 50.09 1wnj n ASP 9 Cb 0.56 -1.36 0.91 0.00 2.34 0.00 0.00 41.12 43.57 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 6.37 0.00 0.68 -0.67 3.11 -1.97 -0.64 116.57 123.45 1wnj h LYS 10 Ca 0.19 0.00 -0.03 0.00 -2.81 0.00 0.00 60.65 57.99 1wnj h LYS 10 Cb 0.81 0.00 0.01 0.00 -1.00 0.00 0.00 32.23 32.05 1wnj h LYS 10 CO 1.10 0.03 -0.33 0.93 -2.81 0.00 0.00 179.45 178.37 1wnj h GLU 11 N 0.00 -0.88 -0.46 1.90 5.08 -1.98 0.77 114.58 119.01 1wnj h GLU 11 Ca -0.00 0.06 -0.05 0.00 -1.00 0.00 0.00 59.36 58.37 1wnj h GLU 11 Cb 0.10 0.20 -0.02 0.00 0.50 0.00 0.00 28.75 29.54 1wnj h GLU 11 CO 0.00 -0.58 0.11 0.00 -1.00 0.00 0.00 179.01 177.54 1wnj h ALA 12 N -1.23 0.60 -0.40 3.43 0.00 -1.93 -0.78 119.26 118.95 1wnj h ALA 12 Ca -0.09 -0.20 -0.10 0.00 0.00 0.00 0.00 54.91 54.52 1wnj h ALA 12 Cb 0.71 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.30 1wnj h ALA 12 CO 0.15 0.29 -0.15 0.00 0.00 0.00 0.00 179.25 179.55 1wnj h ARG 14 N 0.66 0.65 -0.07 0.00 2.43 -0.53 -2.19 114.38 115.32 1wnj h ARG 14 Ca 0.11 -0.13 0.02 0.00 -0.81 0.00 0.00 59.98 59.17 1wnj h ARG 14 Cb 0.62 -0.10 -0.02 0.00 -0.42 0.00 0.00 29.97 30.05 1wnj h ARG 14 CO 0.04 0.62 -0.06 0.00 -1.51 0.00 0.00 179.97 179.06 1wnj h ALA 15 N 1.45 0.00 -0.28 2.80 0.00 -0.43 0.22 119.26 123.02 1wnj h ALA 15 Ca 0.14 0.03 -0.06 0.00 0.00 0.00 0.00 54.91 55.02 1wnj h ALA 15 Cb 0.30 0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.21 1wnj h ALA 15 CO 0.00 -0.53 -0.07 0.00 0.00 0.00 0.00 179.25 178.66 1wnj h ALA 16 N 0.99 0.38 -1.00 0.00 0.00 -1.47 -3.03 119.26 115.13 1wnj h ALA 16 Ca 0.05 -0.28 0.19 0.00 0.00 0.00 0.00 54.91 54.88 1wnj h ALA 16 Cb 0.15 -0.10 -0.10 0.00 0.00 0.00 0.00 17.79 17.74 1wnj h ALA 16 CO -0.12 0.19 0.61 -0.92 0.00 0.00 0.00 179.25 179.02 1wnj h TYR 17 N 0.29 1.00 -0.48 0.00 5.03 -0.98 -1.85 116.97 119.99 1wnj h TYR 17 Ca 0.07 0.03 -0.07 0.00 2.58 0.00 0.00 58.73 61.34 1wnj h TYR 17 Cb 0.54 -0.30 -0.02 0.00 1.55 0.00 0.00 36.73 38.50 1wnj h TYR 17 CO 0.05 0.23 0.02 -0.97 -1.32 0.00 0.00 178.16 176.17 1wnj h ASN 18 N 0.72 0.81 0.45 -2.11 -1.24 -0.45 0.50 115.58 114.26 1wnj h ASN 18 Ca 0.57 -0.29 -0.02 0.00 0.71 0.00 0.00 56.30 57.26 1wnj h ASN 18 Cb 0.94 -0.22 0.00 0.00 0.73 0.00 0.00 38.32 39.77 1wnj h ASN 18 CO -0.35 0.91 -0.22 -0.07 -1.29 0.00 0.00 177.43 176.41 1wnj h LEU 19 N 0.69 -0.51 -1.39 0.34 4.07 -1.39 -1.94 115.31 115.19 1wnj h LEU 19 Ca 0.14 -0.03 0.11 0.00 0.08 0.00 0.00 57.88 58.18 1wnj h LEU 19 Cb 0.47 0.13 -0.05 0.00 1.08 0.00 0.00 40.66 42.29 1wnj h LEU 19 CO 0.02 -0.29 0.52 0.58 -1.08 0.00 0.00 178.44 178.18 1wnj h VAL 20 N -0.70 0.91 -0.54 1.22 2.07 -1.25 -0.44 116.25 117.52 1wnj h VAL 20 Ca -0.06 -0.23 -0.08 0.00 0.82 0.00 0.00 66.70 67.15 1wnj h VAL 20 Cb 0.51 0.19 -0.02 0.00 -1.52 0.00 0.00 31.29 30.45 1wnj h VAL 20 CO 0.10 0.12 -0.00 -0.09 0.02 0.00 0.00 177.57 177.72 1wnj h ARG 21 N 0.66 0.91 -6.24 1.57 2.43 -0.71 -3.43 114.38 109.59 1wnj h ARG 21 Ca 0.37 -0.27 -0.56 0.00 -0.81 0.00 0.00 59.98 58.71 1wnj h ARG 21 Cb 0.54 -0.10 -0.03 0.00 -0.42 0.00 0.00 29.97 29.96 1wnj h ARG 21 CO -0.14 0.91 0.76 0.34 -1.51 0.00 0.00 179.97 180.33 1wnj s ASP 22 N -6.62 7.04 0.55 -3.80 2.15 -0.17 -4.90 116.67 110.93 1wnj s ASP 22 Ca -0.10 1.71 0.35 0.00 0.43 0.00 0.00 52.55 54.94 1wnj s ASP 22 Cb 0.14 -2.55 1.58 0.00 -0.30 0.00 0.00 42.92 41.79 1wnj s ASP 22 CO 0.83 -0.63 2.05 0.44 -0.17 0.00 0.00 175.17 177.68 1wnj h ASP 23 N 7.66 0.00 1.07 -0.34 3.32 -1.82 -2.08 116.42 124.23 1wnj h ASP 23 Ca -0.30 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.75 1wnj h ASP 23 Cb 1.13 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.68 1wnj h ASP 23 CO 0.91 0.00 -0.05 0.61 -1.72 0.00 0.00 179.24 179.00 1wnj n GLY 24 N -0.24 -1.53 3.77 2.75 0.00 -1.26 -4.82 105.19 103.86 1wnj n GLY 24 Ca -0.00 -0.10 -0.38 0.00 0.00 0.00 0.00 46.02 45.53 1wnj n GLY 24 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1wnj s SER 25 N -3.39 6.93 0.24 1.61 0.15 -0.78 -4.92 113.70 113.53 1wnj s SER 25 Ca 0.13 2.18 0.24 0.00 0.70 0.00 0.00 55.95 59.20 1wnj s SER 25 Cb 0.17 -2.61 0.94 0.00 -1.71 0.00 0.00 66.02 62.82 1wnj s SER 25 CO 0.56 -0.38 1.73 0.00 1.20 0.00 0.00 173.24 176.35 1wnj n ALA 26 N 0.47 1.81 -2.31 5.45 0.00 -1.26 -4.72 120.51 119.94 1wnj n ALA 26 Ca 0.02 0.06 -0.39 0.00 0.00 0.00 0.00 53.44 53.13 1wnj n ALA 26 Cb 0.47 -1.41 -0.06 0.00 0.00 0.00 0.00 19.45 18.46 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 -3.26 4.69 -0.03 0.00 1.01 -1.26 -4.44 120.40 117.12 1wnj s VAL 27 Ca 0.06 1.50 0.03 0.00 0.00 0.00 0.00 61.98 63.57 1wnj s VAL 27 Cb 0.10 -4.05 -0.05 0.00 0.00 0.00 0.00 36.38 32.39 1wnj s VAL 27 CO 0.44 0.44 0.03 2.30 0.00 0.00 0.00 175.10 178.31 1wnj n ILE 28 N 2.37 0.18 -4.21 2.22 -6.64 0.28 -4.53 119.36 109.03 1wnj n ILE 28 Ca -0.05 -0.13 -0.17 0.00 -1.77 0.00 0.00 62.75 60.63 1wnj n ILE 28 Cb 0.50 -0.56 -0.11 0.00 -1.44 0.00 0.00 39.64 38.03 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 -2.13 1.25 0.07 4.28 1.48 -0.45 -0.52 118.94 122.91 1wnj s TRP 29 Ca -0.02 -0.58 -0.01 0.00 -1.06 0.00 0.00 56.10 54.44 1wnj s TRP 29 Cb 0.01 -0.67 -0.04 0.00 -1.16 0.00 0.00 33.47 31.62 1wnj s TRP 29 CO 0.15 0.08 -0.02 0.08 -4.06 0.00 0.00 176.95 173.18 1wnj s VAL 30 N -2.12 0.27 0.17 -0.66 1.01 0.09 -0.76 120.40 118.40 1wnj s VAL 30 Ca 0.06 -1.85 0.10 0.00 0.00 0.00 0.00 61.98 60.29 1wnj s VAL 30 Cb -0.05 -1.64 -0.04 0.00 0.00 0.00 0.00 36.38 34.65 1wnj s VAL 30 CO 0.02 -0.89 -0.22 0.42 0.00 0.00 0.00 175.10 174.43 1wnj s THR 31 N -3.90 2.08 -0.13 3.92 -4.23 -0.05 -0.88 115.64 112.46 1wnj s THR 31 Ca 0.11 -1.91 0.02 0.00 -1.18 0.00 0.00 61.69 58.72 1wnj s THR 31 Cb 0.08 -1.94 0.02 0.00 1.34 0.00 0.00 72.50 71.99 1wnj s THR 31 CO -0.07 -0.16 -0.17 -0.36 -0.54 0.00 0.00 174.62 173.31 1wnj s PHE 32 N -1.69 2.26 0.51 3.99 0.08 0.04 -0.64 117.98 122.53 1wnj s PHE 32 Ca 0.17 -1.15 0.07 0.00 0.12 0.00 0.00 56.93 56.14 1wnj s PHE 32 Cb -0.08 -1.60 0.03 0.00 -0.57 0.00 0.00 43.02 40.81 1wnj s PHE 32 CO 0.08 -0.57 0.49 0.15 -0.10 0.00 0.00 175.22 175.27 1wnj s LYS 33 N 1.05 2.36 0.15 0.44 -0.14 0.42 -2.95 119.74 121.07 1wnj s LYS 33 Ca -0.04 -1.78 0.09 0.00 -1.36 0.00 0.00 55.97 52.88 1wnj s LYS 33 Cb -0.15 -2.32 -0.04 0.00 -1.68 0.00 0.00 37.83 33.64 1wnj s LYS 33 CO -0.04 -0.55 -0.13 0.71 -0.76 0.00 0.00 175.35 174.58 1wnj s TYR 34 N -2.65 2.60 -0.13 3.18 1.51 -1.26 -0.70 117.35 119.89 1wnj s TYR 34 Ca 0.45 -0.23 -0.05 0.00 -1.01 0.00 0.00 57.07 56.22 1wnj s TYR 34 Cb -0.03 -1.32 0.06 0.00 -0.11 0.00 0.00 41.96 40.56 1wnj s TYR 34 CO 0.28 0.46 0.28 0.34 -1.11 0.00 0.00 175.55 175.80 1wnj s ASP 35 N -2.52 0.02 0.00 2.29 2.15 -0.45 -4.86 116.67 113.30 1wnj s ASP 35 Ca 0.22 0.63 0.00 0.00 0.43 0.00 0.00 52.55 53.83 1wnj s ASP 35 Cb -0.10 0.66 0.00 0.00 -0.30 0.00 0.00 42.92 43.19 1wnj s ASP 35 CO 0.13 -0.21 0.00 0.61 -0.17 0.00 0.00 175.17 175.53 1wnj n GLY 36 N 4.89 0.24 0.89 2.66 0.00 -1.26 -0.63 105.19 111.98 1wnj n GLY 36 Ca -0.14 0.51 0.03 0.00 0.00 0.00 0.00 46.02 46.42 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 1.41 0.82 -4.10 1.61 3.41 -1.26 -5.11 113.62 110.40 1wnj n SER 37 Ca 0.00 -2.30 -0.11 0.00 -0.26 0.00 0.00 58.87 56.21 1wnj n SER 37 Cb 0.00 -0.30 -0.08 0.00 -0.26 0.00 0.00 64.21 63.58 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 0.00 -0.07 6.66 -1.32 0.19 -1.35 115.64 119.15 1wnj s THR 38 Ca 0.21 -1.71 -0.11 0.00 -1.21 0.00 0.00 61.69 58.87 1wnj s THR 38 Cb 0.23 -2.34 -0.05 0.00 -1.51 0.00 0.00 72.50 68.83 1wnj s THR 38 CO -0.08 -0.01 0.28 -0.63 -2.21 0.00 0.00 174.62 171.97 1wnj s ILE 39 N -4.09 5.27 0.05 5.08 -1.09 -1.24 -1.34 121.20 123.83 1wnj s ILE 39 Ca 0.31 0.54 0.05 0.00 -2.23 0.00 0.00 60.65 59.31 1wnj s ILE 39 Cb 0.03 -3.57 -0.02 0.00 -1.58 0.00 0.00 42.46 37.32 1wnj s ILE 39 CO 0.10 0.57 -0.14 0.68 -1.23 0.00 0.00 174.94 174.92 1wnj s VAL 40 N -0.81 1.07 0.30 2.92 -7.23 0.12 -3.47 120.40 113.30 1wnj s VAL 40 Ca 0.19 -1.13 -0.29 0.00 -1.81 0.00 0.00 61.98 58.93 1wnj s VAL 40 Cb -0.14 -1.00 -0.10 0.00 0.56 0.00 0.00 36.38 35.70 1wnj s VAL 40 CO 0.08 -0.12 1.17 -2.16 -0.31 0.00 0.00 175.10 173.76 1wnj s PRO 41 N -1.43 4.54 0.00 4.82 0.04 -1.26 -0.44 135.00 141.27 1wnj s PRO 41 Ca -0.01 1.95 0.00 0.00 0.04 0.00 0.00 61.00 62.98 1wnj s PRO 41 Cb -0.09 -3.15 0.00 0.00 0.04 0.00 0.00 34.50 31.30 1wnj s PRO 41 CO 0.02 0.07 0.00 0.41 0.04 0.00 0.00 177.00 177.54 1wnj n GLY 42 N 1.05 3.60 3.64 0.56 0.00 0.19 -4.76 105.19 109.47 1wnj n GLY 42 Ca -0.01 -1.81 -0.31 0.00 0.00 0.00 0.00 46.02 43.89 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 -0.52 -4.13 1.61 1.02 -1.26 -4.63 120.64 112.74 1wnj n GLU 43 Ca 0.00 -0.09 -0.10 0.00 -0.02 0.00 0.00 57.16 56.95 1wnj n GLU 43 Cb 0.00 -2.32 -0.09 0.00 -0.02 0.00 0.00 31.44 29.00 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 -4.54 1.01 0.19 3.49 -2.07 -1.26 -0.87 