#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wnj n ILE 2 N 0.00 0.97 -3.76 -0.61 3.06 -1.26 -4.57 119.36 113.20 1wnj n ILE 2 Ca 0.00 -0.13 -0.23 0.00 -2.50 0.00 0.00 62.75 59.89 1wnj n ILE 2 Cb 0.00 -1.04 -0.18 0.00 0.54 0.00 0.00 39.64 38.97 1wnj n ILE 2 CO 0.00 0.00 0.00 -0.13 -2.50 0.00 0.00 176.55 173.92 1wnj s ARG 3 N 0.39 0.54 0.00 9.51 0.52 -1.26 -5.02 118.95 123.63 1wnj s ARG 3 Ca 0.00 0.09 0.00 0.00 -0.52 0.00 0.00 55.73 55.30 1wnj s ARG 3 Cb 0.00 -1.03 0.00 0.00 0.52 0.00 0.00 34.95 34.44 1wnj s ARG 3 CO 0.00 -0.34 0.59 -1.33 0.02 0.00 0.00 175.30 174.25 1wnj n MET 4 N 5.16 0.87 -1.73 3.54 2.81 -1.26 -4.56 117.12 121.94 1wnj n MET 4 Ca -0.07 0.00 -0.40 0.00 -1.81 0.00 0.00 57.70 55.42 1wnj n MET 4 Cb 0.50 -1.30 -0.01 0.00 -0.71 0.00 0.00 33.22 31.69 1wnj n MET 4 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1wnj n ALA 5 N 0.24 6.77 -2.42 3.04 0.00 -1.26 -4.84 120.51 122.03 1wnj n ALA 5 Ca 0.00 -3.87 -0.08 0.00 0.00 0.00 0.00 53.44 49.49 1wnj n ALA 5 Cb 0.30 -3.14 -0.09 0.00 0.00 0.00 0.00 19.45 16.52 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 0.93 0.17 0.07 0.00 2.01 -1.26 -5.03 115.64 112.53 1wnj s THR 6 Ca 0.58 -1.41 0.01 0.00 0.31 0.00 0.00 61.69 61.18 1wnj s THR 6 Cb 0.17 -1.26 -0.00 0.00 0.01 0.00 0.00 72.50 71.41 1wnj s THR 6 CO -0.07 -0.78 0.03 1.17 -0.69 0.00 0.00 174.62 174.29 1wnj n LYS 7 N 0.29 0.70 -4.11 4.92 4.81 -0.10 -5.03 118.16 119.63 1wnj n LYS 7 Ca -0.16 -0.62 -0.13 0.00 -0.87 0.00 0.00 58.31 56.53 1wnj n LYS 7 Cb 0.61 0.37 -0.11 0.00 0.02 0.00 0.00 35.03 35.92 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 -1.91 0.70 -0.98 3.15 -0.00 -1.26 -3.67 121.20 117.23 1wnj s ILE 8 Ca 0.04 -1.37 -0.12 0.00 -0.00 0.00 0.00 60.65 59.21 1wnj s ILE 8 Cb 0.00 -1.00 0.25 0.00 -0.00 0.00 0.00 42.46 41.71 1wnj s ILE 8 CO 0.03 -0.49 0.95 -0.62 -0.00 0.00 0.00 174.94 174.81 1wnj s ASP 9 N -2.04 7.05 0.59 4.36 -1.08 -1.23 -4.89 116.67 119.43 1wnj s ASP 9 Ca -0.02 -3.15 0.32 0.00 -0.52 0.00 0.00 52.55 49.18 1wnj s ASP 9 Cb -0.06 -2.21 1.83 0.00 -1.46 0.00 0.00 42.92 41.02 1wnj s ASP 9 CO -0.00 -0.44 2.23 0.07 0.52 0.00 0.00 175.17 177.55 1wnj h LYS 10 N 7.22 0.00 0.06 4.34 2.10 -1.98 -0.71 116.57 127.61 1wnj h LYS 10 Ca 0.15 0.00 -0.00 0.00 -2.00 0.00 0.00 60.65 58.79 1wnj h LYS 10 Cb 0.95 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.29 1wnj h LYS 10 CO 0.89 0.03 -0.03 0.93 -2.00 0.00 0.00 179.45 179.27 1wnj h GLU 11 N 0.00 -0.08 -0.51 0.07 4.39 -1.98 -0.05 114.58 116.41 1wnj h GLU 11 Ca -0.00 0.01 -0.04 0.00 0.34 0.00 0.00 59.36 59.67 1wnj h GLU 11 Cb 0.08 0.02 -0.02 0.00 -0.10 0.00 0.00 28.75 28.73 1wnj h GLU 11 CO 0.00 0.44 0.15 0.00 -1.16 0.00 0.00 179.01 178.45 1wnj h ALA 12 N -0.35 1.31 -0.02 3.43 0.00 -1.93 -1.47 119.26 120.23 1wnj h ALA 12 Ca -0.01 -0.17 -0.25 0.00 0.00 0.00 0.00 54.91 54.48 1wnj h ALA 12 Cb 0.56 -0.21 0.01 0.00 0.00 0.00 0.00 17.79 18.15 1wnj h ALA 12 CO 0.01 0.50 -0.98 0.00 0.00 0.00 0.00 179.25 178.78 1wnj h ARG 14 N 0.37 0.60 0.33 0.00 2.43 -0.66 -2.33 114.38 115.13 1wnj h ARG 14 Ca -0.11 -0.04 0.00 0.00 -0.81 0.00 0.00 59.98 59.03 1wnj h ARG 14 Cb 1.63 -0.14 -0.02 0.00 -0.42 0.00 0.00 29.97 31.02 1wnj h ARG 14 CO 0.19 0.40 -0.35 0.00 -1.51 0.00 0.00 179.97 178.70 1wnj h ALA 15 N 1.71 -0.75 -0.58 2.80 0.00 -1.21 0.35 119.26 121.58 1wnj h ALA 15 Ca 0.17 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 1wnj h ALA 15 Cb -0.07 0.52 -0.03 0.00 0.00 0.00 0.00 17.79 18.22 1wnj h ALA 15 CO -0.04 -0.96 0.33 0.00 0.00 0.00 0.00 179.25 178.58 1wnj h ALA 16 N -0.24 0.74 -0.68 0.00 0.00 -1.60 -2.10 119.26 115.37 1wnj h ALA 16 Ca -0.02 -0.09 0.08 0.00 0.00 0.00 0.00 54.91 54.88 1wnj h ALA 16 Cb 0.66 -0.23 -0.07 0.00 0.00 0.00 0.00 17.79 18.15 1wnj h ALA 16 CO -0.08 0.25 0.35 -0.92 0.00 0.00 0.00 179.25 178.85 1wnj h TYR 17 N 0.78 0.62 -0.82 0.00 5.03 -1.04 -2.32 116.97 119.22 1wnj h TYR 17 Ca 0.21 0.03 0.02 0.00 2.58 0.00 0.00 58.73 61.56 1wnj h TYR 17 Cb 0.03 -0.18 -0.04 0.00 1.55 0.00 0.00 36.73 38.09 1wnj h TYR 17 CO -0.01 0.24 0.54 -0.97 -1.32 0.00 0.00 178.16 176.64 1wnj h ASN 18 N 0.61 0.91 0.81 -2.11 -1.24 0.37 0.18 115.58 115.10 1wnj h ASN 18 Ca 0.33 -0.02 -0.04 0.00 0.71 0.00 0.00 56.30 57.28 1wnj h ASN 18 Cb 0.31 -0.22 0.01 0.00 0.73 0.00 0.00 38.32 39.15 1wnj h ASN 18 CO -0.24 0.65 -0.39 -0.07 -1.29 0.00 0.00 177.43 176.09 1wnj h LEU 19 N 1.08 -0.92 -1.84 0.34 4.07 -1.20 -2.72 115.31 114.12 1wnj h LEU 19 Ca 0.31 0.03 0.03 0.00 0.08 0.00 0.00 57.88 58.33 1wnj h LEU 19 Cb -0.08 0.24 -0.01 0.00 1.08 0.00 0.00 40.66 41.89 1wnj h LEU 19 CO -0.08 -0.61 0.17 0.58 -1.08 0.00 0.00 178.44 177.42 1wnj h VAL 20 N -1.20 0.99 -0.52 1.22 2.07 -1.17 -0.51 116.25 117.14 1wnj h