#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 4.33 -0.07 -0.61 2.07 -1.26 -5.02 121.20 120.63 1wnj s ILE 2 Ca 0.00 1.63 0.03 0.00 -1.41 0.00 0.00 60.65 60.90 1wnj s ILE 2 Cb 0.00 -4.05 0.01 0.00 0.13 0.00 0.00 42.46 38.55 1wnj s ILE 2 CO 0.00 -0.05 -0.15 -0.60 -1.91 0.00 0.00 174.94 172.23 1wnj s ARG 3 N 2.63 2.01 -0.84 3.50 3.52 -1.26 -5.05 118.95 123.46 1wnj s ARG 3 Ca 0.54 -0.52 -0.21 0.00 -0.13 0.00 0.00 55.73 55.41 1wnj s ARG 3 Cb -0.23 -1.62 -0.14 0.00 -1.56 0.00 0.00 34.95 31.41 1wnj s ARG 3 CO 0.18 0.05 1.96 -1.33 -0.81 0.00 0.00 175.30 175.36 1wnj n MET 4 N 3.78 1.65 -2.50 5.12 2.81 -1.26 -4.95 117.12 121.77 1wnj n MET 4 Ca -0.22 -1.92 -0.36 0.00 -1.81 0.00 0.00 57.70 53.39 1wnj n MET 4 Cb 0.52 -2.95 -0.04 0.00 -0.71 0.00 0.00 33.22 30.04 1wnj n MET 4 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1wnj s ALA 5 N 4.79 3.06 0.96 3.04 0.00 -1.26 -5.05 121.76 127.29 1wnj s ALA 5 Ca 0.56 0.73 -0.12 0.00 0.00 0.00 0.00 51.96 53.13 1wnj s ALA 5 Cb 0.14 -3.29 0.17 0.00 0.00 0.00 0.00 23.12 20.14 1wnj s ALA 5 CO 0.09 -0.28 1.09 0.99 0.00 0.00 0.00 175.76 177.65 1wnj s THR 6 N -1.66 2.42 0.30 0.00 2.01 -1.26 -5.07 115.64 112.37 1wnj s THR 6 Ca 0.59 0.14 0.01 0.00 0.31 0.00 0.00 61.69 62.74 1wnj s THR 6 Cb -0.23 -2.48 -0.00 0.00 0.01 0.00 0.00 72.50 69.80 1wnj s THR 6 CO 0.28 -0.18 0.03 1.17 -0.69 0.00 0.00 174.62 175.24 1wnj n LYS 7 N -4.15 1.03 -3.94 4.92 4.81 -0.37 -5.04 118.16 115.41 1wnj n LYS 7 Ca 0.07 -2.31 -0.09 0.00 -0.87 0.00 0.00 58.31 55.11 1wnj n LYS 7 Cb 0.55 0.85 -0.09 0.00 0.02 0.00 0.00 35.03 36.35 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 -2.30 0.15 -0.94 3.15 -0.00 -1.26 -3.70 121.20 116.29 1wnj s ILE 8 Ca 0.05 -1.23 -0.11 0.00 -0.00 0.00 0.00 60.65 59.36 1wnj s ILE 8 Cb 0.00 -1.08 0.24 0.00 -0.00 0.00 0.00 42.46 41.63 1wnj s ILE 8 CO 0.03 -0.68 0.90 -0.62 -0.00 0.00 0.00 174.94 174.57 1wnj s ASP 9 N -2.39 6.92 0.36 4.36 -1.08 -1.09 -4.84 116.67 118.91 1wnj s ASP 9 Ca -0.01 -3.10 0.09 0.00 -0.52 0.00 0.00 52.55 49.00 1wnj s ASP 9 Cb 0.01 -2.19 0.69 0.00 -1.46 0.00 0.00 42.92 39.98 1wnj s ASP 9 CO -0.07 -0.44 1.86 0.07 0.52 0.00 0.00 175.17 177.12 1wnj h LYS 10 N 7.24 0.25 0.03 4.34 2.10 -1.98 -0.93 116.57 127.62 1wnj h LYS 10 Ca 0.14 -0.07 -0.00 0.00 -2.00 0.00 0.00 60.65 58.71 1wnj h LYS 10 Cb 0.96 -0.03 0.00 0.00 -0.90 0.00 0.00 32.23 32.26 1wnj h LYS 10 CO 0.86 0.45 -0.01 0.93 -2.00 0.00 0.00 179.45 179.67 1wnj h GLU 11 N 0.23 -0.04 -0.23 0.07 3.07 -1.98 0.50 114.58 116.20 1wnj h GLU 11 Ca 0.04 0.00 -0.05 0.00 -0.50 0.00 0.00 59.36 58.86 1wnj h GLU 11 Cb 0.48 0.01 -0.01 0.00 -0.84 0.00 0.00 28.75 28.39 1wnj h GLU 11 CO 0.03 0.34 -0.04 0.00 -1.40 0.00 0.00 179.01 177.95 1wnj h ALA 12 N 0.52 0.32 -0.02 3.43 0.00 -1.95 -2.30 119.26 119.27 1wnj h ALA 12 Ca -0.00 -0.25 -0.14 0.00 0.00 0.00 0.00 54.91 54.52 1wnj h ALA 12 Cb 0.40 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.09 1wnj h ALA 12 CO 0.01 0.09 -0.62 0.00 0.00 0.00 0.00 179.25 178.72 1wnj h ARG 14 N 0.05 0.21 0.52 0.00 2.43 -0.83 -2.58 114.38 114.19 1wnj h ARG 14 Ca -0.01 -0.08 -0.02 0.00 -0.81 0.00 0.00 59.98 59.07 1wnj h ARG 14 Cb 1.11 -0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 30.62 1wnj h ARG 14 CO 0.09 0.51 -0.51 0.00 -1.51 0.00 0.00 179.97 178.54 1wnj h ALA 15 N 1.49 -1.17 -0.56 2.80 0.00 -0.91 0.18 119.26 121.10 1wnj h ALA 15 Ca 0.02 -0.20 -0.09 0.00 0.00 0.00 0.00 54.91 54.65 1wnj h ALA 15 Cb 0.66 0.74 -0.02 0.00 0.00 0.00 0.00 17.79 19.17 1wnj h ALA 15 CO 0.05 -1.20 -0.01 0.00 0.00 0.00 0.00 179.25 178.09 1wnj h ALA 16 N -0.91 0.92 -0.87 0.00 0.00 -1.60 -2.34 119.26 114.46 1wnj h ALA 16 Ca -0.07 -0.30 0.07 0.00 0.00 0.00 0.00 54.91 54.62 1wnj h ALA 16 Cb 0.89 -0.21 -0.07 0.00 0.00 0.00 0.00 17.79 18.40 1wnj h ALA 16 CO -0.06 0.64 0.53 -0.92 0.00 0.00 0.00 179.25 179.44 1wnj h TYR 17 N 0.89 0.98 -0.36 0.00 5.03 -1.26 -1.81 116.97 120.43 1wnj h TYR 17 Ca 0.16 0.03 -0.01 0.00 2.58 0.00 0.00 58.73 61.49 1wnj h TYR 17 Cb 0.54 -0.31 -0.02 0.00 1.55 0.00 0.00 36.73 38.49 1wnj h TYR 17 CO 0.03 0.47 0.18 -0.97 -1.32 0.00 0.00 178.16 176.55 1wnj h ASN 18 N 0.94 0.46 0.88 -2.11 -0.73 -0.09 0.20 115.58 115.14 1wnj h ASN 18 Ca 0.39 -0.11 -0.04 0.00 1.87 0.00 0.00 56.30 58.41 1wnj h ASN 18 Cb 0.24 -0.12 0.00 0.00 0.27 0.00 0.00 38.32 38.71 1wnj h ASN 18 CO -0.20 0.44 -0.49 -0.07 -0.37 0.00 0.00 177.43 176.74 1wnj h LEU 19 N 0.45 -1.20 -2.27 0.34 4.07 -1.28 -2.54 115.31 112.88 1wnj h LEU 19 Ca 0.12 0.06 -0.01 0.00 0.08 0.00 0.00 57.88 58.13 1wnj h LEU 19 Cb 0.09 0.33 -0.00 0.00 1.08 0.00 0.00 40.66 42.16 1wnj h LEU 19 CO -0.02 -0.78 -0.03 0.58 -1.08 0.00 0.00 178.44 177.11 1wnj h VAL 20 N -1.27 0.63 -0.55 1.22 2.07 -1.19 -0.62 116.25 116.55 1wnj h VAL 20 Ca -0.12 -0.12 -0.11 0.00 0.82 0.00 0.00 66.70 67.17 1wnj h VAL 20 Cb 0.99 1.07 -0.02 0.00 -1.52 0.00 0.00 31.29 31.82 1wnj h VAL 20 CO 0.16 0.03 -0.08 -0.09 0.02 0.00 0.00 177.57 177.61 1wnj h ARG 21 N 0.00 1.01 -6.41 1.57 2.43 -0.38 -3.43 114.38 109.17 1wnj h ARG 21 Ca -0.00 -0.35 -0.54 0.00 -0.81 0.00 0.00 59.98 58.28 1wnj h ARG 21 Cb 0.07 -0.08 0.02 0.00 -0.42 0.00 0.00 29.97 29.56 1wnj h ARG 21 CO 0.00 1.03 1.03 0.34 -1.51 0.00 0.00 179.97 180.86 1wnj s ASP 22 N -6.64 6.61 0.53 -3.80 2.15 -0.24 -4.88 116.67 110.41 1wnj s ASP 22 Ca -0.11 2.45 0.20 0.00 0.43 0.00 0.00 52.55 55.52 1wnj s ASP 22 Cb 0.13 -2.56 1.38 0.00 -0.30 0.00 0.00 42.92 41.58 1wnj s ASP 22 CO 0.86 -0.90 2.14 0.44 -0.17 0.00 0.00 175.17 177.53 1wnj h ASP 23 N 8.66 0.00 0.55 -0.34 5.19 -1.84 -2.57 116.42 126.07 1wnj h ASP 23 Ca -0.42 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 55.99 1wnj h ASP 23 Cb 1.20 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.71 1wnj h ASP 23 CO 0.93 0.00 -0.46 0.61 -3.12 0.00 0.00 179.24 177.20 1wnj n GLY 24 N -1.52 -1.27 3.74 2.75 0.00 -1.26 -4.91 105.19 102.72 1wnj n GLY 24 Ca -0.01 -0.33 -0.41 0.00 0.00 0.00 0.00 46.02 45.27 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 -3.03 7.00 0.55 1.61 0.15 -0.97 -4.89 113.70 114.11 1wnj s SER 25 Ca 0.11 2.34 0.26 0.00 0.70 0.00 0.00 55.95 59.36 1wnj s SER 25 Cb 0.18 -2.61 1.57 0.00 -1.71 0.00 0.00 66.02 63.44 1wnj s SER 25 CO 0.69 -0.42 2.16 0.00 1.20 0.00 0.00 173.24 176.86 1wnj h ALA 26 N 5.02 1.50 -2.26 5.45 0.00 -1.91 -3.40 119.26 123.66 1wnj h ALA 26 Ca -0.45 -0.05 -0.56 0.00 0.00 0.00 0.00 54.91 53.85 1wnj h ALA 26 Cb 1.21 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.97 1wnj h ALA 26 CO 0.74 0.08 0.76 0.08 0.00 0.00 0.00 179.25 180.90 1wnj s VAL 27 N -4.52 4.27 -0.02 0.00 1.01 -1.26 -4.00 120.40 115.87 1wnj s VAL 27 Ca -0.04 1.58 0.04 0.00 0.00 0.00 0.00 61.98 63.56 1wnj s VAL 27 Cb 0.15 -4.02 -0.06 0.00 0.00 0.00 0.00 36.38 32.45 1wnj s VAL 27 CO 0.59 -0.04 0.05 2.30 0.00 0.00 0.00 175.10 178.00 1wnj n ILE 28 N 4.84 0.14 -4.46 2.22 -6.64 -0.09 -4.28 119.36 111.09 1wnj n ILE 28 Ca 0.12 -0.14 -0.24 0.00 -1.77 0.00 0.00 62.75 60.72 1wnj n ILE 28 Cb 0.46 -0.26 -0.13 0.00 -1.44 0.00 0.00 39.64 38.26 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 -2.20 1.75 0.10 4.28 1.48 -0.71 -0.59 118.94 123.04 1wnj s TRP 29 Ca -0.02 -0.39 -0.01 0.00 -1.06 0.00 0.00 56.10 54.62 1wnj s TRP 29 Cb 0.02 -1.00 -0.04 0.00 -1.16 0.00 0.00 33.47 31.29 1wnj s TRP 29 CO 0.17 0.14 0.02 0.08 -4.06 0.00 0.00 176.95 173.29 1wnj s VAL 30 N -0.97 0.17 0.21 -0.66 1.01 0.21 -1.06 120.40 119.31 1wnj s VAL 30 Ca 0.06 -1.87 0.06 0.00 0.00 0.00 0.00 61.98 60.24 1wnj s VAL 30 Cb -0.09 -1.82 -0.05 0.00 0.00 0.00 0.00 36.38 34.42 1wnj s VAL 30 CO 0.03 -0.70 -0.10 0.42 0.00 0.00 0.00 175.10 174.75 1wnj s THR 31 N -3.98 1.48 -0.07 3.92 -4.23 -0.34 -0.73 115.64 111.69 1wnj s THR 31 Ca 0.17 -2.14 -0.00 0.00 -1.18 0.00 0.00 61.69 58.54 1wnj s THR 31 Cb 0.08 -2.10 0.02 0.00 1.34 0.00 0.00 72.50 71.84 1wnj s THR 31 CO -0.03 -0.55 -0.04 -0.36 -0.54 0.00 0.00 174.62 173.10 1wnj s PHE 32 N -3.13 0.90 0.65 3.99 0.08 -0.17 -0.74 117.98 119.55 1wnj s PHE 32 Ca 0.23 -0.31 0.02 0.00 0.12 0.00 0.00 56.93 56.99 1wnj s PHE 32 Cb 0.02 -0.86 0.10 0.00 -0.57 0.00 0.00 43.02 41.71 1wnj s PHE 32 CO 0.06 -0.32 0.89 0.15 -0.10 0.00 0.00 175.22 175.91 1wnj s LYS 33 N 1.50 2.01 0.02 0.44 -0.14 0.56 -3.13 119.74 121.00 1wnj s LYS 33 Ca -0.01 -1.19 0.08 0.00 -1.36 0.00 0.00 55.97 53.48 1wnj s LYS 33 Cb -0.13 -2.45 -0.03 0.00 -1.68 0.00 0.00 37.83 33.54 1wnj s LYS 33 CO -0.04 -1.15 -0.24 0.71 -0.76 0.00 0.00 175.35 173.88 1wnj s TYR 34 N -2.94 2.39 0.05 3.18 1.51 -1.26 -1.21 117.35 119.07 1wnj s TYR 34 Ca 0.63 -0.38 0.01 0.00 -1.01 0.00 0.00 57.07 56.33 1wnj s TYR 34 Cb -0.06 -1.45 -0.03 0.00 -0.11 0.00 0.00 41.96 40.31 1wnj s TYR 34 CO 0.42 0.10 -0.06 0.34 -1.11 0.00 0.00 175.55 175.24 1wnj s ASP 35 N -1.05 0.75 0.00 2.29 2.15 -1.08 -4.91 116.67 114.82 1wnj s ASP 35 Ca 0.12 -0.65 0.00 0.00 0.43 0.00 0.00 52.55 52.44 1wnj s ASP 35 Cb -0.10 0.07 0.00 0.00 -0.30 0.00 0.00 42.92 42.59 1wnj s ASP 35 CO 0.02 -0.30 0.00 0.61 -0.17 0.00 0.00 175.17 175.33 1wnj n GLY 36 N 1.13 0.41 2.49 2.66 0.00 -1.26 -0.48 105.19 110.14 1wnj n GLY 36 Ca -0.21 0.50 -0.07 0.00 0.00 0.00 0.00 46.02 46.24 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 1.80 2.62 -3.64 1.61 3.41 -1.26 -5.09 113.62 113.06 1wnj n SER 37 Ca 0.00 -2.60 -0.16 0.00 -0.26 0.00 0.00 58.87 55.85 1wnj n SER 37 Cb 0.00 -0.43 -0.08 0.00 -0.26 0.00 0.00 64.21 63.44 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 -3.91 0.00 -0.12 6.66 -1.32 