119.66 115.61 1wnj s GLN 44 Ca 0.66 -1.42 -0.22 0.00 -1.82 0.00 0.00 55.36 52.56 1wnj s GLN 44 Cb -0.23 0.27 0.08 0.00 -1.09 0.00 0.00 33.01 32.04 1wnj s GLN 44 CO 0.59 -0.31 1.04 0.20 -1.32 0.00 0.00 175.29 175.49 1wnj s GLY 45 N -3.05 0.14 0.00 2.60 0.00 0.06 -4.96 107.32 102.10 1wnj s GLY 45 Ca 0.25 -0.37 0.00 0.00 0.00 0.00 0.00 44.72 44.60 1wnj s GLY 45 CO 0.03 2.60 0.00 0.00 0.00 0.00 0.00 173.10 175.73 1wnj n ALA 46 N -0.72 1.59 -2.69 3.20 0.00 -1.26 -0.56 120.51 120.07 1wnj n ALA 46 Ca -0.03 0.00 -0.18 0.00 0.00 0.00 0.00 53.44 53.23 1wnj n ALA 46 Cb 0.59 0.00 -0.13 0.00 0.00 0.00 0.00 19.45 19.91 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 -1.02 0.80 0.00 0.00 2.56 -1.26 -4.69 118.70 115.09 1wnj s GLU 47 Ca 0.00 -0.63 0.28 0.00 0.00 0.00 0.00 54.97 54.62 1wnj s GLU 47 Cb 0.00 -0.76 1.04 0.00 2.00 0.00 0.00 34.13 36.41 1wnj s GLU 47 CO 0.00 0.19 1.78 0.98 -0.56 0.00 0.00 175.26 177.65 1wnj n TYR 48 N 2.10 0.00 -0.21 5.30 4.19 -1.26 -3.40 117.16 123.88 1wnj n TYR 48 Ca -0.17 0.00 0.04 0.00 3.31 0.00 0.00 57.90 61.08 1wnj n TYR 48 Cb 0.55 -0.37 0.30 0.00 0.49 0.00 0.00 39.34 40.31 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 0.08 0.86 0.00 2.98 4.15 -2.02 -0.10 115.11 121.05 1wnj h GLN 49 Ca 0.00 -0.05 -0.16 0.00 0.77 0.00 0.00 58.65 59.21 1wnj h GLN 49 Cb 0.47 -0.19 -0.02 0.00 0.21 0.00 0.00 27.48 27.94 1wnj h GLN 49 CO 0.00 0.57 -0.75 0.45 -1.93 0.00 0.00 178.83 177.17 1wnj h HIS 50 N 0.88 0.00 -0.28 3.99 3.86 -2.01 -3.24 115.15 118.35 1wnj h HIS 50 Ca 0.31 0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.52 1wnj h HIS 50 Cb 0.13 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.58 1wnj h HIS 50 CO -0.00 0.75 0.16 0.35 0.86 0.00 0.00 177.93 180.05 1wnj h PHE 51 N 0.00 0.36 -0.67 2.45 3.57 -1.15 -1.51 116.94 119.98 1wnj h PHE 51 Ca -0.01 0.00 0.06 0.00 3.53 0.00 0.00 57.97 61.56 1wnj h PHE 51 Cb 1.38 -0.12 -0.04 0.00 2.79 0.00 0.00 35.95 39.96 1wnj h PHE 51 CO 0.00 0.25 0.44 0.82 -2.23 0.00 0.00 178.31 177.60 1wnj h ILE 52 N 0.38 1.01 0.00 1.41 1.08 -1.51 -0.01 117.51 119.87 1wnj h ILE 52 Ca 0.10 -0.23 -0.04 0.00 -0.39 0.00 0.00 64.86 64.29 1wnj h ILE 52 Cb 0.00 0.27 -0.01 0.00 -3.07 0.00 0.00 36.82 34.02 1wnj h ILE 52 CO -0.02 0.12 -0.21 1.56 -0.69 0.00 0.00 178.15 178.91 1wnj h GLN 53 N 0.68 0.00 -0.32 2.37 1.08 -1.46 -2.94 115.11 114.52 1wnj h GLN 53 Ca 0.29 0.00 -0.06 0.00 -1.45 0.00 0.00 58.65 57.43 1wnj h GLN 53 Cb 0.27 0.00 -0.02 0.00 -0.05 0.00 0.00 27.48 27.69 1wnj h GLN 53 CO -0.09 0.21 -0.08 1.96 -0.95 0.00 0.00 178.83 179.88 1wnj h GLN 54 N 0.00 0.52 -6.38 1.46 1.08 -0.96 -3.41 115.11 107.42 1wnj h GLN 54 Ca -0.00 -0.14 -0.58 0.00 -1.45 0.00 0.00 58.65 56.48 1wnj h GLN 54 Cb 0.76 -0.06 -0.08 0.00 -0.05 0.00 0.00 27.48 28.05 1wnj h GLN 54 CO 0.03 0.61 0.78 0.00 -0.95 0.00 0.00 178.83 179.30 1wnj s THR 56 N 3.91 2.06 0.00 0.00 -4.23 -1.26 -5.02 115.64 111.10 1wnj s THR 56 Ca 0.43 -1.69 0.00 0.00 -1.18 0.00 0.00 61.69 59.25 1wnj s THR 56 Cb -0.10 -2.75 0.00 0.00 1.34 0.00 0.00 72.50 70.99 1wnj s THR 56 CO 0.23 0.00 0.93 -0.90 -0.54 0.00 0.00 174.62 174.35 1wnj n ASP 57 N -1.34 0.00 -0.07 3.99 5.75 -1.26 -4.41 116.55 119.21 1wnj n ASP 57 Ca -0.03 0.93 -0.07 0.00 -0.01 0.00 0.00 54.79 55.60 1wnj n ASP 57 Cb 0.65 -0.43 -0.10 0.00 -1.03 0.00 0.00 41.12 40.20 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 -2.43 1.78 -4.78 -1.12 -0.08 -1.26 -4.33 116.55 104.33 1wnj n ASP 58 Ca 0.00 -0.01 -0.34 0.00 -1.51 0.00 0.00 54.79 52.93 1wnj n ASP 58 Cb 0.00 0.69 0.02 0.00 2.34 0.00 0.00 41.12 44.17 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 -2.33 3.36 0.04 5.18 -7.23 -1.26 -4.26 120.40 113.90 1wnj s VAL 59 Ca -0.09 0.70 0.01 0.00 -1.81 0.00 0.00 61.98 60.79 1wnj s VAL 59 Cb 0.04 -3.22 -0.04 0.00 0.56 0.00 0.00 36.38 33.72 1wnj s VAL 59 CO 0.54 -0.32 0.11 0.00 -0.31 0.00 0.00 175.10 175.11 1wnj s ARG 60 N -3.82 3.07 0.12 4.82 3.03 -1.26 -4.04 118.95 120.88 1wnj s ARG 60 Ca 0.68 -0.56 -0.07 0.00 2.03 0.00 0.00 55.73 57.81 1wnj s ARG 60 Cb -0.20 -2.85 -0.01 0.00 -1.03 0.00 0.00 34.95 30.86 1wnj s ARG 60 CO 0.35 0.61 0.20 -1.17 -1.13 0.00 0.00 175.30 174.16 1wnj s LEU 61 N -2.15 1.33 0.11 -1.89 2.96 0.23 -4.99 118.68 114.28 1wnj s LEU 61 Ca 0.28 -0.84 0.07 0.00 -0.22 0.00 0.00 54.13 53.41 1wnj s LEU 61 Cb -0.12 0.96 -0.04 0.00 0.50 0.00 0.00 46.19 47.49 1wnj s LEU 61 CO 0.20 -0.79 -0.16 -0.36 -1.32 0.00 0.00 176.35 173.91 