VAL 20 Ca -0.11 -0.07 -0.06 0.00 0.82 0.00 0.00 66.70 67.27 1wnj h VAL 20 Cb 0.83 0.76 -0.02 0.00 -1.52 0.00 0.00 31.29 31.34 1wnj h VAL 20 CO 0.18 0.04 0.06 -0.09 0.02 0.00 0.00 177.57 177.78 1wnj h ARG 21 N 0.21 0.83 -6.09 1.57 1.12 -0.67 -3.43 114.38 107.92 1wnj h ARG 21 Ca 0.10 -0.20 -0.57 0.00 -1.11 0.00 0.00 59.98 58.20 1wnj h ARG 21 Cb 0.14 -0.11 -0.06 0.00 -0.01 0.00 0.00 29.97 29.94 1wnj h ARG 21 CO -0.02 0.80 0.57 0.34 -3.11 0.00 0.00 179.97 178.55 1wnj s ASP 22 N -6.61 7.10 0.48 -3.80 2.15 -0.20 -4.94 116.67 110.86 1wnj s ASP 22 Ca -0.10 1.36 0.33 0.00 0.43 0.00 0.00 52.55 54.57 1wnj s ASP 22 Cb 0.15 -2.51 1.57 0.00 -0.30 0.00 0.00 42.92 41.82 1wnj s ASP 22 CO 0.81 -0.49 1.98 0.44 -0.17 0.00 0.00 175.17 177.74 1wnj h ASP 23 N 7.29 0.00 1.10 -0.34 5.19 -1.83 -2.10 116.42 125.73 1wnj h ASP 23 Ca -0.27 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.14 1wnj h ASP 23 Cb 1.12 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.63 1wnj h ASP 23 CO 0.88 0.00 -0.14 0.61 -3.12 0.00 0.00 179.24 177.47 1wnj n GLY 24 N -0.57 -1.54 3.74 2.75 0.00 -1.26 -4.88 105.19 103.44 1wnj n GLY 24 Ca -0.01 -0.12 -0.40 0.00 0.00 0.00 0.00 46.02 45.49 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 -3.74 7.59 0.43 1.61 0.15 -0.79 -4.94 113.70 114.01 1wnj s SER 25 Ca 0.11 1.88 0.28 0.00 0.70 0.00 0.00 55.95 58.93 1wnj s SER 25 Cb 0.16 -2.60 0.93 0.00 -1.71 0.00 0.00 66.02 62.80 1wnj s SER 25 CO 0.60 0.07 1.81 0.00 1.20 0.00 0.00 173.24 176.92 1wnj h ALA 26 N 4.71 1.00 -2.31 5.45 0.00 -1.89 -3.42 119.26 122.79 1wnj h ALA 26 Ca -0.44 0.00 -0.57 0.00 0.00 0.00 0.00 54.91 53.90 1wnj h ALA 26 Cb 1.20 0.00 -0.06 0.00 0.00 0.00 0.00 17.79 18.94 1wnj h ALA 26 CO 0.69 0.00 0.50 0.08 0.00 0.00 0.00 179.25 180.52 1wnj s VAL 27 N -3.41 4.83 -0.03 0.00 1.01 -1.26 -4.30 120.40 117.23 1wnj s VAL 27 Ca 0.05 1.81 0.07 0.00 0.00 0.00 0.00 61.98 63.90 1wnj s VAL 27 Cb 0.08 -4.21 -0.10 0.00 0.00 0.00 0.00 36.38 32.15 1wnj s VAL 27 CO 0.57 -0.00 0.11 2.30 0.00 0.00 0.00 175.10 178.07 1wnj n ILE 28 N 4.74 0.16 -4.58 2.22 -6.64 -0.65 -4.19 119.36 110.41 1wnj n ILE 28 Ca 0.07 -0.20 -0.23 0.00 -1.77 0.00 0.00 62.75 60.62 1wnj n ILE 28 Cb 0.48 -0.09 -0.16 0.00 -1.44 0.00 0.00 39.64 38.44 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 -2.36 1.29 0.19 4.28 1.48 -0.93 -0.90 118.94 121.98 1wnj s TRP 29 Ca -0.03 -0.35 0.01 0.00 -1.06 0.00 0.00 56.10 54.67 1wnj s TRP 29 Cb 0.04 -0.89 -0.05 0.00 -1.16 0.00 0.00 33.47 31.41 1wnj s TRP 29 CO 0.28 -0.13 0.04 0.08 -4.06 0.00 0.00 176.95 173.16 1wnj s VAL 30 N 0.14 0.50 0.26 -0.66 1.01 -0.16 -1.19 120.40 120.30 1wnj s VAL 30 Ca -0.04 -1.97 0.09 0.00 0.00 0.00 0.00 61.98 60.06 1wnj s VAL 30 Cb -0.10 -2.26 -0.05 0.00 0.00 0.00 0.00 36.38 33.97 1wnj s VAL 30 CO 0.01 -0.32 -0.14 0.42 0.00 0.00 0.00 175.10 175.07 1wnj s THR 31 N -3.79 2.01 -0.10 3.92 -4.23 -0.41 -0.61 115.64 112.42 1wnj s THR 31 Ca 0.28 -2.25 0.01 0.00 -1.18 0.00 0.00 61.69 58.55 1wnj s THR 31 Cb 0.07 -2.29 0.02 0.00 1.34 0.00 0.00 72.50 71.64 1wnj s THR 31 CO 0.07 -0.42 -0.11 -0.36 -0.54 0.00 0.00 174.62 173.26 1wnj s PHE 32 N -2.79 1.62 0.63 3.99 0.08 -0.09 -0.52 117.98 120.88 1wnj s PHE 32 Ca 0.28 -0.76 0.03 0.00 0.12 0.00 0.00 56.93 56.60 1wnj s PHE 32 Cb -0.01 -1.25 0.09 0.00 -0.57 0.00 0.00 43.02 41.29 1wnj s PHE 32 CO 0.12 -0.46 0.86 0.15 -0.10 0.00 0.00 175.22 175.79 1wnj s LYS 33 N 1.28 2.09 -0.01 0.44 -0.14 0.71 -3.35 119.74 120.76 1wnj s LYS 33 Ca -0.02 -1.23 0.07 0.00 -1.36 0.00 0.00 55.97 53.42 1wnj s LYS 33 Cb -0.14 -2.49 -0.02 0.00 -1.68 0.00 0.00 37.83 33.51 1wnj s LYS 33 CO -0.04 -1.06 -0.23 0.71 -0.76 0.00 0.00 175.35 173.97 1wnj s TYR 34 N -2.88 2.04 -0.01 3.18 1.51 -1.26 -0.85 117.35 119.08 1wnj s TYR 34 Ca 0.63 -0.38 -0.03 0.00 -1.01 0.00 0.00 57.07 56.27 1wnj s TYR 34 Cb -0.07 -1.30 0.00 0.00 -0.11 0.00 0.00 41.96 40.48 1wnj s TYR 34 CO 0.41 -0.02 0.07 0.34 -1.11 0.00 0.00 175.55 175.23 1wnj s ASP 35 N -0.58 -0.00 0.00 2.29 -1.08 -1.00 -4.91 116.67 111.39 1wnj s ASP 35 Ca 0.09 -0.03 0.00 0.00 -0.52 0.00 0.00 52.55 52.09 1wnj s ASP 35 Cb -0.09 0.15 0.00 0.00 -1.46 0.00 0.00 42.92 41.52 1wnj s ASP 35 CO -0.01 -0.13 0.00 0.61 0.52 0.00 0.00 175.17 176.16 1wnj n GLY 36 N 2.52 1.02 1.32 2.66 0.00 -1.26 -0.61 105.19 110.84 1wnj n GLY 36 Ca -0.16 0.61 -0.03 0.00 0.00 0.00 0.00 46.02 46.44 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 2.88 2.43 -3.61 1.61 3.41 -1.26 -5.06 113.62 114.02 1wnj n SER 37 Ca 0.00 -3.38 -0.15 0.00 -0.26 0.00 0.00 58.87 55.07 1wnj n SER 37 Cb 0.00 -0.44 -0.07 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 -3.12 0.00 -0.12 6.66 -1.32 0.22 -0.92 115.64 117.04 1wnj s THR 38 Ca 0.40 -1.86 -0.05 0.00 -1.21 0.00 0.00 