0.37 -1.24 115.64 116.08 1wnj s THR 38 Ca 0.35 -1.90 -0.03 0.00 -1.21 0.00 0.00 61.69 58.90 1wnj s THR 38 Cb 0.35 -2.51 -0.03 0.00 -1.51 0.00 0.00 72.50 68.80 1wnj s THR 38 CO -0.02 0.00 -0.01 -0.63 -2.21 0.00 0.00 174.62 171.75 1wnj s ILE 39 N -3.63 4.22 0.15 5.08 -1.09 -1.24 -2.62 121.20 122.06 1wnj s ILE 39 Ca 0.37 -0.26 0.06 0.00 -2.23 0.00 0.00 60.65 58.59 1wnj s ILE 39 Cb 0.03 -2.81 -0.04 0.00 -1.58 0.00 0.00 42.46 38.06 1wnj s ILE 39 CO 0.20 0.55 -0.13 0.68 -1.23 0.00 0.00 174.94 175.02 1wnj s VAL 40 N -0.33 1.38 0.85 2.92 -7.23 -0.35 -2.67 120.40 114.97 1wnj s VAL 40 Ca 0.06 -1.98 -0.12 0.00 -1.81 0.00 0.00 61.98 58.14 1wnj s VAL 40 Cb -0.12 -1.78 0.10 0.00 0.56 0.00 0.00 36.38 35.14 1wnj s VAL 40 CO 0.02 -0.59 1.10 -2.16 -0.31 0.00 0.00 175.10 173.16 1wnj s PRO 41 N -3.33 1.63 0.00 4.82 0.04 -1.26 -0.32 135.00 136.58 1wnj s PRO 41 Ca 0.15 0.68 0.00 0.00 0.04 0.00 0.00 61.00 61.88 1wnj s PRO 41 Cb -0.01 -1.86 0.00 0.00 0.04 0.00 0.00 34.50 32.67 1wnj s PRO 41 CO 0.03 -1.95 0.00 0.41 0.04 0.00 0.00 177.00 175.53 1wnj n GLY 42 N -1.68 5.83 3.65 0.56 0.00 0.08 -4.11 105.19 109.52 1wnj n GLY 42 Ca 0.07 -1.54 -0.32 0.00 0.00 0.00 0.00 46.02 44.22 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 -0.21 -3.56 1.61 4.71 -1.26 -4.55 120.64 117.38 1wnj n GLU 43 Ca 0.00 0.01 -0.14 0.00 -0.01 0.00 0.00 57.16 57.02 1wnj n GLU 43 Cb 0.00 -2.34 -0.05 0.00 -1.01 0.00 0.00 31.44 28.04 1wnj n GLU 43 CO 0.00 0.00 0.00 1.14 0.09 0.00 0.00 177.13 178.36 1wnj s GLN 44 N -4.32 1.07 0.17 3.49 -2.07 -1.26 -1.20 119.66 115.54 1wnj s GLN 44 Ca 0.68 -0.28 -0.20 0.00 -1.82 0.00 0.00 55.36 53.74 1wnj s GLN 44 Cb -0.25 0.49 0.07 0.00 -1.09 0.00 0.00 33.01 32.23 1wnj s GLN 44 CO 0.56 -0.40 0.96 0.41 -1.32 0.00 0.00 175.29 175.51 1wnj n GLY 45 N 0.28 0.64 0.04 2.60 0.00 -0.22 -4.98 105.19 103.55 1wnj n GLY 45 Ca -0.18 -1.13 -0.01 0.00 0.00 0.00 0.00 46.02 44.69 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 -0.93 1.99 -3.07 4.61 0.00 -1.26 -0.91 120.51 120.95 1wnj n ALA 46 Ca -0.13 -0.68 -0.33 0.00 0.00 0.00 0.00 53.44 52.30 1wnj n ALA 46 Cb 0.54 -0.21 -0.13 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 -2.58 3.50 0.02 0.00 2.56 -1.26 -4.73 118.70 116.22 1wnj s GLU 47 Ca -0.06 -0.61 0.27 0.00 0.00 0.00 0.00 54.97 54.57 1wnj s GLU 47 Cb 0.06 -2.79 0.97 0.00 2.00 0.00 0.00 34.13 34.37 1wnj s GLU 47 CO 0.57 0.18 1.75 0.98 -0.56 0.00 0.00 175.26 178.18 1wnj n TYR 48 N 3.66 0.10 -0.30 5.30 9.36 -1.26 -3.81 117.16 130.21 1wnj n TYR 48 Ca -0.18 0.03 0.11 0.00 3.32 0.00 0.00 57.90 61.18 1wnj n TYR 48 Cb 0.52 -0.48 0.34 0.00 -0.63 0.00 0.00 39.34 39.10 1wnj n TYR 48 CO 0.00 0.00 0.00 0.37 0.22 0.00 0.00 176.86 177.45 1wnj h GLN 49 N 0.00 0.74 -0.18 2.98 4.15 -2.02 -0.30 115.11 120.48 1wnj h GLN 49 Ca 0.00 -0.04 -0.12 0.00 0.77 0.00 0.00 58.65 59.26 1wnj h GLN 49 Cb 0.53 -0.17 -0.01 0.00 0.21 0.00 0.00 27.48 28.04 1wnj h GLN 49 CO 0.00 0.49 -0.39 0.45 -1.93 0.00 0.00 178.83 177.45 1wnj h HIS 50 N 0.76 0.47 -0.94 3.99 3.86 -2.02 -3.05 115.15 118.22 1wnj h HIS 50 Ca 0.47 -0.13 0.04 0.00 -1.16 0.00 0.00 60.37 59.59 1wnj h HIS 50 Cb 0.69 -0.10 -0.06 0.00 1.06 0.00 0.00 27.41 29.00 1wnj h HIS 50 CO -0.00 0.73 0.62 0.35 0.86 0.00 0.00 177.93 180.49 1wnj h PHE 51 N 0.33 1.14 -0.27 2.45 3.04 -1.27 -1.72 116.94 120.64 1wnj h PHE 51 Ca 0.03 0.03 0.01 0.00 3.98 0.00 0.00 57.97 62.02 1wnj h PHE 51 Cb 0.84 -0.38 -0.01 0.00 2.56 0.00 0.00 35.95 38.95 1wnj h PHE 51 CO 0.02 0.65 0.18 0.82 -2.02 0.00 0.00 178.31 177.96 1wnj h ILE 52 N 1.17 1.05 0.00 1.41 1.08 -1.44 -1.93 117.51 118.85 1wnj h ILE 52 Ca 0.38 -0.12 -0.08 0.00 -0.39 0.00 0.00 64.86 64.65 1wnj h ILE 52 Cb 0.04 0.68 -0.01 0.00 -3.07 0.00 0.00 36.82 34.46 1wnj h ILE 52 CO -0.12 0.06 -0.39 1.56 -0.69 0.00 0.00 178.15 178.57 1wnj h GLN 53 N 0.34 0.00 0.00 2.37 4.20 -1.43 -3.31 115.11 117.29 1wnj h GLN 53 Ca 0.10 0.00 -0.08 0.00 0.06 0.00 0.00 58.65 58.74 1wnj h GLN 53 Cb -0.00 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 27.77 1wnj h GLN 53 CO -0.02 0.39 -0.44 1.96 -0.67 0.00 0.00 178.83 180.05 1wnj h GLN 54 N 0.00 0.00 -6.43 1.46 4.20 -1.27 -3.44 115.11 109.64 1wnj h GLN 54 Ca -0.00 0.00 -0.57 0.00 0.06 0.00 0.00 58.65 58.14 1wnj h GLN 54 Cb 1.27 0.00 -0.06 0.00 0.30 0.00 0.00 27.48 28.98 1wnj h GLN 54 CO 0.05 0.34 0.89 0.00 -0.67 0.00 0.00 178.83 179.44 1wnj n THR 56 N 6.19 0.00 0.00 0.00 -2.24 -1.26 -5.03 114.28 111.93 1wnj n THR 56 Ca 0.12 -0.90 0.00 0.00 -2.27 0.00 0.00 64.05 61.00 1wnj n THR 56 Cb 0.48 0.32 0.00 0.00 -2.10 0.00 0.00 70.33 69.02 1wnj n THR 56 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 1wnj n ASP 57 N -1.83 0.00 -0.23 3.42 5.75 -1.26 -4.10 116.55 118.30 1wnj n ASP 57 Ca -0.02 