1wnj s PHE 62 N -3.93 1.50 -0.05 5.38 0.40 -1.15 -0.39 117.98 119.74 1wnj s PHE 62 Ca 0.13 -0.49 -0.08 0.00 -0.60 0.00 0.00 56.93 55.89 1wnj s PHE 62 Cb 0.05 -0.80 0.02 0.00 0.51 0.00 0.00 43.02 42.79 1wnj s PHE 62 CO -0.05 0.16 0.20 0.00 0.70 0.00 0.00 175.22 176.24 1wnj s ALA 63 N -1.69 -0.50 -0.20 5.36 0.00 0.17 -0.78 121.76 124.11 1wnj s ALA 63 Ca 0.06 0.36 -0.04 0.00 0.00 0.00 0.00 51.96 52.34 1wnj s ALA 63 Cb -0.07 -0.17 -0.02 0.00 0.00 0.00 0.00 23.12 22.85 1wnj s ALA 63 CO 0.04 -0.15 -0.02 0.12 0.00 0.00 0.00 175.76 175.75 1wnj s PHE 64 N -0.47 3.00 -0.01 0.00 5.36 -0.06 -0.33 117.98 125.47 1wnj s PHE 64 Ca -0.06 -0.60 0.03 0.00 -0.96 0.00 0.00 56.93 55.34 1wnj s PHE 64 Cb -0.04 -2.07 -0.00 0.00 -0.34 0.00 0.00 43.02 40.57 1wnj s PHE 64 CO 0.01 -0.32 -0.09 0.08 -1.46 0.00 0.00 175.22 173.44 1wnj s VAL 65 N 1.09 0.71 -0.22 3.12 1.01 -0.70 -0.73 120.40 124.69 1wnj s VAL 65 Ca 0.02 -0.37 -0.29 0.00 0.00 0.00 0.00 61.98 61.34 1wnj s VAL 65 Cb -0.14 -0.61 0.01 0.00 0.00 0.00 0.00 36.38 35.64 1wnj s VAL 65 CO 0.01 0.21 1.04 -0.60 0.00 0.00 0.00 175.10 175.75 1wnj s ARG 66 N -0.11 4.27 0.16 2.72 3.52 0.32 -1.67 118.95 128.16 1wnj s ARG 66 Ca 0.02 1.37 0.01 0.00 -0.13 0.00 0.00 55.73 57.00 1wnj s ARG 66 Cb -0.05 -3.63 -0.04 0.00 -1.56 0.00 0.00 34.95 29.67 1wnj s ARG 66 CO -0.00 -0.60 0.01 0.12 -0.81 0.00 0.00 175.30 174.01 1wnj s PHE 67 N 3.09 1.12 -0.22 5.12 5.36 -0.99 -4.90 117.98 126.56 1wnj s PHE 67 Ca 0.45 -1.05 -0.01 0.00 -0.96 0.00 0.00 56.93 55.35 1wnj s PHE 67 Cb -0.15 -0.64 0.02 0.00 -0.34 0.00 0.00 43.02 41.91 1wnj s PHE 67 CO 0.07 -0.27 -0.11 0.99 -1.46 0.00 0.00 175.22 174.45 1wnj s THR 68 N -3.73 2.67 0.09 0.12 2.01 -1.26 -0.57 115.64 114.97 1wnj s THR 68 Ca 0.23 -0.92 -0.15 0.00 0.31 0.00 0.00 61.69 61.16 1wnj s THR 68 Cb 0.06 -2.27 0.03 0.00 0.01 0.00 0.00 72.50 70.33 1wnj s THR 68 CO 0.03 0.34 0.36 -0.89 -0.69 0.00 0.00 174.62 173.77 1wnj s THR 69 N 1.33 0.08 0.23 -0.82 2.01 -1.26 -4.96 115.64 112.25 1wnj s THR 69 Ca 0.02 -0.66 0.00 0.00 0.31 0.00 0.00 61.69 61.36 1wnj s THR 69 Cb -0.15 -1.13 0.00 0.00 0.01 0.00 0.00 72.50 71.23 1wnj s THR 69 CO -0.07 -0.37 0.00 0.61 -0.69 0.00 0.00 174.62 174.10 1wnj n GLY 70 N 0.03 -2.60 3.09 4.40 0.00 -1.26 -4.57 105.19 104.28 1wnj n GLY 70 Ca -0.17 -1.31 -0.09 0.00 0.00 0.00 0.00 46.02 44.45 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 -5.60 0.24 0.12 1.61 1.01 -1.26 -4.54 116.67 108.24 1wnj s ASP 71 Ca 0.00 -0.61 0.00 0.00 0.71 0.00 0.00 52.55 52.65 1wnj s ASP 71 Cb 0.00 0.21 -0.00 0.00 1.01 0.00 0.00 42.92 44.14 1wnj s ASP 71 CO 0.00 -0.50 0.15 0.00 0.21 0.00 0.00 175.17 175.03 1wnj n ALA 72 N 0.75 -0.02 0.59 5.23 0.00 -1.26 -5.01 120.51 120.79 1wnj n ALA 72 Ca -0.19 -0.60 0.01 0.00 0.00 0.00 0.00 53.44 52.67 1wnj n ALA 72 Cb 0.59 0.48 0.08 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 -0.21 0.29 -4.12 0.00 2.81 -1.26 -4.62 117.12 110.01 1wnj n MET 73 Ca 0.01 0.00 -0.14 0.00 -1.81 0.00 0.00 57.70 55.75 1wnj n MET 73 Cb 0.21 -1.14 -0.06 0.00 -0.71 0.00 0.00 33.22 31.52 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 -1.79 0.81 0.98 7.83 0.01 -1.26 -5.18 113.70 115.10 1wnj s SER 74 Ca 0.04 -1.45 -0.15 0.00 1.31 0.00 0.00 55.95 55.70 1wnj s SER 74 Cb 0.02 0.60 0.19 0.00 0.21 0.00 0.00 66.02 67.03 1wnj s SER 74 CO 0.03 -1.17 1.23 -0.54 0.41 0.00 0.00 173.24 173.20 1wnj s LYS 75 N -3.40 0.55 0.11 12.44 -0.14 -1.26 -4.87 119.74 123.16 1wnj s LYS 75 Ca 0.32 -0.16 0.01 0.00 -1.36 0.00 0.00 55.97 54.78 1wnj s LYS 75 Cb 0.01 -1.81 -0.04 0.00 -1.68 0.00 0.00 37.83 34.31 1wnj s LYS 75 CO 0.19 -2.52 -0.04 1.03 -0.76 0.00 0.00 175.35 173.26 1wnj s ARG 76 N -5.66 0.85 -0.09 1.68 1.81 -1.26 -4.79 118.95 111.49 1wnj s ARG 76 Ca 0.70 -1.36 -0.04 0.00 -1.72 0.00 0.00 55.73 53.31 1wnj s ARG 76 Cb -0.08 -0.11 0.05 0.00 -0.45 0.00 0.00 34.95 34.37 1wnj s ARG 76 CO 0.53 -0.08 0.19 0.45 -0.68 0.00 0.00 175.30 175.71 1wnj s SER 77 N -3.05 0.32 -0.08 0.23 0.15 -1.26 -4.55 113.70 105.46 1wnj s SER 77 Ca 0.14 0.41 0.00 0.00 0.70 0.00 0.00 55.95 57.20 1wnj s SER 77 Cb 0.06 0.36 0.02 0.00 -1.71 0.00 0.00 66.02 64.76 1wnj s SER 77 CO -0.03 -0.21 -0.05 -0.54 1.20 0.00 0.00 173.24 173.60 1wnj s LYS 78 N 1.91 1.15 -0.07 5.44 1.02 0.27 -4.96 119.74 124.50 1wnj s LYS 78 Ca -0.02 -0.15 -0.24 0.00 0.02 0.00 0.00 55.97 55.59 1wnj s LYS 78 Cb -0.12 -1.24 -0.03 0.00 -0.52 0.00 0.00 37.83 35.92 1wnj s LYS 78 CO -0.07 -0.20 