61.69 58.96 1wnj s THR 38 Cb 0.38 -2.51 -0.04 0.00 -1.51 0.00 0.00 72.50 68.82 1wnj s THR 38 CO -0.05 0.00 0.08 -0.63 -2.21 0.00 0.00 174.62 171.81 1wnj s ILE 39 N -3.59 4.99 0.25 5.08 -1.09 -1.24 -2.38 121.20 123.22 1wnj s ILE 39 Ca 0.37 0.02 0.05 0.00 -2.23 0.00 0.00 60.65 58.85 1wnj s ILE 39 Cb 0.03 -3.17 -0.05 0.00 -1.58 0.00 0.00 42.46 37.69 1wnj s ILE 39 CO 0.20 0.58 -0.02 0.68 -1.23 0.00 0.00 174.94 175.15 1wnj s VAL 40 N -0.70 1.26 0.92 2.92 -7.23 -0.03 -3.49 120.40 114.05 1wnj s VAL 40 Ca 0.12 -2.06 -0.12 0.00 -1.81 0.00 0.00 61.98 58.11 1wnj s VAL 40 Cb -0.12 -2.38 0.14 0.00 0.56 0.00 0.00 36.38 34.58 1wnj s VAL 40 CO 0.03 -0.32 1.11 -2.16 -0.31 0.00 0.00 175.10 173.45 1wnj s PRO 41 N -3.81 1.10 0.03 4.82 0.04 -1.26 -0.21 135.00 135.70 1wnj s PRO 41 Ca 0.29 0.48 0.00 0.00 0.04 0.00 0.00 61.00 61.81 1wnj s PRO 41 Cb 0.05 -1.82 -0.00 0.00 0.04 0.00 0.00 34.50 32.77 1wnj s PRO 41 CO 0.10 -2.27 0.02 0.41 0.04 0.00 0.00 177.00 175.30 1wnj n GLY 42 N -1.72 3.98 3.65 0.56 0.00 0.32 -3.62 105.19 108.36 1wnj n GLY 42 Ca 0.06 -1.78 -0.30 0.00 0.00 0.00 0.00 46.02 44.00 1wnj n GLY 42 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1wnj s GLU 43 N -2.11 0.74 0.28 1.61 2.02 -1.26 -4.40 118.70 115.57 1wnj s GLU 43 Ca 0.02 1.38 -0.03 0.00 0.02 0.00 0.00 54.97 56.37 1wnj s GLU 43 Cb 0.00 -1.71 -0.02 0.00 0.10 0.00 0.00 34.13 32.51 1wnj s GLU 43 CO 0.02 -2.77 0.34 1.14 0.02 0.00 0.00 175.26 174.01 1wnj s GLN 44 N -4.64 1.59 0.02 1.61 0.00 -1.26 -1.29 119.66 115.69 1wnj s GLN 44 Ca 0.67 -1.65 -0.16 0.00 -0.00 0.00 0.00 55.36 54.22 1wnj s GLN 44 Cb -0.23 0.38 0.05 0.00 0.00 0.00 0.00 33.01 33.21 1wnj s GLN 44 CO 0.59 -0.61 0.72 0.41 0.00 0.00 0.00 175.29 176.40 1wnj n GLY 45 N -0.44 0.53 0.01 2.60 0.00 -0.33 -4.99 105.19 102.57 1wnj n GLY 45 Ca 0.02 -0.99 -0.00 0.00 0.00 0.00 0.00 46.02 45.04 1wnj n GLY 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wnj n ALA 46 N -1.74 1.99 -2.92 4.61 0.00 -1.26 -1.64 120.51 119.56 1wnj n ALA 46 Ca -0.07 -0.16 -0.34 0.00 0.00 0.00 0.00 53.44 52.87 1wnj n ALA 46 Cb 0.35 0.08 -0.12 0.00 0.00 0.00 0.00 19.45 19.76 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 -2.13 3.69 0.01 0.00 2.56 -1.26 -4.73 118.70 116.84 1wnj s GLU 47 Ca -0.01 -0.49 0.28 0.00 0.00 0.00 0.00 54.97 54.75 1wnj s GLU 47 Cb 0.01 -2.95 1.00 0.00 2.00 0.00 0.00 34.13 34.19 1wnj s GLU 47 CO 0.13 0.27 1.77 0.98 -0.56 0.00 0.00 175.26 177.85 1wnj n TYR 48 N 3.46 0.05 -0.34 5.30 9.36 -1.26 -3.75 117.16 129.98 1wnj n TYR 48 Ca -0.17 0.01 0.09 0.00 3.32 0.00 0.00 57.90 61.15 1wnj n TYR 48 Cb 0.52 -0.45 0.28 0.00 -0.63 0.00 0.00 39.34 39.06 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 0.88 -0.91 2.98 4.15 -2.02 0.50 115.11 120.69 1wnj h GLN 49 Ca 0.00 -0.05 0.08 0.00 0.77 0.00 0.00 58.65 59.44 1wnj h GLN 49 Cb 0.51 -0.20 -0.06 0.00 0.21 0.00 0.00 27.48 27.95 1wnj h GLN 49 CO 0.00 0.58 0.59 0.45 -1.93 0.00 0.00 178.83 178.52 1wnj h HIS 50 N 0.90 1.03 -0.79 3.99 3.86 -2.02 -2.29 115.15 119.83 1wnj h HIS 50 Ca 0.50 0.03 0.03 0.00 -1.16 0.00 0.00 60.37 59.76 1wnj h HIS 50 Cb 0.59 -0.34 -0.04 0.00 1.06 0.00 0.00 27.41 28.68 1wnj h HIS 50 CO -0.00 0.52 0.52 0.35 0.86 0.00 0.00 177.93 180.18 1wnj h PHE 51 N 1.00 0.95 -0.02 2.45 3.04 -1.12 -1.66 116.94 121.58 1wnj h PHE 51 Ca 0.40 0.02 -0.00 0.00 3.98 0.00 0.00 57.97 62.37 1wnj h PHE 51 Cb 0.26 -0.32 -0.00 0.00 2.56 0.00 0.00 35.95 38.45 1wnj h PHE 51 CO -0.00 0.56 0.01 0.82 -2.02 0.00 0.00 178.31 177.68 1wnj h ILE 52 N 0.99 1.08 -0.14 1.41 1.08 -1.40 -2.37 117.51 118.17 1wnj h ILE 52 Ca 0.31 -0.24 -0.08 0.00 -0.39 0.00 0.00 64.86 64.46 1wnj h ILE 52 Cb 0.02 1.21 -0.01 0.00 -3.07 0.00 0.00 36.82 34.96 1wnj h ILE 52 CO -0.09 0.07 -0.27 1.56 -0.69 0.00 0.00 178.15 178.73 1wnj h GLN 53 N -0.07 0.26 -0.85 2.37 7.50 -1.52 -3.12 115.11 119.69 1wnj h GLN 53 Ca 0.01 -0.09 -0.00 0.00 0.50 0.00 0.00 58.65 59.06 1wnj h GLN 53 Cb 0.10 -0.02 -0.04 0.00 0.05 0.00 0.00 27.48 27.57 1wnj h GLN 53 CO -0.00 0.51 0.51 1.96 -1.50 0.00 0.00 178.83 180.31 1wnj h GLN 54 N 0.23 1.15 -6.27 1.46 1.08 -0.79 -3.43 115.11 108.55 1wnj h GLN 54 Ca 0.04 -0.10 -0.57 0.00 -1.45 0.00 0.00 58.65 56.56 1wnj h GLN 54 Cb 0.60 -0.24 0.02 0.00 -0.05 0.00 0.00 27.48 27.81 1wnj h GLN 54 CO 0.04 0.81 1.22 0.00 -0.95 0.00 0.00 178.83 179.95 1wnj n THR 56 N 5.68 0.00 0.00 0.00 -2.24 -1.26 -5.02 114.28 111.44 1wnj n THR 56 Ca 0.23 -0.47 0.00 0.00 -2.27 0.00 0.00 64.05 61.54 1wnj n THR 56 Cb 0.36 -1.61 0.00 0.00 -2.10 0.00 0.00 70.33 66.98 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 -3.22 0.00 -0.08 3.42 5.75 -1.26 -4.83 116.55 116.32 1wnj n ASP 57 Ca 0.07 0.53 -0.10 0.00 -0.01 0.00 0.00 54.79 55.27 1wnj n ASP 57 Cb 0.23 -0.49 -0.09 0.00 -1.03 0.00 0.00 41.12 39.74 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 -1.96 2.23 -4.72 -1.12 -0.08 -1.26 -4.34 116.55 105.30 1wnj n ASP 58 Ca 0.00 -0.06 -0.42 0.00 -1.51 0.00 0.00 54.79 52.80 1wnj n ASP 58 Cb 0.00 0.13 -0.03 0.00 2.34 0.00 0.00 41.12 43.56 1wnj n ASP 58 CO 0.00 0.00 0.00 0.68 0.12 0.00 0.00 177.20 178.00 1wnj s VAL 59 N -2.35 2.07 -0.07 5.18 -7.23 -1.26 -4.50 120.40 112.24 1wnj s VAL 59 Ca -0.18 0.04 -0.03 0.00 -1.81 0.00 0.00 61.98 60.00 1wnj s VAL 59 Cb 0.05 -3.03 -0.04 0.00 0.56 0.00 0.00 36.38 33.93 1wnj s VAL 59 CO 0.47 0.00 0.07 0.00 -0.31 0.00 0.00 175.10 175.34 1wnj s ARG 60 N 1.22 3.16 0.20 4.82 3.03 -1.26 -4.59 118.95 125.53 1wnj s ARG 60 Ca 0.75 -0.35 -0.04 0.00 2.03 0.00 0.00 55.73 58.13 1wnj s ARG 60 Cb -0.49 -2.94 -0.03 0.00 -1.03 0.00 0.00 34.95 30.45 1wnj s ARG 60 CO 0.32 0.71 0.19 -1.17 -1.13 0.00 0.00 175.30 174.22 1wnj s LEU 61 N -1.24 1.05 0.03 -1.89 2.96 -0.55 -4.99 118.68 114.04 1wnj s LEU 61 Ca 0.17 -1.27 0.07 0.00 -0.22 0.00 0.00 54.13 52.89 1wnj s LEU 61 Cb -0.12 0.66 -0.02 0.00 0.50 0.00 0.00 46.19 47.21 1wnj s LEU 61 CO 0.07 -0.89 -0.21 -0.36 -1.32 0.00 0.00 176.35 173.65 1wnj s PHE 62 N -4.12 1.83 0.06 5.38 0.40 -1.21 -0.47 117.98 119.85 1wnj s PHE 62 Ca 0.34 -0.37 0.06 0.00 -0.60 0.00 0.00 56.93 56.36 1wnj s PHE 62 Cb 0.05 -1.11 -0.03 0.00 0.51 0.00 0.00 43.02 42.44 1wnj s PHE 62 CO 0.10 0.06 -0.17 0.00 0.70 0.00 0.00 175.22 175.91 1wnj s ALA 63 N -0.72 1.43 -0.14 5.36 0.00 0.52 -0.91 121.76 127.30 1wnj s ALA 63 Ca 0.08 -1.02 0.02 0.00 0.00 0.00 0.00 51.96 51.04 1wnj s ALA 63 Cb -0.09 -0.20 0.01 0.00 0.00 0.00 0.00 23.12 22.84 1wnj s ALA 63 CO 0.01 0.27 -0.20 0.12 0.00 0.00 0.00 175.76 175.97 1wnj s PHE 64 N -1.03 2.52 0.01 0.00 5.36 0.22 -1.06 117.98 124.00 1wnj s PHE 64 Ca 0.03 -1.30 0.01 0.00 -0.96 0.00 0.00 56.93 54.71 1wnj s PHE 64 Cb -0.09 -1.74 -0.01 0.00 -0.34 0.00 0.00 43.02 40.84 1wnj s PHE 64 CO 0.02 -0.62 -0.05 0.08 -1.46 0.00 0.00 175.22 173.19 1wnj s VAL 65 N 0.96 0.37 -0.26 3.12 1.01 -0.58 -0.99 120.40 124.03 1wnj s VAL 65 Ca -0.04 -0.49 -0.24 0.00 0.00 0.00 0.00 61.98 61.20 1wnj s VAL 65 Cb -0.15 -0.37 -0.00 0.00 0.00 0.00 0.00 36.38 35.86 1wnj s VAL 65 CO -0.04 -0.09 0.82 -0.60 0.00 0.00 0.00 175.10 175.20 1wnj s ARG 66 N -0.62 4.11 -0.04 2.72 3.00 -0.08 -1.10 118.95 126.94 1wnj s ARG 66 Ca -0.03 0.84 0.00 0.00 -1.00 0.00 0.00 55.73 55.54 1wnj s ARG 66 Cb -0.05 -3.67 0.03 0.00 0.00 0.00 0.00 34.95 31.26 1wnj s ARG 66 CO -0.00 -0.58 -0.01 0.12 0.00 0.00 0.00 175.30 174.83 1wnj s PHE 67 N 2.91 0.51 -0.31 5.12 5.36 0.17 -4.94 117.98 126.79 1wnj s PHE 67 Ca 0.34 -0.08 -0.29 0.00 -0.96 0.00 0.00 56.93 55.94 1wnj s PHE 67 Cb -0.15 -0.58 -0.00 0.00 -0.34 0.00 0.00 43.02 41.95 1wnj s PHE 67 CO 0.09 -0.20 1.41 0.99 -1.46 0.00 0.00 175.22 176.05 1wnj s THR 68 N 1.27 3.97 0.06 0.12 2.01 -1.26 -2.04 115.64 119.78 1wnj s THR 68 Ca -0.06 1.08 -0.07 0.00 0.31 0.00 0.00 61.69 62.94 1wnj s THR 68 Cb -0.13 -4.06 -0.01 0.00 0.01 0.00 0.00 72.50 68.31 1wnj s THR 68 CO -0.02 -0.50 0.14 -0.89 -0.69 0.00 0.00 174.62 172.66 1wnj s THR 69 N 4.86 0.14 0.00 -0.82 2.01 -1.26 -4.94 115.64 115.63 1wnj s THR 69 Ca 0.61 -1.15 0.00 0.00 0.31 0.00 0.00 61.69 61.46 1wnj s THR 69 Cb -0.18 -1.13 0.00 0.00 0.01 0.00 0.00 72.50 71.20 1wnj s THR 69 CO 0.27 -0.63 0.00 0.61 -0.69 0.00 0.00 174.62 174.17 1wnj n GLY 70 N 0.37 -1.03 3.67 4.40 0.00 -1.26 -4.60 105.19 106.73 1wnj n GLY 70 Ca -0.17 -1.09 -0.42 0.00 0.00 0.00 0.00 46.02 44.34 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 -0.29 6.98 0.26 1.61 1.11 -1.26 -4.80 116.67 120.28 1wnj s ASP 71 Ca 0.00 1.21 -0.06 0.00 0.18 0.00 0.00 52.55 53.88 1wnj s ASP 71 Cb 0.00 -2.47 -0.02 0.00 1.07 0.00 0.00 42.92 41.50 1wnj s ASP 71 CO 0.00 -0.45 0.36 0.00 1.18 0.00 0.00 175.17 176.25 1wnj s ALA 72 N 2.37 0.54 -1.31 5.23 0.00 -1.26 -5.03 121.76 122.30 1wnj s ALA 72 Ca 0.39 -1.34 0.30 0.00 0.00 0.00 0.00 51.96 51.31 1wnj s ALA 72 Cb -0.16 1.21 1.43 0.00 0.00 0.00 0.00 23.12 25.60 1wnj s ALA 72 CO 0.11 -0.75 2.01 -1.33 0.00 0.00 0.00 175.76 175.81 1wnj n MET 73 N -0.40 0.31 -4.20 0.00 2.81 -1.26 -4.86 117.12 109.52 1wnj n MET 73 Ca 0.01 0.00 -0.25 0.00 -1.81 0.00 0.00 57.70 55.65 1wnj n MET 73 Cb 0.63 -1.50 -0.08 0.00 -0.71 0.00 0.00 33.22 31.57 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 -2.69 4.36 0.51 7.83 0.01 -1.26 -5.01 113.70 117.45 1wnj s SER 74 Ca 0.24 -1.14 -0.20 0.00 1.31 0.00 0.00 55.95 56.16 1wnj s SER 74 Cb 0.20 -0.40 -0.07 0.00 0.21 0.00 0.00 66.02 65.96 1wnj s SER 74 CO 0.47 -0.57 1.11 -0.54 0.41 0.00 0.00 173.24 174.13 1wnj s LYS 75 N -3.90 3.57 0.09 12.44 -0.14 -1.26 -5.02 119.74 125.52 1wnj s LYS 75 Ca 0.39 1.57 0.03 0.00 -1.36 0.00 0.00 55.97 56.60 1wnj s LYS 75 Cb 0.04 -2.11 -0.03 0.00 -1.68 0.00 0.00 37.83 34.05 1wnj s LYS 75 CO 0.21 -0.66 -0.10 1.03 -0.76 0.00 0.00 175.35 175.07 1wnj s ARG 76 N -3.15 0.79 -0.09 1.68 0.52 -1.26 -4.40 118.95 113.04 1wnj s ARG 76 Ca 0.69 -1.10 -0.04 0.00 -0.52 0.00 0.00 55.73 54.77 1wnj s ARG 76 Cb -0.23 -0.48 0.04 0.00 0.52 0.00 0.00 34.95 34.81 1wnj s ARG 76 CO 0.26 0.07 0.20 0.45 0.02 0.00 0.00 175.30 176.30 1wnj s SER 77 N -2.31 -0.10 0.33 0.23 0.15 -1.26 -4.64 113.70 106.10 1wnj s SER 77 Ca 0.03 0.42 0.04 0.00 0.70 0.00 0.00 55.95 57.14 1wnj s SER 77 Cb -0.04 0.32 -0.03 0.00 -1.71 0.00 0.00 66.02 64.56 1wnj s SER 77 CO -0.00 -0.17 0.17 -0.54 1.20 0.00 0.00 173.24 173.90 1wnj s LYS 78 N 1.36 1.68 0.00 5.44 1.02 -0.86 -4.88 119.74 123.50 1wnj s LYS 78 Ca -0.08 -1.97 0.00 0.00 0.02 0.00 0.00 55.97 53.94 1wnj s LYS 78 Cb -0.11 -0.14 -0.00 0.00 -0.52 0.00 0.00 37.83 37.06 1wnj s LYS 78 CO -0.07 -0.48 -0.02 -0.06 -0.92 0.00 0.00 175.35 173.80 1wnj s PHE 79 N -3.51 0.16 -0.09 3.18 0.08 -1.26 -0.66 117.98 115.89 1wnj s PHE 79 Ca 0.34 -0.08 0.03 0.00 0.12 0.00 0.00 56.93 57.33 1wnj s PHE 79 Cb 0.04 -0.10 -0.02 0.00 -0.57 0.00 0.00 43.02 42.37 1wnj s PHE 79 CO 0.18 -0.02 -0.17 0.00 -0.10 0.00 0.00 175.22 175.11 1wnj s ALA 80 N -0.20 2.50 -0.34 5.36 0.00 -0.26 -0.95 121.76 127.86 1wnj s ALA 80 Ca -0.01 -0.96 -0.11 0.00 0.00 0.00 0.00 51.96 50.88 1wnj s ALA 80 Cb -0.02 -0.99 0.00 0.00 0.00 0.00 0.00 23.12 22.12 1wnj s ALA 80 CO -0.00 0.38 0.20 -1.17 0.00 0.00 0.00 175.76 175.17 1wnj s LEU 81 N -0.09 4.47 -0.09 0.00 1.98 -0.80 -1.53 118.68 122.61 1wnj s LEU 81 Ca -0.03 -0.66 -0.02 0.00 -2.89 0.00 0.00 54.13 50.52 1wnj s LEU 81 Cb -0.14 -2.06 -0.03 0.00 0.66 0.00 0.00 46.19 44.62 1wnj s LEU 81 CO 0.04 -0.28 -0.00 -0.63 -1.89 0.00 0.00 176.35 173.59 1wnj s ILE 82 N 1.63 4.27 -0.14 6.68 1.09 -0.22 -0.44 121.20 134.06 1wnj s ILE 82 Ca 0.04 -0.26 0.02 0.00 -1.10 0.00 0.00 60.65 59.35 1wnj s ILE 82 Cb -0.18 -2.80 0.01 0.00 -1.06 0.00 0.00 42.46 38.43 1wnj s ILE 82 CO 0.08 0.59 -0.20 -0.89 -0.10 0.00 0.00 174.94 174.42 1wnj s THR 83 N -0.72 1.92 -0.22 2.92 2.01 -0.32 -0.36 115.64 120.87 1wnj s THR 83 Ca 0.11 -0.88 -0.17 0.00 0.31 0.00 0.00 61.69 61.06 1wnj s THR 83 Cb -0.12 -1.72 -0.03 0.00 0.01 0.00 0.00 72.50 70.64 1wnj s THR 83 CO 0.02 0.52 0.47 0.86 -0.69 0.00 0.00 174.62 175.80 1wnj s TRP 84 N 1.02 3.34 -0.40 4.92 -0.11 0.38 -1.34 118.94 126.75 1wnj s TRP 84 Ca -0.03 0.66 0.03 0.00 1.22 0.00 0.00 56.10 57.99 1wnj s TRP 84 Cb -0.15 -2.63 0.16 0.00 -1.50 0.00 0.00 33.47 29.36 1wnj s TRP 84 CO -0.05 -0.12 0.38 0.42 -4.62 0.00 0.00 176.95 172.96 1wnj s ILE 85 N 1.70 -0.11 0.74 5.86 -1.09 -0.13 -1.49 121.20 126.68 1wnj s ILE 85 Ca 0.21 -1.67 -0.15 0.00 -2.23 0.00 0.00 60.65 56.80 1wnj s ILE 85 Cb -0.15 -0.85 0.01 0.00 -1.58 0.00 0.00 42.46 39.89 1wnj s ILE 85 CO 0.09 -0.80 0.94 0.61 -1.23 0.00 0.00 174.94 174.54 1wnj n GLY 86 N 3.57 -0.55 0.31 6.18 0.00 -1.26 -3.91 105.19 109.53 1wnj n GLY 86 Ca 0.19 -0.38 0.21 0.00 0.00 0.00 0.00 46.02 46.03 1wnj n GLY 86 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1wnj h GLU 87 N -0.42 0.00 0.00 1.61 4.81 -1.73 -2.38 114.58 116.48 1wnj h GLU 87 Ca -0.47 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 58.76 1wnj h GLU 87 Cb 1.33 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.71 1wnj h GLU 87 CO 0.46 0.00 -0.23 0.09 -0.73 0.00 0.00 179.01 178.60 1wnj n ASN 88 N -2.99 0.62 -4.72 1.04 3.02 -1.26 -4.81 115.26 106.15 1wnj n ASN 88 Ca -0.02 0.36 -0.42 0.00 -0.03 0.00 0.00 54.58 54.47 1wnj n ASN 88 Cb 0.10 -0.37 -0.03 0.00 -0.61 0.00 0.00 39.78 38.87 1wnj n ASN 88 CO 0.00 0.00 0.00 0.54 -2.62 0.00 0.00 177.26 175.18 1wnj s VAL 89 N -3.09 3.72 0.63 2.41 0.11 -0.90 -4.93 120.40 118.35 1wnj s VAL 89 Ca 0.10 1.31 -0.19 0.00 -2.93 0.00 0.00 61.98 60.27 1wnj s VAL 89 Cb 0.14 -3.84 -0.02 0.00 -1.53 0.00 0.00 36.38 31.14 1wnj s VAL 89 CO 0.63 0.14 1.31 -0.55 -3.33 0.00 0.00 175.10 173.30 1wnj s SER 90 N 0.71 4.68 0.57 3.54 0.15 -1.26 -4.81 113.70 117.29 1wnj s SER 90 Ca 0.58 2.66 0.27 0.00 0.70 0.00 0.00 55.95 60.15 1wnj s SER 90 Cb -0.32 -2.62 1.64 0.00 -1.71 0.00 0.00 66.02 63.01 1wnj s SER 90 CO 0.32 -1.96 2.17 1.23 1.20 0.00 0.00 173.24 176.20 1wnj h GLY 91 N 0.67 0.00 0.56 9.45 0.00 -1.97 -0.39 103.07 111.40 1wnj h GLY 91 Ca -0.51 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 46.82 1wnj h GLY 91 CO 0.54 0.00 -0.03 -2.00 0.00 0.00 0.00 176.54 175.05 1wnj h LEU 92 N 0.00 -0.07 -1.06 3.11 6.46 -1.99 0.42 115.31 122.18 1wnj h LEU 92 Ca 0.05 -0.39 -0.01 0.00 -0.12 0.00 0.00 57.88 57.40 1wnj h LEU 92 Cb 0.23 0.02 -0.04 0.00 -0.73 0.00 0.00 40.66 40.14 1wnj h LEU 92 CO -0.00 0.37 0.49 1.56 -0.62 