0.67 0.07 0.00 -0.01 0.00 0.00 54.79 55.50 1wnj n ASP 57 Cb 0.23 -0.17 -0.03 0.00 -1.03 0.00 0.00 41.12 40.12 1wnj n ASP 57 CO 0.00 0.00 0.00 -0.67 -0.11 0.00 0.00 177.20 176.42 1wnj n ASP 58 N -1.66 1.29 -4.72 -1.12 2.03 -1.26 -4.24 116.55 106.87 1wnj n ASP 58 Ca 0.00 -1.14 -0.42 0.00 0.52 0.00 0.00 54.79 53.75 1wnj n ASP 58 Cb 0.00 0.65 -0.03 0.00 -0.72 0.00 0.00 41.12 41.02 1wnj n ASP 58 CO 0.00 0.00 0.00 0.68 -1.92 0.00 0.00 177.20 175.96 1wnj s VAL 59 N -2.03 3.20 -0.23 5.18 -7.23 -1.26 -4.60 120.40 113.43 1wnj s VAL 59 Ca 0.10 0.90 -0.08 0.00 -1.81 0.00 0.00 61.98 61.09 1wnj s VAL 59 Cb 0.12 -3.57 -0.04 0.00 0.56 0.00 0.00 36.38 33.45 1wnj s VAL 59 CO 0.46 0.09 0.09 0.00 -0.31 0.00 0.00 175.10 175.43 1wnj s ARG 60 N 0.73 3.83 0.11 4.82 1.70 -1.26 -3.94 118.95 124.94 1wnj s ARG 60 Ca 0.63 -0.40 -0.03 0.00 -0.47 0.00 0.00 55.73 55.46 1wnj s ARG 60 Cb -0.37 -3.36 -0.03 0.00 -0.57 0.00 0.00 34.95 30.62 1wnj s ARG 60 CO 0.33 -0.02 0.08 -1.17 -1.08 0.00 0.00 175.30 173.43 1wnj s LEU 61 N 1.21 1.84 0.08 -1.89 2.96 -0.02 -4.89 118.68 117.96 1wnj s LEU 61 Ca 0.05 -1.04 0.05 0.00 -0.22 0.00 0.00 54.13 52.97 1wnj s LEU 61 Cb -0.14 0.47 -0.03 0.00 0.50 0.00 0.00 46.19 46.98 1wnj s LEU 61 CO 0.04 -0.71 -0.13 -0.36 -1.32 0.00 0.00 176.35 173.87 1wnj s PHE 62 N -3.98 1.16 0.12 5.38 0.40 -1.18 -0.53 117.98 119.35 1wnj s PHE 62 Ca 0.16 -0.53 -0.03 0.00 -0.60 0.00 0.00 56.93 55.93 1wnj s PHE 62 Cb 0.07 -0.64 -0.03 0.00 0.51 0.00 0.00 43.02 42.93 1wnj s PHE 62 CO -0.03 0.05 0.10 0.00 0.70 0.00 0.00 175.22 176.04 1wnj s ALA 63 N -1.72 0.50 -0.04 5.36 0.00 0.33 -1.00 121.76 125.18 1wnj s ALA 63 Ca 0.01 -1.21 -0.01 0.00 0.00 0.00 0.00 51.96 50.75 1wnj s ALA 63 Cb -0.07 0.71 0.03 0.00 0.00 0.00 0.00 23.12 23.79 1wnj s ALA 63 CO 0.02 -0.50 0.02 0.12 0.00 0.00 0.00 175.76 175.42 1wnj s PHE 64 N -3.99 0.31 -0.01 0.00 5.36 0.09 -0.38 117.98 119.35 1wnj s PHE 64 Ca 0.17 0.05 0.02 0.00 -0.96 0.00 0.00 56.93 56.22 1wnj s PHE 64 Cb 0.06 -0.53 -0.00 0.00 -0.34 0.00 0.00 43.02 42.21 1wnj s PHE 64 CO -0.02 -0.20 -0.08 0.08 -1.46 0.00 0.00 175.22 173.54 1wnj s VAL 65 N 1.69 0.64 -0.36 3.12 1.01 -0.99 -0.62 120.40 124.89 1wnj s VAL 65 Ca -0.01 -0.32 -0.28 0.00 0.00 0.00 0.00 61.98 61.37 1wnj s VAL 65 Cb -0.13 -0.55 0.02 0.00 0.00 0.00 0.00 36.38 35.72 1wnj s VAL 65 CO -0.03 0.19 1.05 -0.60 0.00 0.00 0.00 175.10 175.71 1wnj s ARG 66 N -0.03 3.96 -0.04 2.72 3.52 0.24 -2.21 118.95 127.11 1wnj s ARG 66 Ca 0.01 0.88 0.02 0.00 -0.13 0.00 0.00 55.73 56.51 1wnj s ARG 66 Cb -0.05 -3.78 0.01 0.00 -1.56 0.00 0.00 34.95 29.57 1wnj s ARG 66 CO -0.00 -0.99 -0.09 0.12 -0.81 0.00 0.00 175.30 173.53 1wnj s PHE 67 N 3.75 1.02 -0.14 5.12 2.19 0.17 -4.92 117.98 125.18 1wnj s PHE 67 Ca 0.44 -0.29 -0.14 0.00 0.33 0.00 0.00 56.93 57.27 1wnj s PHE 67 Cb -0.11 -0.76 -0.05 0.00 -1.31 0.00 0.00 43.02 40.79 1wnj s PHE 67 CO 0.19 -0.16 0.31 0.99 1.83 0.00 0.00 175.22 178.38 1wnj s THR 68 N 0.44 5.28 0.02 0.12 2.01 -1.26 -0.71 115.64 121.54 1wnj s THR 68 Ca -0.07 0.58 -0.26 0.00 0.31 0.00 0.00 61.69 62.25 1wnj s THR 68 Cb -0.11 -3.64 -0.05 0.00 0.01 0.00 0.00 72.50 68.71 1wnj s THR 68 CO 0.01 0.42 0.81 -0.89 -0.69 0.00 0.00 174.62 174.28 1wnj s THR 69 N 0.22 4.80 0.03 -0.82 2.01 -1.26 -4.97 115.64 115.66 1wnj s THR 69 Ca 0.18 1.72 -0.34 0.00 0.31 0.00 0.00 61.69 63.56 1wnj s THR 69 Cb -0.13 -4.16 -0.17 0.00 0.01 0.00 0.00 72.50 68.04 1wnj s THR 69 CO 0.05 0.29 0.86 0.61 -0.69 0.00 0.00 174.62 175.75 1wnj n GLY 70 N 2.64 -0.47 3.28 4.40 0.00 -1.26 -4.44 105.19 109.34 1wnj n GLY 70 Ca 0.00 0.61 -0.33 0.00 0.00 0.00 0.00 46.02 46.29 1wnj n GLY 70 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1wnj n ASP 71 N 1.40 -2.56 -1.69 1.61 8.00 -1.26 -4.94 116.55 117.12 1wnj n ASP 71 Ca 0.17 0.05 -0.05 0.00 0.71 0.00 0.00 54.79 55.67 1wnj n ASP 71 Cb 0.10 -0.98 -0.01 0.00 -0.02 0.00 0.00 41.12 40.20 1wnj n ASP 71 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1wnj n ALA 72 N -3.98 -0.01 0.06 2.24 0.00 -1.26 -5.00 120.51 112.56 1wnj n ALA 72 Ca 0.02 -0.57 0.00 0.00 0.00 0.00 0.00 53.44 52.89 1wnj n ALA 72 Cb 0.60 0.46 0.02 0.00 0.00 0.00 0.00 19.45 20.53 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 0.03 -3.82 0.00 2.81 -1.26 -4.47 117.12 110.22 1wnj n MET 73 Ca 0.01 0.00 -0.12 0.00 -1.81 0.00 0.00 57.70 55.78 1wnj n MET 73 Cb 0.20 -1.35 -0.11 0.00 -0.71 0.00 0.00 33.22 31.25 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 -1.99 -0.13 1.06 7.83 0.01 -1.26 -5.17 113.70 114.04 1wnj s SER 74 Ca 0.01 0.15 -0.12 0.00 1.31 0.00 0.00 55.95 57.30 1wnj s SER 74 Cb 0.00 0.34 0.22 0.00 0.21 0.00 0.00 66.02 66.80 1wnj s SER 74 CO 0.01 -0.25 1.07 -0.54 0.41 0.00 0.00 173.24 173.93 1wnj s LYS 75 