0.73 -0.06 -0.92 0.00 0.00 175.35 174.83 1wnj s PHE 79 N 1.47 3.57 -0.21 3.18 0.08 -1.26 -2.33 117.98 122.47 1wnj s PHE 79 Ca -0.01 1.27 -0.08 0.00 0.12 0.00 0.00 56.93 58.23 1wnj s PHE 79 Cb -0.13 -2.84 -0.04 0.00 -0.57 0.00 0.00 43.02 39.44 1wnj s PHE 79 CO -0.04 0.05 0.08 0.00 -0.10 0.00 0.00 175.22 175.21 1wnj s ALA 80 N 0.93 3.35 -0.37 5.36 0.00 -0.67 -0.74 121.76 129.62 1wnj s ALA 80 Ca 0.38 -0.89 -0.18 0.00 0.00 0.00 0.00 51.96 51.27 1wnj s ALA 80 Cb -0.18 -2.02 0.00 0.00 0.00 0.00 0.00 23.12 20.92 1wnj s ALA 80 CO 0.18 -0.09 0.48 -1.17 0.00 0.00 0.00 175.76 175.17 1wnj s LEU 81 N 0.88 4.50 0.03 0.00 1.98 -0.90 -1.71 118.68 123.45 1wnj s LEU 81 Ca 0.04 -0.25 -0.10 0.00 -2.89 0.00 0.00 54.13 50.93 1wnj s LEU 81 Cb -0.14 -2.51 -0.05 0.00 0.66 0.00 0.00 46.19 44.15 1wnj s LEU 81 CO 0.03 -0.51 0.35 -0.63 -1.89 0.00 0.00 176.35 173.70 1wnj s ILE 82 N 2.32 5.15 -0.12 6.68 1.09 0.55 -0.60 121.20 136.27 1wnj s ILE 82 Ca 0.16 0.46 0.01 0.00 -1.10 0.00 0.00 60.65 60.18 1wnj s ILE 82 Cb -0.16 -3.63 0.02 0.00 -1.06 0.00 0.00 42.46 37.63 1wnj s ILE 82 CO 0.14 0.39 -0.14 -0.89 -0.10 0.00 0.00 174.94 174.34 1wnj s THR 83 N -1.28 1.48 -0.24 2.92 2.01 0.02 -0.66 115.64 119.88 1wnj s THR 83 Ca 0.28 -0.61 -0.11 0.00 0.31 0.00 0.00 61.69 61.57 1wnj s THR 83 Cb -0.14 -1.37 -0.05 0.00 0.01 0.00 0.00 72.50 70.95 1wnj s THR 83 CO 0.16 0.44 0.18 0.86 -0.69 0.00 0.00 174.62 175.56 1wnj s TRP 84 N 1.21 3.31 -0.42 4.92 -0.11 0.48 -1.05 118.94 127.28 1wnj s TRP 84 Ca -0.02 0.24 0.05 0.00 1.22 0.00 0.00 56.10 57.58 1wnj s TRP 84 Cb -0.14 -2.30 0.18 0.00 -1.50 0.00 0.00 33.47 29.72 1wnj s TRP 84 CO -0.05 0.04 0.37 -0.89 -4.62 0.00 0.00 176.95 171.80 1wnj n ILE 85 N 4.37 -1.04 -1.47 5.86 5.41 0.40 -0.60 119.36 132.29 1wnj n ILE 85 Ca -0.15 -3.56 -0.49 0.00 1.00 0.00 0.00 62.75 59.55 1wnj n ILE 85 Cb 0.52 -1.71 -0.04 0.00 -0.71 0.00 0.00 39.64 37.70 1wnj n ILE 85 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1wnj n GLY 86 N 2.61 -1.02 0.00 7.39 0.00 -1.26 -4.18 105.19 108.73 1wnj n GLY 86 Ca 0.28 0.44 0.02 0.00 0.00 0.00 0.00 46.02 46.76 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 1.15 0.06 0.08 1.61 4.07 -0.75 -1.81 120.64 125.05 1wnj n GLU 87 Ca 0.17 0.18 -0.17 0.00 -0.06 0.00 0.00 57.16 57.27 1wnj n GLU 87 Cb 0.23 -1.50 -0.14 0.00 -0.06 0.00 0.00 31.44 29.97 1wnj n GLU 87 CO 0.00 0.00 0.00 -0.91 -0.06 0.00 0.00 177.13 176.16 1wnj h ASN 88 N 0.00 0.43 -3.14 4.31 2.35 -1.87 -3.43 115.58 114.23 1wnj h ASN 88 Ca 0.00 -0.56 -0.56 0.00 -0.55 0.00 0.00 56.30 54.63 1wnj h ASN 88 Cb 0.02 -0.14 -0.04 0.00 0.05 0.00 0.00 38.32 38.21 1wnj h ASN 88 CO 0.00 1.46 0.68 0.54 -1.65 0.00 0.00 177.43 178.46 1wnj s VAL 89 N -2.62 4.58 -0.11 2.81 0.11 -0.75 -5.01 120.40 119.40 1wnj s VAL 89 Ca -0.08 1.87 -0.05 0.00 -2.93 0.00 0.00 61.98 60.80 1wnj s VAL 89 Cb 0.07 -4.21 0.05 0.00 -1.53 0.00 0.00 36.38 30.77 1wnj s VAL 89 CO 0.87 -0.05 0.24 -0.55 -3.33 0.00 0.00 175.10 172.27 1wnj s SER 90 N 1.30 0.20 0.00 3.54 0.15 -1.26 -4.82 113.70 112.82 1wnj s SER 90 Ca 0.50 0.52 0.00 0.00 0.70 0.00 0.00 55.95 57.67 1wnj s SER 90 Cb -0.20 0.52 0.00 0.00 -1.71 0.00 0.00 66.02 64.63 1wnj s SER 90 CO 0.16 -0.21 0.00 0.61 1.20 0.00 0.00 173.24 175.00 1wnj n GLY 91 N 4.94 0.60 0.37 9.45 0.00 -1.26 -4.89 105.19 114.40 1wnj n GLY 91 Ca -0.13 -1.78 0.17 0.00 0.00 0.00 0.00 46.02 44.28 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 0.64 -1.10 0.99 7.12 -1.99 -1.25 115.31 119.73 1wnj h LEU 92 Ca 0.00 0.09 -0.01 0.00 0.13 0.00 0.00 57.88 58.09 1wnj h LEU 92 Cb 0.00 -0.02 -0.04 0.00 -0.53 0.00 0.00 40.66 40.08 1wnj h LEU 92 CO 0.00 0.19 0.41 1.56 -0.13 0.00 0.00 178.44 180.47 1wnj h GLN 93 N 0.61 1.04 -0.21 1.25 7.50 -1.97 0.17 115.11 123.49 1wnj h GLN 93 Ca 0.58 -0.11 -0.17 0.00 0.50 0.00 0.00 58.65 59.44 1wnj h GLN 93 Cb 1.12 -0.21 -0.00 0.00 0.05 0.00 0.00 27.48 28.44 1wnj h GLN 93 CO -0.35 0.76 -0.57 -0.09 -1.50 0.00 0.00 178.83 177.08 1wnj h ARG 94 N 1.04 0.64 -0.12 1.46 2.43 -1.56 -3.05 114.38 115.23 1wnj h ARG 94 Ca 0.26 -0.42 -0.04 0.00 -0.81 0.00 0.00 59.98 58.98 1wnj h ARG 94 Cb 0.02 0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 29.62 1wnj h ARG 94 CO -0.04 1.04 -0.10 0.00 -1.51 0.00 0.00 179.97 179.35 1wnj h ALA 95 N 0.88 1.61 0.40 2.80 0.00 -0.77 -2.18 119.26 121.99 1wnj h ALA 95 Ca 0.00 -0.17 -0.02 0.00 0.00 0.00 0.00 54.91 54.73 1wnj h ALA 95 Cb 1.14 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.86 