0.00 0.00 178.44 180.24 1wnj h GLN 93 N -0.53 1.14 -0.23 1.25 7.50 -1.79 -1.86 115.11 120.60 1wnj h GLN 93 Ca -0.01 -0.11 -0.02 0.00 0.50 0.00 0.00 58.65 59.02 1wnj h GLN 93 Cb 0.46 -0.24 -0.01 0.00 0.05 0.00 0.00 27.48 27.74 1wnj h GLN 93 CO 0.01 0.81 0.06 -0.09 -1.50 0.00 0.00 178.83 178.12 1wnj h ARG 94 N 1.16 0.32 0.00 1.46 1.12 -0.98 -2.01 114.38 115.44 1wnj h ARG 94 Ca 0.30 -0.04 -0.02 0.00 -1.11 0.00 0.00 59.98 59.11 1wnj h ARG 94 Cb -0.03 -0.06 -0.00 0.00 -0.01 0.00 0.00 29.97 29.87 1wnj h ARG 94 CO -0.05 0.29 -0.09 0.00 -3.11 0.00 0.00 179.97 177.01 1wnj h ALA 95 N 1.76 1.23 0.40 2.80 0.00 -0.03 -2.66 119.26 122.76 1wnj h ALA 95 Ca 0.08 -0.08 -0.02 0.00 0.00 0.00 0.00 54.91 54.89 1wnj h ALA 95 Cb 0.11 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.89 1wnj h ALA 95 CO -0.00 0.12 -0.19 0.87 0.00 0.00 0.00 179.25 180.04 1wnj h LYS 96 N 0.00 -0.52 -0.97 0.00 6.56 -1.33 -1.73 116.57 118.58 1wnj h LYS 96 Ca -0.00 0.04 0.18 0.00 -1.06 0.00 0.00 60.65 59.81 1wnj h LYS 96 Cb 0.31 0.12 -0.09 0.00 -0.57 0.00 0.00 32.23 32.00 1wnj h LYS 96 CO 0.01 -0.33 0.61 1.15 -2.06 0.00 0.00 179.45 178.83 1wnj h THR 97 N -0.56 0.73 0.00 -0.16 2.02 -1.63 0.22 112.91 113.52 1wnj h THR 97 Ca -0.06 -0.23 0.00 0.00 0.77 0.00 0.00 66.41 66.89 1wnj h THR 97 Cb 0.43 -0.01 0.00 0.00 -1.74 0.00 0.00 68.15 66.83 1wnj h THR 97 CO 0.09 0.12 0.10 1.23 0.37 0.00 0.00 175.52 177.44 1wnj h GLY 98 N 0.68 0.00 -0.06 2.16 0.00 -0.99 -1.68 103.07 103.18 1wnj h GLY 98 Ca 0.53 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.86 1wnj h GLY 98 CO -0.29 0.00 -0.01 2.41 0.00 0.00 0.00 176.54 178.64 1wnj n THR 99 N -3.00 0.00 -0.04 4.70 -1.04 0.58 -4.76 114.28 110.72 1wnj n THR 99 Ca -0.03 -0.49 0.03 0.00 -2.04 0.00 0.00 64.05 61.52 1wnj n THR 99 Cb 0.17 1.02 -0.14 0.00 -1.82 0.00 0.00 70.33 69.55 1wnj n THR 99 CO 0.00 0.00 0.00 0.47 -0.64 0.00 0.00 175.07 174.90 1wnj n ASP 100 N -0.26 0.76 -0.34 8.00 8.00 -0.16 -4.43 116.55 128.12 1wnj n ASP 100 Ca 0.00 0.00 0.17 0.00 0.71 0.00 0.00 54.79 55.67 1wnj n ASP 100 Cb 0.02 1.51 0.38 0.00 -0.02 0.00 0.00 41.12 43.01 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 0.60 -0.06 -1.24 1.57 -1.62 0.72 116.57 116.54 1wnj h LYS 101 Ca -0.17 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.58 1wnj h LYS 101 Cb 1.30 -0.14 -0.00 0.00 0.08 0.00 0.00 32.23 33.47 1wnj h LYS 101 CO 0.01 0.40 0.04 0.00 -0.57 0.00 0.00 179.45 179.33 1wnj h THR 102 N 0.62 1.01 0.53 -0.16 1.03 -1.88 0.11 112.91 114.17 1wnj h THR 102 Ca 0.61 -0.02 -0.03 0.00 -0.01 0.00 0.00 66.41 66.96 1wnj h THR 102 Cb 1.14 0.93 0.01 0.00 -1.07 0.00 0.00 68.15 69.16 1wnj h THR 102 CO -0.40 0.01 -0.25 -0.07 -0.01 0.00 0.00 175.52 174.80 1wnj h LEU 103 N 0.07 -0.60 -2.06 0.00 3.38 -1.13 0.87 115.31 115.84 1wnj h LEU 103 Ca 0.02 0.02 0.02 0.00 0.09 0.00 0.00 57.88 58.03 1wnj h LEU 103 Cb 0.02 0.15 -0.00 0.00 0.09 0.00 0.00 40.66 40.92 1wnj h LEU 103 CO -0.00 -0.35 0.05 1.62 0.09 0.00 0.00 178.44 179.84 1wnj h VAL 104 N -0.85 0.90 -0.22 1.22 3.04 -1.55 -1.70 116.25 117.09 1wnj h VAL 104 Ca -0.07 0.00 -0.01 0.00 -1.01 0.00 0.00 66.70 65.60 1wnj h VAL 104 Cb 0.54 0.96 -0.01 0.00 -2.01 0.00 0.00 31.29 30.78 1wnj h VAL 104 CO 0.12 0.00 0.09 0.50 -1.01 0.00 0.00 177.57 177.26 1wnj h LYS 105 N 0.00 0.33 -0.77 4.17 3.64 -0.46 -0.82 116.57 122.66 1wnj h LYS 105 Ca 0.03 -0.06 0.22 0.00 -1.27 0.00 0.00 60.65 59.57 1wnj h LYS 105 Cb 0.13 -0.05 -0.03 0.00 -0.41 0.00 0.00 32.23 31.86 1wnj h LYS 105 CO -0.00 0.39 0.55 0.93 -2.27 0.00 0.00 179.45 179.05 1wnj h GLU 106 N 0.20 0.06 0.00 1.90 4.39 0.14 0.15 114.58 121.42 1wnj h GLU 106 Ca 0.07 -0.00 -0.05 0.00 0.34 0.00 0.00 59.36 59.72 1wnj h GLU 106 Cb 0.18 -0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 28.81 1wnj h GLU 106 CO -0.01 0.04 -0.38 0.28 -1.16 0.00 0.00 179.01 177.78 1wnj h VAL 107 N 0.06 0.80 -0.26 3.13 2.07 -1.46 -3.39 116.25 117.19 1wnj h VAL 107 Ca 0.37 -1.72 -0.10 0.00 0.82 0.00 0.00 66.70 66.08 1wnj h VAL 107 Cb 1.40 1.63 -0.06 0.00 -1.52 0.00 0.00 31.29 32.74 1wnj h VAL 107 CO -0.03 0.27 0.13 0.52 0.02 0.00 0.00 177.57 178.48 1wnj n VAL 108 N -4.62 1.38 0.06 2.57 0.31 -0.34 -4.67 118.33 113.03 1wnj n VAL 108 Ca -0.12 -0.54 0.21 0.00 -0.01 0.00 0.00 64.34 63.88 1wnj n VAL 108 Cb 0.36 -0.68 0.74 0.00 -0.91 0.00 0.00 33.84 33.35 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 0.69 0.00 -4.64 5.55 4.20 -0.95 -3.17 115.11 116.78 1wnj h GLN 109 Ca 0.12 0.00 -0.73 0.00 0.06 0.00 0.00 58.65 58.10 1wnj h GLN 109 Cb 1.35 0.00 -0.19 0.00 0.30 0.00 0.00 27.48 28.94 1wnj h GLN 109 CO 0.28 0.00 1.03 1.21 -0.67 0.00 0.00 178.83 180.68 1wnj s ASN 110 N -5.42 6.96 0.30 1.46 2.47 -1.26 -4.91 114.94 114.53 1wnj s ASN 110 Ca -0.04 -2.78 -0.02 0.00 0.42 0.00 0.00 52.86 50.43 1wnj s ASN 110 Cb 0.16 -2.37 -0.01 0.00 -1.45 0.00 0.00 41.25 37.58 1wnj s ASN 110 CO 0.58 -0.77 0.37 0.72 -3.72 0.00 0.00 177.10 174.28 1wnj s PHE 111 N 1.48 1.08 -0.06 0.43 -0.71 -1.20 -4.87 117.98 114.14 1wnj s PHE 111 Ca 0.37 -1.28 -0.06 0.00 -1.04 0.00 0.00 56.93 54.92 1wnj s PHE 111 Cb -0.05 -0.24 -0.02 0.00 -1.21 0.00 0.00 43.02 41.50 1wnj s PHE 111 CO -0.04 -0.96 -0.12 0.00 -1.34 0.00 0.00 175.22 172.76 1wnj n ALA 112 N -0.48 0.59 -2.58 1.99 0.00 -0.12 -4.88 120.51 115.03 1wnj n ALA 112 Ca 0.02 -0.42 -0.13 0.00 0.00 0.00 0.00 53.44 52.91 1wnj n ALA 112 Cb 0.63 0.02 -0.08 0.00 0.00 0.00 0.00 19.45 20.02 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 -1.69 1.47 0.32 0.00 3.01 -1.22 -5.06 119.74 116.57 1wnj s LYS 113 Ca -0.10 -1.60 0.05 0.00 -1.01 0.00 0.00 55.97 53.31 1wnj s LYS 113 Cb 0.01 0.36 -0.06 0.00 -1.01 0.00 0.00 37.83 37.13 1wnj s LYS 113 CO 0.15 -0.55 0.02 -1.83 0.51 0.00 0.00 175.35 173.64 1wnj s GLU 114 N -3.86 1.65 0.07 1.68 -1.05 -1.26 -1.90 118.70 114.03 1wnj s GLU 114 Ca 0.34 -1.89 -0.11 0.00 -0.15 0.00 0.00 54.97 53.15 1wnj s GLU 114 Cb 0.03 -1.03 0.01 0.00 -0.44 0.00 0.00 34.13 32.70 1wnj s GLU 114 CO 0.15 -0.11 0.24 0.12 0.95 0.00 0.00 175.26 176.61 1wnj s PHE 115 N -3.15 0.02 -0.08 4.83 2.19 0.41 -4.89 117.98 117.31 1wnj s PHE 115 Ca 0.34 -0.32 0.00 0.00 0.33 0.00 0.00 56.93 57.28 1wnj s PHE 115 Cb 0.07 0.02 0.02 0.00 -1.31 0.00 0.00 43.02 41.83 1wnj s PHE 115 CO 0.15 -0.53 -0.06 0.08 1.83 0.00 0.00 175.22 176.69 1wnj s VAL 116 N -3.25 0.79 0.00 3.12 1.01 -1.26 -1.17 120.40 119.65 1wnj s VAL 116 Ca 0.00 -0.20 0.07 0.00 0.00 0.00 0.00 61.98 61.85 1wnj s VAL 116 Cb 0.02 -0.82 -0.02 0.00 0.00 0.00 0.00 36.38 35.56 1wnj s VAL 116 CO -0.08 0.31 -0.21 -0.63 0.00 0.00 0.00 175.10 174.49 1wnj s ILE 117 N 1.38 1.68 0.00 2.22 1.09 -0.45 -4.96 121.20 122.15 1wnj s ILE 117 Ca -0.03 -1.00 0.00 0.00 -1.10 0.00 0.00 60.65 58.52 1wnj s ILE 117 Cb -0.14 -1.41 0.00 0.00 -1.06 0.00 0.00 42.46 39.85 1wnj s ILE 117 CO -0.03 0.39 0.43 -1.54 -0.10 0.00 0.00 174.94 174.09 1wnj n SER 118 N 2.33 0.71 -3.77 3.58 3.41 -1.25 -0.96 113.62 117.67 1wnj n SER 118 Ca -0.16 -1.17 -0.19 0.00 -0.26 0.00 0.00 58.87 57.09 1wnj n SER 118 Cb 0.53 0.00 -0.17 0.00 -0.26 0.00 0.00 64.21 64.31 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 -0.17 0.93 0.52 4.04 2.15 -1.26 -2.51 116.67 120.37 1wnj s ASP 119 Ca 0.00 -0.01 0.27 0.00 0.43 0.00 0.00 52.55 53.23 1wnj s ASP 119 Cb 0.00 -0.26 1.45 0.00 -0.30 0.00 0.00 42.92 43.81 1wnj s ASP 119 CO 0.00 -0.16 2.08 -0.09 -0.17 0.00 0.00 175.17 176.82 1wnj h ARG 120 N 7.86 0.00 -0.03 4.34 2.43 -1.95 -1.18 114.38 125.85 1wnj h ARG 120 Ca -0.28 0.00 -0.06 0.00 -0.81 0.00 0.00 59.98 58.82 1wnj h ARG 120 Cb 1.13 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.68 1wnj h ARG 120 CO 0.33 0.11 -0.23 0.87 -1.51 0.00 0.00 179.97 179.54 1wnj h LYS 121 N 0.00 0.21 -0.93 0.20 1.57 -1.97 -3.31 116.57 112.34 1wnj h LYS 121 Ca -0.00 -0.19 0.01 0.00 -1.87 0.00 0.00 60.65 58.61 1wnj h LYS 121 Cb 0.32 0.04 -0.05 0.00 0.08 0.00 0.00 32.23 32.62 1wnj h LYS 121 CO 0.01 0.87 0.61 1.49 -0.57 0.00 0.00 179.45 181.86 1wnj h GLU 122 N -0.39 1.21 -0.51 3.15 4.57 -1.90 -3.23 114.58 117.48 1wnj h GLU 122 Ca -0.02 -0.07 0.15 0.00 -1.18 0.00 0.00 59.36 58.23 1wnj h GLU 122 Cb 0.92 -0.27 -0.02 0.00 -0.16 0.00 0.00 28.75 29.22 1wnj h GLU 122 CO 0.05 0.80 0.91 1.25 -1.18 0.00 0.00 179.01 180.84 1wnj h LEU 123 N 1.25 0.00 -9.27 1.64 7.12 -1.31 -3.43 115.31 111.31 1wnj h LEU 123 Ca 0.34 0.00 -0.66 0.00 0.13 0.00 0.00 57.88 57.69 1wnj h LEU 123 Cb -0.13 0.00 0.09 0.00 -0.53 0.00 0.00 40.66 40.09 1wnj h LEU 123 CO -0.08 0.00 0.09 -0.62 -0.13 0.00 0.00 178.44 177.70 1wnj n GLU 124 N -3.07 0.88 0.13 1.25 -0.58 -1.22 -4.85 120.64 113.17 1wnj n GLU 124 Ca 0.11 0.31 0.10 0.00 -0.42 0.00 0.00 57.16 57.26 1wnj n GLU 124 Cb 1.08 -1.71 0.49 0.00 -0.57 0.00 0.00 31.44 30.73 1wnj n GLU 124 CO 0.00 0.00 0.00 0.39 -0.48 0.00 0.00 177.13 177.04 1wnj n GLU 125 N 1.44 0.14 0.23 3.49 1.02 -1.26 -3.27 120.64 122.43 1wnj n GLU 125 Ca 0.15 0.53 -0.15 0.00 -0.02 0.00 0.00 57.16 57.67 1wnj n GLU 125 Cb 0.24 -1.86 -0.08 0.00 -0.02 0.00 0.00 31.44 29.72 1wnj n GLU 125 CO 0.00 0.00 0.00 0.22 1.18 0.00 0.00 177.13 178.53 1wnj h ASP 126 N 0.00 -0.72 0.95 1.62 1.82 -1.89 0.71 116.42 118.91 1wnj h ASP 126 Ca 0.00 0.05 -0.10 0.00 -0.39 0.00 0.00 57.03 56.59 1wnj h ASP 126 Cb 0.14 0.23 -0.01 0.00 0.68 0.00 0.00 39.33 40.36 1wnj h ASP 126 CO 0.00 -0.42 -0.48 2.19 -1.61 0.00 0.00 179.24 178.92 1wnj h PHE 127 N -0.65 0.00 -0.39 0.28 -0.00 -1.82 -2.88 116.94 111.47 1wnj h PHE 127 Ca -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 