N -0.68 -0.08 0.02 12.44 -0.14 -1.26 -4.85 119.74 125.18 1wnj s LYS 75 Ca -0.08 0.83 0.00 0.00 -1.36 0.00 0.00 55.97 55.37 1wnj s LYS 75 Cb -0.04 -1.65 -0.02 0.00 -1.68 0.00 0.00 37.83 34.44 1wnj s LYS 75 CO 0.01 -3.16 -0.03 1.03 -0.76 0.00 0.00 175.35 172.45 1wnj s ARG 76 N -4.68 0.29 -0.12 1.68 3.00 -1.26 -4.95 118.95 112.91 1wnj s ARG 76 Ca 0.67 -0.52 -0.05 0.00 0.00 0.00 0.00 55.73 55.83 1wnj s ARG 76 Cb -0.22 0.04 0.06 0.00 0.00 0.00 0.00 34.95 34.82 1wnj s ARG 76 CO 0.61 -0.03 0.25 0.45 0.00 0.00 0.00 175.30 176.58 1wnj s SER 77 N -1.20 0.14 0.33 0.23 0.15 -1.26 -4.17 113.70 107.91 1wnj s SER 77 Ca -0.12 0.55 0.04 0.00 0.70 0.00 0.00 55.95 57.12 1wnj s SER 77 Cb -0.08 0.56 -0.03 0.00 -1.71 0.00 0.00 66.02 64.75 1wnj s SER 77 CO -0.01 -0.21 0.19 -0.54 1.20 0.00 0.00 173.24 173.87 1wnj s LYS 78 N 1.96 1.70 -0.06 5.44 1.02 0.12 -4.97 119.74 124.94 1wnj s LYS 78 Ca -0.03 -1.99 0.01 0.00 0.02 0.00 0.00 55.97 53.98 1wnj s LYS 78 Cb -0.11 -0.07 0.02 0.00 -0.52 0.00 0.00 37.83 37.15 1wnj s LYS 78 CO -0.08 -0.51 -0.06 -0.06 -0.92 0.00 0.00 175.35 173.71 1wnj s PHE 79 N -3.50 1.03 -0.28 3.18 0.08 -1.26 -0.66 117.98 116.57 1wnj s PHE 79 Ca 0.35 -0.37 -0.08 0.00 0.12 0.00 0.00 56.93 56.95 1wnj s PHE 79 Cb 0.04 -0.87 -0.02 0.00 -0.57 0.00 0.00 43.02 41.60 1wnj s PHE 79 CO 0.20 -0.28 0.10 0.00 -0.10 0.00 0.00 175.22 175.14 1wnj s ALA 80 N 1.09 3.20 -0.39 5.36 0.00 -0.94 -1.36 121.76 128.73 1wnj s ALA 80 Ca -0.08 -1.26 -0.24 0.00 0.00 0.00 0.00 51.96 50.38 1wnj s ALA 80 Cb -0.14 -2.21 0.01 0.00 0.00 0.00 0.00 23.12 20.78 1wnj s ALA 80 CO -0.01 -0.69 0.81 -1.17 0.00 0.00 0.00 175.76 174.69 1wnj s LEU 81 N 1.60 4.13 0.03 0.00 1.98 -0.40 -2.35 118.68 123.68 1wnj s LEU 81 Ca 0.05 0.28 -0.04 0.00 -2.89 0.00 0.00 54.13 51.53 1wnj s LEU 81 Cb -0.16 -3.05 -0.05 0.00 0.66 0.00 0.00 46.19 43.59 1wnj s LEU 81 CO 0.05 -0.80 0.25 -0.63 -1.89 0.00 0.00 176.35 173.33 1wnj s ILE 82 N 3.22 5.33 -0.12 6.68 1.01 0.49 -0.62 121.20 137.18 1wnj s ILE 82 Ca 0.32 -0.02 0.01 0.00 0.00 0.00 0.00 60.65 60.96 1wnj s ILE 82 Cb -0.13 -3.58 0.02 0.00 0.01 0.00 0.00 42.46 38.78 1wnj s ILE 82 CO 0.19 0.28 -0.13 -0.89 0.00 0.00 0.00 174.94 174.38 1wnj s THR 83 N -1.39 1.41 -0.24 2.92 2.01 -0.04 -0.51 115.64 119.81 1wnj s THR 83 Ca 0.30 -0.57 -0.09 0.00 0.31 0.00 0.00 61.69 61.65 1wnj s THR 83 Cb -0.13 -1.32 -0.04 0.00 0.01 0.00 0.00 72.50 71.02 1wnj s THR 83 CO 0.20 0.43 0.11 0.86 -0.69 0.00 0.00 174.62 175.52 1wnj s TRP 84 N 1.20 3.19 -0.28 4.92 -0.11 0.31 -0.95 118.94 127.23 1wnj s TRP 84 Ca -0.03 -0.08 -0.03 0.00 1.22 0.00 0.00 56.10 57.19 1wnj s TRP 84 Cb -0.14 -2.23 0.11 0.00 -1.50 0.00 0.00 33.47 29.71 1wnj s TRP 84 CO -0.04 -0.11 0.20 0.42 -4.62 0.00 0.00 176.95 172.79 1wnj s ILE 85 N 1.22 -0.21 0.77 5.86 -1.09 -0.14 -0.84 121.20 126.76 1wnj s ILE 85 Ca 0.06 -0.57 -0.14 0.00 -2.23 0.00 0.00 60.65 57.76 1wnj s ILE 85 Cb -0.14 -0.93 0.06 0.00 -1.58 0.00 0.00 42.46 39.86 1wnj s ILE 85 CO 0.05 -0.56 1.23 -0.83 -1.23 0.00 0.00 174.94 173.59 1wnj s GLY 86 N 2.22 2.32 0.00 6.18 0.00 -1.25 -4.10 107.32 112.68 1wnj s GLY 86 Ca 0.09 0.93 0.23 0.00 0.00 0.00 0.00 44.72 45.96 1wnj s GLY 86 CO -0.32 1.35 1.73 -2.21 0.00 0.00 0.00 173.10 173.65 1wnj n GLU 87 N -2.98 0.48 0.08 2.90 2.13 -1.26 -3.18 120.64 118.81 1wnj n GLU 87 Ca 0.14 0.05 -0.17 0.00 0.66 0.00 0.00 57.16 57.83 1wnj n GLU 87 Cb 0.50 -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 -2.87 4.31 2.35 -1.90 -3.43 115.58 114.48 1wnj h ASN 88 Ca 0.00 -0.56 -0.55 0.00 -0.55 0.00 0.00 56.30 54.64 1wnj h ASN 88 Cb 0.12 -0.14 -0.01 0.00 0.05 0.00 0.00 38.32 38.34 1wnj h ASN 88 CO 0.00 1.46 0.87 0.54 -1.65 0.00 0.00 177.43 178.65 1wnj s VAL 89 N -2.62 3.78 0.87 2.81 0.11 -1.19 -4.99 120.40 119.17 1wnj s VAL 89 Ca -0.08 1.11 -0.13 0.00 -2.93 0.00 0.00 61.98 59.95 1wnj s VAL 89 Cb 0.07 -3.72 0.12 0.00 -1.53 0.00 0.00 36.38 31.32 1wnj s VAL 89 CO 0.87 -0.03 1.19 -0.55 -3.33 0.00 0.00 175.10 173.26 1wnj s SER 90 N 2.08 3.90 0.43 3.54 0.15 -1.26 -4.73 113.70 117.81 1wnj s SER 90 Ca 0.64 0.72 0.24 0.00 0.70 0.00 0.00 55.95 58.25 1wnj s SER 90 Cb -0.30 -1.14 1.26 0.00 -1.71 0.00 0.00 66.02 64.13 1wnj s SER 90 CO 0.25 -2.28 1.73 1.23 1.20 0.00 0.00 173.24 175.37 1wnj h GLY 91 N -1.32 1.06 0.89 9.45 0.00 -1.95 -0.07 103.07 111.13 1wnj h GLY 91 Ca -0.47 -0.15 -0.03 0.00 0.00 0.00 0.00 47.33 46.68 1wnj h GLY 91 CO 0.59 -0.19 -0.32 -2.00 0.00 0.00 0.00 176.54 174.62 1wnj h LEU 92 N 0.25 -0.75 -0.79 3.11 6.46 -1.99 0.18 115.31 121.78 1wnj h LEU 92 Ca 0.66 -0.01 -0.09 0.00 -0.12 0.00 0.00 57.88 58.32 1wnj h LEU 92 Cb 1.93 0.19 -0.02 0.00 -0.73 0.00 0.00 40.66 42.04 1wnj h LEU 92 CO -0.29 -0.46 -0.06 1.56 -0.62 0.00 0.00 178.44 178.57 1wnj h GLN 