1wnj h ALA 95 CO 0.11 0.29 -0.21 0.87 0.00 0.00 0.00 179.25 180.31 1wnj h LYS 96 N 0.18 -0.55 -0.95 0.00 1.79 -0.62 -1.84 116.57 114.58 1wnj h LYS 96 Ca 0.04 0.04 0.16 0.00 -2.18 0.00 0.00 60.65 58.71 1wnj h LYS 96 Cb 0.30 0.13 -0.10 0.00 -1.58 0.00 0.00 32.23 30.97 1wnj h LYS 96 CO 0.02 -0.37 0.55 1.15 -1.08 0.00 0.00 179.45 179.72 1wnj h THR 97 N -0.57 0.75 -0.07 -0.16 2.02 -1.47 0.38 112.91 113.79 1wnj h THR 97 Ca -0.05 -0.26 0.02 0.00 0.77 0.00 0.00 66.41 66.89 1wnj h THR 97 Cb 0.45 -0.07 -0.00 0.00 -1.74 0.00 0.00 68.15 66.79 1wnj h THR 97 CO 0.07 0.14 0.08 1.23 0.37 0.00 0.00 175.52 177.41 1wnj h GLY 98 N 0.75 0.00 -0.45 2.16 0.00 -0.71 -0.57 103.07 104.25 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 -0.36 0.00 -0.01 2.41 0.00 0.00 0.00 176.54 178.59 1wnj n THR 99 N -3.89 0.00 -0.03 4.70 -1.04 0.13 -4.10 114.28 110.05 1wnj n THR 99 Ca -0.01 -0.50 0.04 0.00 -2.04 0.00 0.00 64.05 61.54 1wnj n THR 99 Cb 0.18 1.12 -0.14 0.00 -1.82 0.00 0.00 70.33 69.67 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 0.28 0.87 0.16 8.00 8.00 0.11 -4.10 116.55 129.88 1wnj n ASP 100 Ca 0.03 0.00 0.19 0.00 0.71 0.00 0.00 54.79 55.72 1wnj n ASP 100 Cb 0.14 1.54 0.77 0.00 -0.02 0.00 0.00 41.12 43.55 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 -0.60 -1.24 1.57 -1.36 0.11 116.57 115.05 1wnj h LYS 101 Ca -0.14 0.00 -0.05 0.00 -1.87 0.00 0.00 60.65 58.59 1wnj h LYS 101 Cb 1.20 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 33.49 1wnj h LYS 101 CO 0.01 0.00 0.18 0.00 -0.57 0.00 0.00 179.45 179.07 1wnj h THR 102 N 0.00 1.24 0.68 -0.16 1.03 -1.86 -0.96 112.91 112.89 1wnj h THR 102 Ca 0.14 -0.84 -0.03 0.00 -0.01 0.00 0.00 66.41 65.67 1wnj h THR 102 Cb 0.94 0.65 0.01 0.00 -1.07 0.00 0.00 68.15 68.67 1wnj h THR 102 CO -0.00 0.32 -0.33 -0.07 -0.01 0.00 0.00 175.52 175.43 1wnj h LEU 103 N 0.86 -0.77 -1.87 0.00 3.38 -1.02 -1.23 115.31 114.65 1wnj h LEU 103 Ca 0.19 0.03 0.07 0.00 0.09 0.00 0.00 57.88 58.26 1wnj h LEU 103 Cb 0.30 0.20 -0.02 0.00 0.09 0.00 0.00 40.66 41.23 1wnj h LEU 103 CO -0.01 -0.50 0.25 1.62 0.09 0.00 0.00 178.44 179.89 1wnj h VAL 104 N -1.02 0.90 -0.23 1.22 3.04 -1.63 -1.75 116.25 116.78 1wnj h VAL 104 Ca -0.09 -0.05 -0.00 0.00 -1.01 0.00 0.00 66.70 65.54 1wnj h VAL 104 Cb 0.70 0.73 -0.01 0.00 -2.01 0.00 0.00 31.29 30.70 1wnj h VAL 104 CO 0.15 0.03 0.14 0.50 -1.01 0.00 0.00 177.57 177.38 1wnj h LYS 105 N 0.16 0.31 -0.23 4.17 3.64 -0.66 -0.35 116.57 123.61 1wnj h LYS 105 Ca 0.16 -0.03 0.07 0.00 -1.27 0.00 0.00 60.65 59.58 1wnj h LYS 105 Cb 0.44 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.19 1wnj h LYS 105 CO -0.02 0.25 0.33 0.93 -2.27 0.00 0.00 179.45 178.67 1wnj h GLU 106 N 0.28 0.00 0.00 1.90 4.39 -0.30 -2.30 114.58 118.56 1wnj h GLU 106 Ca 0.08 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.78 1wnj h GLU 106 Cb 0.02 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.67 1wnj h GLU 106 CO -0.02 0.00 -0.14 0.28 -1.16 0.00 0.00 179.01 177.97 1wnj h VAL 107 N 0.00 0.00 0.00 3.13 2.07 -1.36 -3.41 116.25 116.69 1wnj h VAL 107 Ca 0.11 -0.46 0.00 0.00 0.82 0.00 0.00 66.70 67.16 1wnj h VAL 107 Cb 0.77 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.54 1wnj h VAL 107 CO -0.00 0.00 0.00 0.52 0.02 0.00 0.00 177.57 178.11 1wnj n VAL 108 N -3.32 0.14 -0.06 2.57 0.31 -0.20 -4.60 118.33 113.17 1wnj n VAL 108 Ca -0.02 0.00 0.25 0.00 -0.01 0.00 0.00 64.34 64.56 1wnj n VAL 108 Cb 0.07 -0.42 0.69 0.00 -0.91 0.00 0.00 33.84 33.27 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 1.21 0.00 -3.55 5.55 1.08 -1.68 -3.03 115.11 114.69 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 0.19 0.00 -0.31 0.00 -0.05 0.00 0.00 27.48 27.31 1wnj h GLN 109 CO 0.00 0.00 0.05 1.21 -0.95 0.00 0.00 178.83 179.14 1wnj s ASN 110 N -4.91 6.41 0.31 1.46 2.47 -1.26 -5.00 114.94 114.42 1wnj s ASN 110 Ca -0.04 -3.29 0.05 0.00 0.42 0.00 0.00 52.86 49.99 1wnj s ASN 110 Cb 0.17 -2.05 -0.03 0.00 -1.45 0.00 0.00 41.25 37.88 1wnj s ASN 110 CO 0.59 -0.34 0.21 0.72 -3.72 0.00 0.00 177.10 174.56 1wnj s PHE 111 N -0.74 1.62 -0.09 0.43 -0.71 -1.15 -4.77 117.98 112.57 1wnj s PHE 111 Ca 0.24 -1.52 -0.11 0.00 -1.04 0.00 0.00 56.93 54.51 1wnj s PHE 111 Cb -0.11 -0.76 -0.04 0.00 -1.21 0.00 0.00 43.02 40.90 1wnj s PHE 111 CO -0.09 -0.70 -0.20 0.00 -1.34 0.00 0.00 175.22 172.89 1wnj n ALA 112 N -0.58 1.21 -3.55 1.99 0.00 0.09 -4.77 120.51 114.90 1wnj n