57.97 57.94 1wnj h PHE 127 Cb 0.56 0.00 -0.02 0.00 -0.00 0.00 0.00 35.95 36.49 1wnj h PHE 127 CO -0.13 0.48 0.25 0.82 -0.00 0.00 0.00 178.31 179.72 1wnj h ILE 128 N 0.00 1.11 0.07 0.88 2.04 -1.57 0.84 117.51 120.88 1wnj h ILE 128 Ca -0.00 -0.23 0.02 0.00 1.00 0.00 0.00 64.86 65.64 1wnj h ILE 128 Cb 1.08 0.57 -0.03 0.00 -0.74 0.00 0.00 36.82 37.71 1wnj h ILE 128 CO 0.06 0.11 -0.17 0.11 0.00 0.00 0.00 178.15 178.27 1wnj h LYS 129 N 0.52 -0.30 -0.73 2.37 1.57 -0.66 0.19 116.57 119.53 1wnj h LYS 129 Ca 0.14 0.02 -0.02 0.00 -1.87 0.00 0.00 60.65 58.92 1wnj h LYS 129 Cb -0.03 0.07 -0.03 0.00 0.08 0.00 0.00 32.23 32.31 1wnj h LYS 129 CO -0.03 -0.20 0.39 1.03 -0.57 0.00 0.00 179.45 180.07 1wnj h SER 130 N -0.31 0.93 0.11 0.86 0.87 -1.32 0.13 113.55 114.82 1wnj h SER 130 Ca 0.03 -0.11 -0.01 0.00 -1.23 0.00 0.00 61.79 60.48 1wnj h SER 130 Cb 0.34 -0.24 0.00 0.00 -0.44 0.00 0.00 62.40 62.06 1wnj h SER 130 CO -0.11 0.77 -0.05 -0.08 -0.53 0.00 0.00 176.83 176.83 1wnj h GLU 131 N 1.01 -0.15 -0.12 2.24 4.57 -0.58 0.06 114.58 121.62 1wnj h GLU 131 Ca 0.26 0.01 -0.04 0.00 -1.18 0.00 0.00 59.36 58.40 1wnj h GLU 131 Cb 0.06 0.03 -0.01 0.00 -0.16 0.00 0.00 28.75 28.68 1wnj h GLU 131 CO -0.04 0.03 -0.12 -0.07 -1.18 0.00 0.00 179.01 177.63 1wnj h LEU 132 N -0.30 0.17 -0.14 1.64 3.38 -0.38 0.22 115.31 119.90 1wnj h LEU 132 Ca -0.02 -0.03 -0.02 0.00 0.09 0.00 0.00 57.88 57.91 1wnj h LEU 132 Cb 0.25 -0.04 -0.01 0.00 0.09 0.00 0.00 40.66 40.95 1wnj h LEU 132 CO 0.03 0.31 0.03 0.11 0.09 0.00 0.00 178.44 179.00 1wnj h LYS 133 N 0.17 0.23 -0.74 1.13 1.79 -0.51 -1.55 116.57 117.10 1wnj h LYS 133 Ca 0.04 -0.06 -0.02 0.00 -2.18 0.00 0.00 60.65 58.43 1wnj h LYS 133 Cb 0.32 -0.03 -0.03 0.00 -1.58 0.00 0.00 32.23 30.91 1wnj h LYS 133 CO 0.02 0.40 0.38 0.87 -1.08 0.00 0.00 179.45 180.04 1wnj h LYS 134 N 0.02 1.05 0.00 3.15 1.57 -0.25 -2.99 116.57 119.13 1wnj h LYS 134 Ca 0.04 -0.14 -0.04 0.00 -1.87 0.00 0.00 60.65 58.65 1wnj h LYS 134 Cb 0.28 -0.20 -0.01 0.00 0.08 0.00 0.00 32.23 32.39 1wnj h LYS 134 CO 0.00 0.80 -0.17 0.00 -0.57 0.00 0.00 179.45 179.52 1wnj h ALA 135 N 1.19 1.26 0.00 3.86 0.00 -0.36 -3.44 119.26 121.78 1wnj h ALA 135 Ca 0.26 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 55.01 1wnj h ALA 135 Cb 0.08 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.84 1wnj h ALA 135 CO -0.04 0.21 0.00 0.41 0.00 0.00 0.00 179.25 179.84 1wnj n GLY 136 N -0.53 0.11 0.00 0.00 0.00 -0.60 -4.89 105.19 99.29 1wnj n GLY 136 Ca -0.01 0.07 0.00 0.00 0.00 0.00 0.00 46.02 46.08 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 0.00 0.74 3.36 -0.02 0.00 -1.26 -4.95 105.19 103.06 1wnj n GLY 137 Ca 0.00 -2.03 -0.41 0.00 0.00 0.00 0.00 46.02 43.58 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 -1.50 3.33 -0.29 4.61 0.00 -1.26 -5.00 121.76 121.66 1wnj s ALA 138 Ca 0.00 -1.85 0.04 0.00 0.00 0.00 0.00 51.96 50.15 1wnj s ALA 138 Cb 0.00 -2.69 0.18 0.00 0.00 0.00 0.00 23.12 20.61 1wnj s ALA 138 CO 0.00 -1.49 0.50 1.21 0.00 0.00 0.00 175.76 175.98 1wnj s ASN 139 N 1.79 -0.63 -1.03 0.00 2.47 -1.26 -5.08 114.94 111.19 1wnj s ASN 139 Ca 0.03 -0.05 -0.15 0.00 0.42 0.00 0.00 52.86 53.11 1wnj s ASN 139 Cb -0.20 1.58 0.18 0.00 -1.45 0.00 0.00 41.25 41.35 1wnj s ASN 139 CO 0.06 -0.32 1.17 -0.31 -3.72 0.00 0.00 177.10 173.98 1wnj s TYR 140 N 2.69 3.49 -0.16 0.43 2.02 -1.26 -4.91 117.35 119.65 1wnj s TYR 140 Ca 0.10 -1.89 -0.02 0.00 -0.37 0.00 0.00 57.07 54.90 1wnj s TYR 140 Cb -0.11 -4.17 0.05 0.00 -0.40 0.00 0.00 41.96 37.33 1wnj s TYR 140 CO -0.27 -1.32 0.01 0.34 -1.57 0.00 0.00 175.55 172.74 1wnj s ASP 141 N 2.86 2.60 -0.22 2.29 2.15 -1.26 -5.13 116.67 119.96 1wnj s ASP 141 Ca 0.34 -0.62 -0.18 0.00 0.43 0.00 0.00 52.55 52.51 1wnj s ASP 141 Cb -0.06 -0.64 0.06 0.00 -0.30 0.00 0.00 42.92 41.99 1wnj s ASP 141 CO -0.06 -0.25 0.57 0.00 -0.17 0.00 0.00 175.17 175.26 1wnj s ALA 142 N 1.83 -1.45 0.03 3.66 0.00 -1.26 -4.99 121.76 119.57 1wnj s ALA 142 Ca 0.01 1.76 -0.03 0.00 0.00 0.00 0.00 51.96 53.69 1wnj s ALA 142 Cb -0.16 -1.03 -0.02 0.00 0.00 0.00 0.00 23.12 21.92 1wnj s ALA 142 CO -0.07 -0.29 0.04 -0.65 0.00 0.00 0.00 175.76 174.78 1wnj s GLN 143 N 0.71 0.47 -0.20 0.00 -1.52 -1.26 -4.92 119.66 112.94 1wnj s GLN 143 Ca -0.03 -0.71 -0.01 0.00 -1.95 0.00 0.00 55.36 52.66 1wnj s GLN 143 Cb -0.05 0.18 -0.01 0.00 -0.22 0.00 0.00 33.01 32.91 1wnj s GLN 143 CO -0.05 -0.10 0.17 2.41 -0.25 0.00 0.00 175.29 177.47 1wnj n THR 144 N 1.10 -1.93 1.94 -0.19 -1.04 -1.26 -4.41 114.28 108.49 1wnj n THR 144 Ca -0.21 -0.18 0.16 0.00 -2.04 0.00 0.00 64.05 61.77 1wnj n THR 144 Cb 0.57 -3.37 0.92 0.00 -1.82 0.00 0.00 70.33 66.63 1wnj n THR 144 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81