93 N -1.01 0.85 -0.29 1.25 4.20 -1.67 -2.11 115.11 116.33 1wnj h GLN 93 Ca -0.09 -0.27 -0.01 0.00 0.06 0.00 0.00 58.65 58.34 1wnj h GLN 93 Cb 0.71 -0.08 -0.02 0.00 0.30 0.00 0.00 27.48 28.40 1wnj h GLN 93 CO 0.15 0.89 0.11 -0.09 -0.67 0.00 0.00 178.83 179.22 1wnj h ARG 94 N 0.78 0.40 0.00 1.46 2.43 -1.01 -1.32 114.38 117.11 1wnj h ARG 94 Ca 0.14 -0.04 -0.02 0.00 -0.81 0.00 0.00 59.98 59.24 1wnj h ARG 94 Cb 0.55 -0.08 -0.00 0.00 -0.42 0.00 0.00 29.97 30.02 1wnj h ARG 94 CO 0.03 0.33 -0.10 0.00 -1.51 0.00 0.00 179.97 178.72 1wnj h ALA 95 N 1.73 1.69 0.47 2.80 0.00 0.08 0.44 119.26 126.48 1wnj h ALA 95 Ca 0.10 -0.09 -0.02 0.00 0.00 0.00 0.00 54.91 54.89 1wnj h ALA 95 Cb 0.09 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.87 1wnj h ALA 95 CO -0.01 0.13 -0.23 0.87 0.00 0.00 0.00 179.25 180.01 1wnj h LYS 96 N 0.00 -0.61 -0.63 0.00 6.56 -1.17 -0.77 116.57 119.96 1wnj h LYS 96 Ca -0.00 0.04 0.13 0.00 -1.06 0.00 0.00 60.65 59.76 1wnj h LYS 96 Cb 0.20 0.14 -0.10 0.00 -0.57 0.00 0.00 32.23 31.90 1wnj h LYS 96 CO 0.01 -0.34 0.08 1.15 -2.06 0.00 0.00 179.45 178.29 1wnj h THR 97 N -0.79 0.55 -0.02 -0.16 2.02 -1.39 0.35 112.91 113.47 1wnj h THR 97 Ca -0.06 -0.07 0.01 0.00 0.77 0.00 0.00 66.41 67.06 1wnj h THR 97 Cb 0.56 0.34 -0.00 0.00 -1.74 0.00 0.00 68.15 67.31 1wnj h THR 97 CO 0.11 0.04 0.02 1.23 0.37 0.00 0.00 175.52 177.29 1wnj h GLY 98 N 0.19 0.00 -0.10 2.16 0.00 -0.64 -0.51 103.07 104.17 1wnj h GLY 98 Ca 0.33 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.66 1wnj h GLY 98 CO -0.48 0.00 -0.79 2.41 0.00 0.00 0.00 176.54 177.68 1wnj n THR 99 N -3.91 0.00 -0.03 4.70 -1.04 0.16 -4.46 114.28 109.70 1wnj n THR 99 Ca -0.02 -0.10 0.03 0.00 -2.04 0.00 0.00 64.05 61.91 1wnj n THR 99 Cb 0.11 1.02 -0.13 0.00 -1.82 0.00 0.00 70.33 69.52 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 -1.27 1.13 -0.33 8.00 8.00 0.98 -4.46 116.55 128.60 1wnj n ASP 100 Ca 0.04 0.00 0.23 0.00 0.71 0.00 0.00 54.79 55.77 1wnj n ASP 100 Cb 0.29 1.46 0.51 0.00 -0.02 0.00 0.00 41.12 43.36 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 0.37 -0.44 -1.24 1.57 -1.35 0.17 116.57 115.65 1wnj h LYS 101 Ca -0.15 -0.02 0.01 0.00 -1.87 0.00 0.00 60.65 58.62 1wnj h LYS 101 Cb 1.20 -0.08 -0.02 0.00 0.08 0.00 0.00 32.23 33.40 1wnj h LYS 101 CO 0.01 0.25 0.29 0.00 -0.57 0.00 0.00 179.45 179.42 1wnj h THR 102 N 0.38 1.10 0.50 -0.16 1.03 -1.87 0.86 112.91 114.74 1wnj h THR 102 Ca 0.62 -0.20 -0.02 0.00 -0.01 0.00 0.00 66.41 66.80 1wnj h THR 102 Cb 1.57 0.48 0.00 0.00 -1.07 0.00 0.00 68.15 69.13 1wnj h THR 102 CO -0.32 0.10 -0.24 -0.07 -0.01 0.00 0.00 175.52 174.98 1wnj h LEU 103 N 0.57 -0.56 -1.78 0.00 3.38 -0.95 -0.18 115.31 115.78 1wnj h LEU 103 Ca 0.16 0.02 -0.02 0.00 0.09 0.00 0.00 57.88 58.13 1wnj h LEU 103 Cb -0.03 0.15 -0.00 0.00 0.09 0.00 0.00 40.66 40.86 1wnj h LEU 103 CO -0.04 -0.23 -0.07 1.62 0.09 0.00 0.00 178.44 179.81 1wnj h VAL 104 N -1.01 1.07 -0.69 1.22 3.04 -1.56 -1.70 116.25 116.62 1wnj h VAL 104 Ca -0.07 -0.33 -0.03 0.00 -1.01 0.00 0.00 66.70 65.26 1wnj h VAL 104 Cb 0.51 1.13 -0.03 0.00 -2.01 0.00 0.00 31.29 30.89 1wnj h VAL 104 CO 0.11 0.10 0.30 0.50 -1.01 0.00 0.00 177.57 177.57 1wnj h LYS 105 N 0.05 1.01 -0.06 4.17 3.11 -0.66 0.63 116.57 124.82 1wnj h LYS 105 Ca 0.01 -0.17 0.02 0.00 -2.81 0.00 0.00 60.65 57.70 1wnj h LYS 105 Cb 0.16 -0.17 -0.00 0.00 -1.00 0.00 0.00 32.23 31.21 1wnj h LYS 105 CO 0.01 0.82 0.07 0.93 -2.81 0.00 0.00 179.45 178.47 1wnj h GLU 106 N 0.97 0.00 0.00 1.90 4.39 -0.07 -0.47 114.58 121.30 1wnj h GLU 106 Ca 0.23 0.00 -0.08 0.00 0.34 0.00 0.00 59.36 59.85 1wnj h GLU 106 Cb 0.17 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.81 1wnj h GLU 106 CO -0.02 0.00 -0.58 0.28 -1.16 0.00 0.00 179.01 177.53 1wnj h VAL 107 N 0.00 0.75 0.00 3.13 2.07 -1.20 -3.38 116.25 117.61 1wnj h VAL 107 Ca 0.03 -1.74 0.00 0.00 0.82 0.00 0.00 66.70 65.81 1wnj h VAL 107 Cb 0.17 1.59 0.00 0.00 -1.52 0.00 0.00 31.29 31.52 1wnj h VAL 107 CO -0.00 0.25 0.00 0.52 0.02 0.00 0.00 177.57 178.36 1wnj n VAL 108 N -4.58 0.16 0.16 2.57 0.31 0.13 -4.58 118.33 112.50 1wnj n VAL 108 Ca -0.16 0.00 0.17 0.00 -0.01 0.00 0.00 64.34 64.34 1wnj n VAL 108 Cb 0.42 -0.50 0.60 0.00 -0.91 0.00 0.00 33.84 33.45 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 0.23 0.00 -3.53 5.55 1.08 -1.28 -3.02 115.11 114.14 1wnj h GLN 109 Ca 0.00 0.00 -0.73 0.00 -1.45 0.00 0.00 58.65 56.47 1wnj h GLN 109 Cb 0.48 0.00 -0.32 0.00 -0.05 0.00 0.00 27.48 27.59 1wnj h GLN 109 CO 0.00 0.00 -0.05 1.21 -0.95 0.00 0.00 178.83 179.04 1wnj s ASN 110 N -4.31 6.14 0.30 1.46 2.47 -1.26 -5.01 114.94 114.73 1wnj s ASN 110 Ca -0.03 -3.25 -0.04 0.00 0.42 0.00 0.00 52.86 49.96 1wnj s ASN 110 Cb 0.10 -2.00 -0.01 0.00 -1.45 0.00 0.00 41.25 37.90 1wnj s ASN 110 CO 0.35 -0.33 0.42 0.72 -3.72 0.00 0.00 177.10 174.54 1wnj s PHE 111 N -0.66 0.94 -0.10 0.43 -0.71 -1.14 -4.91 117.98 111.82 1wnj s PHE 111 Ca 0.23 -1.18 -0.13 0.00 -1.04 0.00 0.00 56.93 54.81 1wnj s PHE 111 Cb -0.12 -0.11 -0.04 0.00 -1.21 0.00 0.00 43.02 41.54 1wnj s PHE 111 CO -0.08 -1.02 -0.25 0.00 -1.34 0.00 0.00 175.22 172.52 1wnj n ALA 112 N -0.48 1.40 -2.75 1.99 0.00 -0.46 -4.90 120.51 115.30 1wnj n ALA 112 Ca 0.01 -0.59 -0.13 0.00 0.00 0.00 0.00 53.44 52.73 1wnj n ALA 112 Cb 0.62 0.08 -0.06 0.00 0.00 0.00 0.00 19.45 20.09 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 -2.61 1.61 0.19 0.00 3.01 -1.16 -5.05 119.74 115.72 1wnj s LYS 113 Ca -0.21 -1.59 0.08 0.00 -1.01 0.00 0.00 55.97 53.24 1wnj s LYS 113 Cb 0.03 0.40 -0.04 0.00 -1.01 0.00 0.00 37.83 37.20 1wnj s LYS 113 CO 0.31 -0.63 -0.15 -1.83 0.51 0.00 0.00 175.35 173.55 1wnj s GLU 114 N -3.66 1.29 0.05 1.68 -1.05 -1.26 -1.28 118.70 114.47 1wnj s GLU 114 Ca 0.31 -1.52 0.00 0.00 -0.15 0.00 0.00 54.97 53.61 1wnj s GLU 114 Cb 0.02 -1.13 -0.03 0.00 -0.44 0.00 0.00 34.13 32.54 1wnj s GLU 114 CO 0.15 0.20 -0.04 0.12 0.95 0.00 0.00 175.26 176.64 1wnj s PHE 115 N -2.73 0.54 -0.07 4.83 2.19 0.21 -4.90 117.98 118.05 1wnj s PHE 115 Ca 0.20 -0.79 0.02 0.00 0.33 0.00 0.00 56.93 56.69 1wnj s PHE 115 Cb -0.02 -0.36 0.01 0.00 -1.31 0.00 0.00 43.02 41.34 1wnj s PHE 115 CO 0.06 -0.23 -0.13 0.08 1.83 0.00 0.00 175.22 176.84 1wnj s VAL 116 N -2.72 1.16 0.08 3.12 1.01 -1.26 -0.86 120.40 120.93 1wnj s VAL 116 Ca -0.02 -0.49 0.04 0.00 0.00 0.00 0.00 61.98 61.51 1wnj s VAL 116 Cb -0.01 -1.05 -0.03 0.00 0.00 0.00 0.00 36.38 35.29 1wnj s VAL 116 CO -0.05 0.36 -0.11 -0.63 0.00 0.00 0.00 175.10 174.67 1wnj s ILE 117 N 0.64 0.95 0.00 2.22 1.09 -0.12 -4.95 121.20 121.03 1wnj s ILE 117 Ca -0.15 -1.48 0.00 0.00 -1.10 0.00 0.00 60.65 57.93 1wnj s ILE 117 Cb -0.16 -1.19 0.00 0.00 -1.06 0.00 0.00 42.46 40.06 1wnj s ILE 117 CO 0.04 -0.44 0.00 -1.54 -0.10 0.00 0.00 174.94 172.90 1wnj n SER 118 N 0.87 0.00 -4.23 3.58 3.41 -1.26 -0.97 113.62 115.02 1wnj n SER 118 Ca -0.18 -0.02 -0.17 0.00 -0.26 0.00 0.00 58.87 58.24 1wnj n SER 118 Cb 0.56 0.00 -0.11 0.00 -0.26 0.00 0.00 64.21 64.40 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 0.00 1.92 0.34 4.04 2.15 -1.26 -4.40 116.67 119.46 1wnj s ASP 119 Ca 0.00 -0.82 0.12 0.00 0.43 0.00 0.00 52.55 52.29 1wnj s ASP 119 Cb 0.00 -0.06 0.59 0.00 -0.30 0.00 0.00 42.92 43.15 1wnj s ASP 119 CO 0.00 -0.17 1.74 -0.09 -0.17 0.00 0.00 175.17 176.49 1wnj h ARG 120 N 3.50 0.00 0.01 4.34 1.12 -1.98 -1.28 114.38 120.10 1wnj h ARG 120 Ca -0.39 0.00 -0.10 0.00 -1.11 0.00 0.00 59.98 58.38 1wnj h ARG 120 Cb 1.20 0.00 0.01 0.00 -0.01 0.00 0.00 29.97 31.16 1wnj h ARG 120 CO 0.51 0.46 -0.38 0.87 -3.11 0.00 0.00 179.97 178.33 1wnj h LYS 121 N 0.00 0.23 -0.18 0.20 1.79 -1.98 -3.32 116.57 113.31 1wnj h LYS 121 Ca -0.00 -0.27 0.05 0.00 -2.18 0.00 0.00 60.65 58.25 1wnj h LYS 121 Cb 0.83 0.08 -0.01 0.00 -1.58 0.00 0.00 32.23 31.55 1wnj h LYS 121 CO 0.06 1.00 0.27 1.49 -1.08 0.00 0.00 179.45 181.20 1wnj h GLU 122 N -0.42 0.00 0.00 3.15 4.81 -1.93 -1.46 114.58 118.73 1wnj h GLU 122 Ca -0.05 0.00 -0.06 0.00 -0.13 0.00 0.00 59.36 59.12 1wnj h GLU 122 Cb 1.15 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.52 1wnj h GLU 122 CO 0.07 0.00 -0.28 1.25 -0.73 0.00 0.00 179.01 179.32 1wnj h LEU 123 N 0.00 0.00 -9.51 1.64 7.12 -1.33 -3.47 115.31 109.76 1wnj h LEU 123 Ca 0.09 0.00 -0.53 0.00 0.13 0.00 0.00 57.88 57.56 1wnj h LEU 123 Cb 0.63 0.00 0.02 0.00 -0.53 0.00 0.00 40.66 40.78 1wnj h LEU 123 CO -0.00 0.28 0.73 -1.61 -0.13 0.00 0.00 178.44 177.72 1wnj s GLU 124 N -3.09 4.32 0.50 1.25 2.02 -0.55 -4.91 118.70 118.24 1wnj s GLU 124 Ca 0.05 2.03 0.22 0.00 0.02 0.00 0.00 54.97 57.29 1wnj s GLU 124 Cb 0.07 -3.32 1.20 0.00 0.10 0.00 0.00 34.13 32.17 1wnj s GLU 124 CO 0.71 -0.45 1.63 0.93 0.02 0.00 0.00 175.26 178.10 1wnj h GLU 125 N 7.02 0.00 0.60 1.61 4.39 -1.91 -3.11 114.58 123.18 1wnj h GLU 125 Ca -0.41 0.00 -0.03 0.00 0.34 0.00 0.00 59.36 59.26 1wnj h GLU 125 Cb 1.20 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 29.86 1wnj h GLU 125 CO 0.87 0.00 -0.29 0.22 -1.16 0.00 0.00 179.01 178.65 1wnj h ASP 126 N 0.00 -0.69 1.21 1.42 3.58 -1.94 -1.23 116.42 118.77 1wnj h ASP 126 Ca 0.00 -0.03 -0.12 0.00 0.42 0.00 0.00 57.03 57.30 1wnj h ASP 126 Cb 0.60 0.18 -0.02 0.00 1.72 0.00 0.00 39.33 41.81 1wnj h ASP 126 CO 0.00 -0.34 -0.56 2.19 -2.88 0.00 0.00 179.24 177.66 1wnj h PHE 127 N -1.07 0.00 -0.93 0.28 -0.00 -1.92 -3.02 116.94 110.27 1wnj h PHE 127 Ca -0.08 0.00 0.08 0.00 -0.00 0.00 0.00 57.97 57.96 1wnj h PHE 127 Cb 0.67 0.00 -0.07 0.00 -0.00 0.00 0.00 