ALA 112 Ca 0.04 -0.53 -0.10 0.00 0.00 0.00 0.00 53.44 52.86 1wnj n ALA 112 Cb 0.64 0.06 -0.01 0.00 0.00 0.00 0.00 19.45 20.14 1wnj n ALA 112 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 1wnj s LYS 113 N -2.29 1.99 0.42 0.00 3.01 -1.23 -5.03 119.74 116.60 1wnj s LYS 113 Ca -0.17 -1.39 0.07 0.00 -1.01 0.00 0.00 55.97 53.47 1wnj s LYS 113 Cb 0.02 0.57 -0.06 0.00 -1.01 0.00 0.00 37.83 37.35 1wnj s LYS 113 CO 0.25 -0.90 0.09 -1.83 0.51 0.00 0.00 175.35 173.47 1wnj s GLU 114 N -3.01 2.09 0.02 1.68 1.03 -1.26 -2.12 118.70 117.12 1wnj s GLU 114 Ca 0.19 -2.01 -0.03 0.00 0.03 0.00 0.00 54.97 53.15 1wnj s GLU 114 Cb -0.04 -1.78 -0.01 0.00 -0.80 0.00 0.00 34.13 31.50 1wnj s GLU 114 CO 0.12 -0.10 0.03 0.12 -1.33 0.00 0.00 175.26 174.10 1wnj s PHE 115 N -2.67 0.20 -0.09 4.83 2.19 0.23 -4.87 117.98 117.79 1wnj s PHE 115 Ca 0.36 -0.42 0.03 0.00 0.33 0.00 0.00 56.93 57.23 1wnj s PHE 115 Cb 0.07 -0.15 0.01 0.00 -1.31 0.00 0.00 43.02 41.64 1wnj s PHE 115 CO 0.19 -0.24 -0.18 0.08 1.83 0.00 0.00 175.22 176.91 1wnj s VAL 116 N -1.57 1.61 0.01 3.12 1.01 -1.26 -0.80 120.40 122.51 1wnj s VAL 116 Ca -0.14 -0.74 0.05 0.00 0.00 0.00 0.00 61.98 61.14 1wnj s VAL 116 Cb -0.08 -1.43 -0.02 0.00 0.00 0.00 0.00 36.38 34.86 1wnj s VAL 116 CO -0.01 0.46 -0.15 -0.63 0.00 0.00 0.00 175.10 174.78 1wnj s ILE 117 N 0.63 1.15 0.00 2.22 1.09 -0.21 -4.96 121.20 121.11 1wnj s ILE 117 Ca -0.14 -0.77 0.00 0.00 -1.10 0.00 0.00 60.65 58.64 1wnj s ILE 117 Cb -0.16 -0.99 0.00 0.00 -1.06 0.00 0.00 42.46 40.25 1wnj s ILE 117 CO 0.04 0.21 0.08 -1.54 -0.10 0.00 0.00 174.94 173.63 1wnj n SER 118 N 2.41 0.16 -4.16 3.58 3.41 -1.26 -0.45 113.62 117.30 1wnj n SER 118 Ca -0.16 -0.71 -0.18 0.00 -0.26 0.00 0.00 58.87 57.56 1wnj n SER 118 Cb 0.55 0.08 -0.12 0.00 -0.26 0.00 0.00 64.21 64.46 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 1.64 0.32 4.04 2.15 -1.26 -1.80 116.67 121.68 1wnj s ASP 119 Ca 0.00 -0.60 0.10 0.00 0.43 0.00 0.00 52.55 52.48 1wnj s ASP 119 Cb 0.00 -0.05 0.53 0.00 -0.30 0.00 0.00 42.92 43.10 1wnj s ASP 119 CO 0.00 -0.07 1.72 -0.09 -0.17 0.00 0.00 175.17 176.56 1wnj h ARG 120 N 4.34 0.06 -0.14 4.34 2.43 -1.98 -1.11 114.38 122.32 1wnj h ARG 120 Ca -0.40 -0.03 -0.22 0.00 -0.81 0.00 0.00 59.98 58.52 1wnj h ARG 120 Cb 1.19 0.00 0.01 0.00 -0.42 0.00 0.00 29.97 30.75 1wnj h ARG 120 CO 0.40 0.52 -0.77 0.87 -1.51 0.00 0.00 179.97 179.48 1wnj h LYS 121 N 0.05 0.73 0.00 0.20 1.57 -1.99 -3.00 116.57 114.13 1wnj h LYS 121 Ca 0.00 -0.59 -0.01 0.00 -1.87 0.00 0.00 60.65 58.17 1wnj h LYS 121 Cb 0.84 0.12 -0.00 0.00 0.08 0.00 0.00 32.23 33.28 1wnj h LYS 121 CO 0.06 1.21 -0.07 1.49 -0.57 0.00 0.00 179.45 181.57 1wnj h GLU 122 N 0.49 0.00 0.00 3.15 4.81 -1.90 -2.20 114.58 118.93 1wnj h GLU 122 Ca -0.05 0.00 -0.03 0.00 -0.13 0.00 0.00 59.36 59.15 1wnj h GLU 122 Cb 1.39 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.77 1wnj h GLU 122 CO 0.16 0.07 -0.14 1.25 -0.73 0.00 0.00 179.01 179.62 1wnj h LEU 123 N 0.00 0.00 -9.46 1.64 7.12 -1.06 -3.46 115.31 110.08 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 0.25 0.00 0.03 0.00 -0.53 0.00 0.00 40.66 40.41 1wnj h LEU 123 CO 0.01 0.14 1.12 -1.61 -0.13 0.00 0.00 178.44 177.97 1wnj s GLU 124 N -3.61 4.15 0.49 1.25 0.41 -0.83 -4.91 118.70 115.65 1wnj s GLU 124 Ca 0.01 2.55 0.19 0.00 -0.41 0.00 0.00 54.97 57.31 1wnj s GLU 124 Cb 0.09 -3.74 1.22 0.00 -1.78 0.00 0.00 34.13 29.92 1wnj s GLU 124 CO 0.61 -0.85 2.01 0.93 -0.49 0.00 0.00 175.26 177.47 1wnj h GLU 125 N 9.05 0.17 -0.75 1.61 4.39 -1.90 -2.88 114.58 124.27 1wnj h GLU 125 Ca -0.46 -0.01 0.08 0.00 0.34 0.00 0.00 59.36 59.31 1wnj h GLU 125 Cb 1.22 -0.04 -0.07 0.00 -0.10 0.00 0.00 28.75 29.76 1wnj h GLU 125 CO 0.94 0.11 0.41 0.22 -1.16 0.00 0.00 179.01 179.54 1wnj h ASP 126 N 0.18 0.58 0.36 1.42 3.58 -1.96 -0.55 116.42 120.03 1wnj h ASP 126 Ca 0.23 0.05 -0.19 0.00 0.42 0.00 0.00 57.03 57.53 1wnj h ASP 126 Cb 0.67 -0.06 -0.04 0.00 1.72 0.00 0.00 39.33 41.62 1wnj h ASP 126 CO -0.04 0.35 -1.81 2.22 -2.88 0.00 0.00 179.24 177.08 1wnj n PHE 127 N -4.79 0.51 -0.35 0.28 -1.74 -1.17 -4.09 117.46 106.12 1wnj n PHE 127 Ca 0.11 0.17 0.12 0.00 -0.56 0.00 0.00 57.45 57.30 1wnj n PHE 127 Cb 0.25 -0.95 0.31 0.00 1.52 0.00 0.00 39.48 40.61 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 0.75 -0.29 1.97 2.04 -1.26 0.55 117.51 121.27 1wnj h ILE 128 Ca -0.24 -0.27 0.07 0.00 1.00 0.00 0.00 64.86 65.41 1wnj h ILE 128 Cb 1.66 -0.12 -0.07 0.00 -0.74 0.00 0.00 36.82 37.55 1wnj h ILE 128 CO 0.03 0.15 -0.20 0.11 0.00 0.00 0.00 178.15 178.23 1wnj h LYS 129 N 0.80 -0.17 -0.46 2.37 1.57 -1.26 0.19 116.57 119.61 1wnj h LYS 129 Ca 0.56 0.01 -0.13 0.00 -1.87 0.00 0.00 60.65 59.22 1wnj h LYS 129 Cb 0.83 0.04 -0.01 0.00 0.08 0.00 0.00 32.23 33.17 1wnj h LYS 129 CO -0.35 -0.12 -0.21 1.03 -0.57 0.00 0.00 179.45 179.24 1wnj h SER 130 N -0.18 0.97 -0.84 0.86 0.87 -1.18 -0.16 113.55 113.90 1wnj h SER 130 Ca 0.16 -0.40 -0.02 0.00 -1.23 0.00 0.00 61.79 60.30 1wnj h SER 130 Cb 0.42 -0.27 -0.04 0.00 -0.44 0.00 0.00 62.40 62.07 1wnj h SER 130 CO -0.40 1.15 0.46 -0.08 -0.53 0.00 0.00 176.83 177.44 1wnj h GLU 131 N 0.79 1.17 -0.17 2.24 4.57 -0.53 0.56 114.58 123.21 1wnj h GLU 131 Ca 0.10 -0.13 -0.21 0.00 -1.18 0.00 0.00 59.36 57.94 1wnj h GLU 131 Cb 0.78 -0.23 0.01 0.00 -0.16 0.00 0.00 28.75 29.15 1wnj h GLU 131 CO 0.06 0.85 -0.71 -0.07 -1.18 0.00 0.00 179.01 177.97 1wnj h LEU 132 N 1.18 0.92 -0.62 1.64 3.38 -0.57 -1.06 115.31 120.18 1wnj h LEU 132 Ca 0.30 -0.61 0.06 0.00 0.09 0.00 0.00 57.88 57.71 1wnj h LEU 132 Cb 0.02 -0.27 -0.05 0.00 0.09 0.00 0.00 40.66 40.45 1wnj h LEU 132 CO -0.05 1.38 0.34 0.11 0.09 0.00 0.00 178.44 180.31 1wnj h LYS 133 N 0.52 0.61 -0.07 1.13 1.57 -0.56 -0.88 116.57 118.90 1wnj h LYS 133 Ca -0.04 -0.04 -0.00 0.00 -1.87 0.00 0.00 60.65 58.70 1wnj h LYS 133 Cb 1.34 -0.14 -0.00 0.00 0.08 0.00 0.00 32.23 33.51 1wnj h LYS 133 CO 0.15 0.40 0.04 0.87 -0.57 0.00 0.00 179.45 180.34 1wnj h LYS 134 N 0.63 0.10 0.00 3.15 1.57 -0.83 -2.98 116.57 118.21 1wnj h LYS 134 Ca 0.28 -0.01 -0.00 0.00 -1.87 0.00 0.00 60.65 59.04 1wnj h LYS 134 Cb 0.18 -0.02 -0.00 0.00 0.08 0.00 0.00 32.23 32.47 1wnj h LYS 134 CO -0.18 0.15 -0.01 0.00 -0.57 0.00 0.00 179.45 178.84 1wnj h ALA 135 N 0.94 1.24 -0.46 3.86 0.00 -0.40 -3.04 119.26 121.41 1wnj h ALA 135 Ca 0.02 -0.01 0.05 0.00 0.00 0.00 0.00 54.91 54.97 1wnj h ALA 135 Cb 0.08 -0.00 -0.04 0.00 0.00 0.00 0.00 17.79 17.83 1wnj h ALA 135 CO -0.00 0.01 0.20 0.78 0.00 0.00 0.00 179.25 180.24 1wnj h GLY 136 N 0.16 0.62 -7.22 0.00 0.00 -1.02 -3.34 103.07 92.27 1wnj h GLY 136 Ca -0.00 -0.13 -0.47 0.00 0.00 0.00 0.00 47.33 46.73 1wnj h GLY 136 CO 0.00 0.07 1.15 -0.32 0.00 0.00 0.00 176.54 177.44 1wnj s GLY 137 N -2.81 0.71 0.21 4.60 0.00 -1.15 -4.90 107.32 103.98 1wnj s GLY 137 Ca -0.13 -1.73 -0.20 0.00 0.00 0.00 0.00 44.72 42.66 1wnj s GLY 137 CO 0.73 3.05 0.60 0.00 0.00 0.00 0.00 173.10 177.49 1wnj s ALA 138 N 7.36 -1.24 -0.87 3.20 0.00 -1.26 -5.07 121.76 123.90 1wnj s ALA 138 Ca 0.56 -0.01 -0.22 0.00 0.00 0.00 0.00 51.96 52.29 1wnj s ALA 138 Cb -0.05 0.86 0.08 0.00 0.00 0.00 0.00 23.12 24.02 1wnj s ALA 138 CO -0.01 -0.86 1.20 1.21 0.00 0.00 0.00 175.76 177.30 1wnj s ASN 139 N -2.85 6.43 -0.25 0.00 2.47 -1.26 -4.93 114.94 114.55 1wnj s ASN 139 Ca 0.07 -1.43 -0.06 0.00 0.42 0.00 0.00 52.86 51.87 1wnj s ASN 139 Cb -0.02 -2.47 0.13 0.00 -1.45 0.00 0.00 41.25 37.43 1wnj s ASN 139 CO -0.03 -1.38 0.50 -0.31 -3.72 0.00 0.00 177.10 172.15 1wnj s TYR 140 N 4.05 -1.07 0.13 0.43 1.51 -1.26 -5.17 117.35 115.97 1wnj s TYR 140 Ca 0.34 1.62 0.04 0.00 -1.01 0.00 0.00 57.07 58.07 1wnj s TYR 140 Cb -0.07 0.41 -0.04 0.00 -0.11 0.00 0.00 41.96 42.16 1wnj s TYR 140 CO -0.02 -0.64 -0.11 0.34 -1.11 0.00 0.00 175.55 174.01 1wnj s ASP 141 N 2.71 1.74 -0.48 2.29 -1.08 -1.26 -5.12 116.67 115.46 1wnj s ASP 141 Ca 0.04 -0.93 0.06 0.00 -0.52 0.00 0.00 52.55 51.20 1wnj s ASP 141 Cb -0.13 -0.02 0.19 0.00 -1.46 0.00 0.00 42.92 41.50 1wnj s ASP 141 CO -0.16 -0.28 0.61 0.00 0.52 0.00 0.00 175.17 175.86 1wnj n ALA 142 N 0.11 -0.34 -0.28 3.66 0.00 -1.26 -5.03 120.51 117.37 1wnj n ALA 142 Ca -0.13 -1.72 -0.00 0.00 0.00 0.00 0.00 53.44 51.59 1wnj n ALA 142 Cb 0.59 -1.25 -0.01 0.00 0.00 0.00 0.00 19.45 18.79 1wnj n ALA 142 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 1wnj n GLN 143 N 2.83 0.57 -1.76 0.00 1.13 -1.26 -4.61 117.38 114.28 1wnj n GLN 143 Ca 0.21 -0.04 -0.16 0.00 -1.94 0.00 0.00 57.00 55.07 1wnj n GLN 143 Cb 0.54 -1.27 -0.05 0.00 0.11 0.00 0.00 30.24 29.57 1wnj n GLN 143 CO 0.00 0.00 0.00 2.41 -1.44 0.00 0.00 177.06 178.03 1wnj n THR 144 N 1.80 -0.27 1.78 5.09 -1.04 -1.26 -5.35 114.28 115.03 1wnj n THR 144 Ca 0.02 0.00 0.15 0.00 -2.04 0.00 0.00 64.05 62.18 1wnj n THR 144 Cb 0.28 -1.93 0.76 0.00 -1.82 0.00 0.00 70.33 67.62 1wnj n THR 144 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81