35.95 36.55 1wnj h PHE 127 CO 0.00 0.56 0.59 0.82 -0.00 0.00 0.00 178.31 180.28 1wnj h ILE 128 N 0.00 1.02 -0.20 0.88 2.04 -1.53 0.58 117.51 120.30 1wnj h ILE 128 Ca -0.01 -0.35 0.05 0.00 1.00 0.00 0.00 64.86 65.56 1wnj h ILE 128 Cb 1.31 -0.10 -0.06 0.00 -0.74 0.00 0.00 36.82 37.23 1wnj h ILE 128 CO 0.07 0.19 -0.19 0.11 0.00 0.00 0.00 178.15 178.33 1wnj h LYS 129 N 1.03 -0.20 0.00 2.37 1.57 -1.08 0.23 116.57 120.49 1wnj h LYS 129 Ca 0.42 0.01 -0.06 0.00 -1.87 0.00 0.00 60.65 59.15 1wnj h LYS 129 Cb 0.25 0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.59 1wnj h LYS 129 CO -0.20 -0.13 -0.29 1.03 -0.57 0.00 0.00 179.45 179.29 1wnj h SER 130 N -0.21 0.00 -0.01 0.86 0.87 -1.43 -2.02 113.55 111.61 1wnj h SER 130 Ca 0.12 0.00 -0.00 0.00 -1.23 0.00 0.00 61.79 60.68 1wnj h SER 130 Cb 0.39 0.00 -0.00 0.00 -0.44 0.00 0.00 62.40 62.35 1wnj h SER 130 CO -0.33 0.29 -0.00 -0.08 -0.53 0.00 0.00 176.83 176.18 1wnj h GLU 131 N 0.00 0.03 -0.04 2.24 4.57 -0.09 -2.68 114.58 118.62 1wnj h GLU 131 Ca -0.00 -0.01 0.01 0.00 -1.18 0.00 0.00 59.36 58.18 1wnj h GLU 131 Cb 0.91 -0.00 -0.00 0.00 -0.16 0.00 0.00 28.75 29.50 1wnj h GLU 131 CO 0.04 0.40 0.06 -0.07 -1.18 0.00 0.00 179.01 178.26 1wnj h LEU 132 N -0.35 0.00 0.19 1.64 3.38 -0.48 -0.26 115.31 119.42 1wnj h LEU 132 Ca 0.00 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 1wnj h LEU 132 Cb 0.39 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.14 1wnj h LEU 132 CO 0.00 0.00 -0.09 0.11 0.09 0.00 0.00 178.44 178.55 1wnj h LYS 133 N 0.00 -0.24 -0.40 1.13 1.57 -1.04 -2.44 116.57 115.15 1wnj h LYS 133 Ca 0.02 0.02 0.07 0.00 -1.87 0.00 0.00 60.65 58.89 1wnj h LYS 133 Cb 0.13 0.05 -0.06 0.00 0.08 0.00 0.00 32.23 32.44 1wnj h LYS 133 CO -0.00 0.10 0.01 0.87 -0.57 0.00 0.00 179.45 179.86 1wnj h LYS 134 N -0.63 0.11 0.00 3.15 1.57 -0.82 0.77 116.57 120.72 1wnj h LYS 134 Ca -0.03 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.75 1wnj h LYS 134 Cb 0.46 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.74 1wnj h LYS 134 CO 0.04 0.07 0.00 0.00 -0.57 0.00 0.00 179.45 178.99 1wnj n ALA 135 N -2.55 1.38 -0.06 3.86 0.00 -0.44 -2.68 120.51 120.03 1wnj n ALA 135 Ca 0.03 -0.03 -0.06 0.00 0.00 0.00 0.00 53.44 53.38 1wnj n ALA 135 Cb 0.21 -1.10 -0.02 0.00 0.00 0.00 0.00 19.45 18.53 1wnj n ALA 135 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1wnj n GLY 136 N -0.80 -0.57 0.00 0.00 0.00 0.01 -5.04 105.19 98.78 1wnj n GLY 136 Ca 0.02 -0.22 0.00 0.00 0.00 0.00 0.00 46.02 45.83 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 1.50 1.44 3.60 -0.02 0.00 0.05 -5.10 105.19 106.66 1wnj n GLY 137 Ca -0.09 -0.90 -0.29 0.00 0.00 0.00 0.00 46.02 44.74 1wnj n GLY 137 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wnj s ALA 138 N -1.00 0.44 -0.26 4.61 0.00 -1.26 -3.76 121.76 120.53 1wnj s ALA 138 Ca 0.00 -0.50 -0.03 0.00 0.00 0.00 0.00 51.96 51.43 1wnj s ALA 138 Cb 0.00 -3.07 0.09 0.00 0.00 0.00 0.00 23.12 20.13 1wnj s ALA 138 CO 0.00 -3.35 0.10 1.21 0.00 0.00 0.00 175.76 173.71 1wnj s ASN 139 N -3.36 3.33 -0.15 0.00 2.47 -1.26 -4.93 114.94 111.05 1wnj s ASN 139 Ca 0.67 -1.17 -0.01 0.00 0.42 0.00 0.00 52.86 52.78 1wnj s ASN 139 Cb -0.18 -0.51 0.04 0.00 -1.45 0.00 0.00 41.25 39.16 1wnj s ASN 139 CO 0.59 -0.39 -0.04 -0.31 -3.72 0.00 0.00 177.10 173.23 1wnj s TYR 140 N 1.94 1.44 0.24 0.43 2.02 -1.26 -5.13 117.35 117.04 1wnj s TYR 140 Ca 0.06 -0.86 0.09 0.00 -0.37 0.00 0.00 57.07 55.98 1wnj s TYR 140 Cb -0.17 -1.20 -0.04 0.00 -0.40 0.00 0.00 41.96 40.16 1wnj s TYR 140 CO -0.24 -0.56 0.01 0.34 -1.57 0.00 0.00 175.55 173.54 1wnj s ASP 141 N 1.72 4.67 -1.05 2.29 2.15 -1.26 -5.06 116.67 120.14 1wnj s ASP 141 Ca 0.02 -0.55 -0.23 0.00 0.43 0.00 0.00 52.55 52.22 1wnj s ASP 141 Cb -0.14 -0.93 -0.02 0.00 -0.30 0.00 0.00 42.92 41.53 1wnj s ASP 141 CO -0.07 0.02 1.79 0.00 -0.17 0.00 0.00 175.17 176.74 1wnj s ALA 142 N -2.14 2.18 -0.37 3.66 0.00 -1.26 -4.84 121.76 118.99 1wnj s ALA 142 Ca 0.30 -2.04 0.00 0.00 0.00 0.00 0.00 51.96 50.23 1wnj s ALA 142 Cb -0.07 -4.59 0.13 0.00 0.00 0.00 0.00 23.12 18.59 1wnj s ALA 142 CO 0.20 -4.40 0.20 -0.65 0.00 0.00 0.00 175.76 171.11 1wnj s GLN 143 N 6.00 0.73 0.00 0.00 -1.52 -1.26 -4.86 119.66 118.75 1wnj s GLN 143 Ca 0.61 -1.43 0.00 0.00 -1.95 0.00 0.00 55.36 52.60 1wnj s GLN 143 Cb -0.02 -1.61 0.00 0.00 -0.22 0.00 0.00 33.01 31.16 1wnj s GLN 143 CO 0.01 -1.17 0.00 2.41 -0.25 0.00 0.00 175.29 176.30 1wnj n THR 144 N 4.06 -0.43 -0.38 -0.19 -1.04 -1.26 -5.23 114.28 109.82 1wnj n THR 144 Ca 0.09 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.10 1wnj n THR 144 Cb 0.37 -1.91 0.00 0.00 -1.82 0.00 0.00 70.33 66.97 1wnj n THR 144 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81