#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wf0 n SER 2 N 0.00 5.95 -0.10 1.61 2.88 -1.26 -4.75 113.62 117.96 1wf0 n SER 2 Ca 0.00 -3.56 -0.19 0.00 -1.33 0.00 0.00 58.87 53.80 1wf0 n SER 2 Cb 0.00 -1.02 -0.11 0.00 -0.75 0.00 0.00 64.21 62.34 1wf0 n SER 2 CO 0.00 0.00 0.00 0.28 -1.23 0.00 0.00 175.04 174.09 1wf0 h SER 3 N 4.41 0.00 0.00 -3.46 0.02 -2.09 -3.51 113.55 108.93 1wf0 h SER 3 Ca 0.30 -0.51 0.00 0.00 -0.84 0.00 0.00 61.79 60.74 1wf0 h SER 3 Cb 0.51 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.05 1wf0 h SER 3 CO 1.12 1.34 0.00 0.61 -1.14 0.00 0.00 176.83 178.76 1wf0 n GLY 4 N 1.48 1.63 2.62 -3.77 0.00 -1.26 -5.04 105.19 100.84 1wf0 n GLY 4 Ca -0.26 0.27 -0.04 0.00 0.00 0.00 0.00 46.02 45.98 1wf0 n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1wf0 n SER 5 N 0.00 -7.16 -1.69 1.61 7.64 -1.26 -4.79 113.62 107.97 1wf0 n SER 5 Ca 0.00 0.76 -0.16 0.00 1.01 0.00 0.00 58.87 60.49 1wf0 n SER 5 Cb 0.00 -4.77 0.17 0.00 -1.01 0.00 0.00 64.21 58.59 1wf0 n SER 5 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 1wf0 n SER 6 N 0.03 3.65 -4.31 6.43 3.41 -1.26 -4.76 113.62 116.82 1wf0 n SER 6 Ca 0.06 -3.74 -0.34 0.00 -0.26 0.00 0.00 58.87 54.59 1wf0 n SER 6 Cb 0.24 -0.71 -0.14 0.00 -0.26 0.00 0.00 64.21 63.33 1wf0 n SER 6 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 1wf0 s GLY 7 N -2.18 1.56 0.27 5.00 0.00 -1.26 -1.89 107.32 108.81 1wf0 s GLY 7 Ca 0.51 -1.07 0.12 0.00 0.00 0.00 0.00 44.72 44.28 1wf0 s GLY 7 CO 0.03 0.19 -0.20 -1.34 0.00 0.00 0.00 173.10 171.78 1wf0 s VAL 8 N 1.05 2.45 -0.24 1.40 -7.23 -0.66 -4.28 120.40 112.90 1wf0 s VAL 8 Ca -0.00 -2.38 -0.05 0.00 -1.81 0.00 0.00 61.98 57.74 1wf0 s VAL 8 Cb -0.15 -2.28 -0.01 0.00 0.56 0.00 0.00 36.38 34.51 1wf0 s VAL 8 CO -0.02 -0.38 -0.01 -0.36 -0.31 0.00 0.00 175.10 174.02 1wf0 s PHE 9 N -2.46 3.02 -1.07 2.82 0.08 0.81 -1.80 117.98 119.38 1wf0 s PHE 9 Ca 0.29 -0.92 -0.14 0.00 0.12 0.00 0.00 56.93 56.29 1wf0 s PHE 9 Cb -0.05 -2.14 0.20 0.00 -0.57 0.00 0.00 43.02 40.45 1wf0 s PHE 9 CO 0.14 -0.54 1.19 0.08 -0.10 0.00 0.00 175.22 175.99 1wf0 s VAL 10 N 1.49 5.31 0.89 -0.44 1.01 -0.72 -3.12 120.40 124.83 1wf0 s VAL 10 Ca 0.05 -2.60 -0.15 0.00 0.00 0.00 0.00 61.98 59.28 1wf0 s VAL 10 Cb -0.15 -4.74 0.22 0.00 0.00 0.00 0.00 36.38 31.71 1wf0 s VAL 10 CO -0.01 -1.40 0.79 0.61 0.00 0.00 0.00 175.10 175.08 1wf0 n GLY 11 N 4.01 -2.70 3.61 4.51 0.00 -1.24 -3.18 105.19 110.20 1wf0 n GLY 11 Ca 0.27 -1.48 -0.27 0.00 0.00 0.00 0.00 46.02 44.55 1wf0 n GLY 11 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1wf0 n ARG 12 N -3.93 -4.31 -1.26 1.61 5.12 -0.51 -4.18 116.66 109.20 1wf0 n ARG 12 Ca 0.11 0.56 -0.08 0.00 -1.93 0.00 0.00 57.85 56.51 1wf0 n ARG 12 Cb 0.42 -5.35 0.04 0.00 -1.16 0.00 0.00 32.46 26.41 1wf0 n ARG 12 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1wf0 s THR 14 N -0.95 -0.20 0.31 0.00 -4.23 -1.26 -4.67 115.64 104.64 1wf0 s THR 14 Ca 0.23 0.23 0.16 0.00 -1.18 0.00 0.00 61.69 61.13 1wf0 s THR 14 Cb -0.01 -0.37 0.31 0.00 1.34 0.00 0.00 72.50 73.77 1wf0 s THR 14 CO 0.15 0.10 1.35 0.61 -0.54 0.00 0.00 174.62 176.29 1wf0 n GLY 15 N 4.78 -0.72 0.43 3.99 0.00 -1.26 -0.43 105.19 111.98 1wf0 n GLY 15 Ca -0.16 0.72 -0.13 0.00 0.00 0.00 0.00 46.02 46.45 1wf0 n GLY 15 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1wf0 h ASP 16 N 0.00 -1.80 -2.22 1.61 3.32 -2.06 -3.42 116.42 111.86 1wf0 h ASP 16 Ca 0.70 0.24 -0.59 0.00 0.02 0.00 0.00 57.03 57.40 1wf0 h ASP 16 Cb 1.81 0.74 0.18 0.00 0.22 0.00 0.00 39.33 42.28 1wf0 h ASP 16 CO -0.68 -0.37 -1.01 0.23 -1.72 0.00 0.00 179.24 175.69 1wf0 n MET 17 N -5.22 0.11 -4.67 3.56 2.81 0.42 -4.98 117.12 109.14 1wf0 n MET 17 Ca -0.03 0.04 -0.24 0.00 -1.81 0.00 0.00 57.70 55.66 1wf0 n MET 17 Cb 0.32 -1.16 -0.14 0.00 -0.71 0.00 0.00 33.22 31.52 1wf0 n MET 17 CO 0.00 0.00 0.00 0.95 1.51 0.00 0.00 175.97 178.43 1wf0 s THR 18 N -1.94 1.43 0.26 2.03 -4.23 -1.26 -4.97 115.64 106.95 1wf0 s THR 18 Ca 0.59 -0.95 0.10 0.00 -1.18 0.00 0.00 61.69 60.25 1wf0 s THR 18 Cb -0.48 -1.23 0.28 0.00 1.34 0.00 0.00 72.50 72.42 1wf0 s THR 18 CO 0.64 0.25 1.17 -0.62 -0.54 0.00 0.00 174.62 175.52 1wf0 n GLU 19 N 2.22 -0.05 0.36 3.99 1.02 -1.26 0.70 120.64 127.63 1wf0 n GLU 19 Ca -0.16 1.06 -0.18 0.00 -0.02 0.00 0.00 57.16 57.85 1wf0 n GLU 19 Cb 0.54 -1.81 -0.09 0.00 -0.02 0.00 0.00 31.44 30.05 1wf0 n GLU 19 CO 0.00 0.00 0.00 -0.44 1.18 0.00 0.00 177.13 177.87 1wf0 h ASP 20 N 0.00 -1.09 -0.55 1.62 3.32 -1.95 0.26 116.42 118.03 1wf0 h ASP 20 Ca 0.56 0.07 0.05 0.00 0.02 0.00 0.00 57.03 57.73 1wf0 h ASP 20 Cb 1.39 0.33 -0.08 0.00 0.22 0.00 0.00 39.33 41.19 1wf0 h ASP 20 CO -0.62 -0.65 -0.46 -0.33 -1.72 0.00 0.00 179.24 175.47 1wf0 h GLU 21 N -1.03 -0.16 -0.81 3.56 4.39 -0.13 0.18 114.58 120.58 1wf0 h GLU 21 Ca -0.08 0.01 0.04 0.00 0.34 0.00 0.00 59.36 59.67 1wf0 h GLU 21 Cb 0.84 0.04 -0.05 0.00 -0.10 0.00 0.00 28.75 29.47 1wf0 h GLU 21 CO 0.06 -0.11 0.52 -0.07 -1.16 0.00 0.00 179.01 178.25 1wf0 h LEU 22 N -0.17 0.85 -1.56 1.33 3.38 -1.46 0.24 115.31 117.92 1wf0 h LEU 22 Ca 0.09 -0.00 0.13 0.00 0.09 0.00 0.00 57.88 58.19 1wf0 h LEU 22 Cb 0.40 -0.18 -0.05 0.00 0.09 0.00 0.00 40.66 40.92 1wf0 h LEU 22 CO -0.60 0.58 0.48 -0.09 0.09 0.00 0.00 178.44 178.89 1wf0 h ARG 23 N 1.00 0.45 0.10 1.13 2.43 0.17 0.34 114.38 120.00 1wf0 h ARG 23 Ca 0.33 -0.03 -0.18 0.00 -0.81 0.00 0.00 59.98 59.30 1wf0 h ARG 23 Cb 0.03 -0.10 0.01 0.00 -0.42 0.00 0.00 29.97 29.49 1wf0 h ARG 23 CO -0.12 0.30 -0.84 1.49 -1.51 0.00 0.00 179.97 179.29 1wf0 h GLU 24 N 0.46 0.20 -0.74 0.20 4.81 0.32 -2.92 114.58 116.91 1wf0 h GLU 24 Ca 0.34 -0.34 0.09 0.00 -0.13 0.00 0.00 59.36 59.32 1wf0 h GLU 24 Cb 0.70 0.13 -0.05 0.00 0.63 0.00 0.00 28.75 30.16 1wf0 h GLU 24 CO -0.11 1.17 0.49 0.35 -0.73 0.00 0.00 179.01 180.17 1wf0 h PHE 25 N -0.53 0.69 -0.01 0.92 3.04 -0.45 0.22 116.94 120.83 1wf0 h PHE 25 Ca -0.17 0.02 0.00 0.00 3.98 0.00 0.00 57.97 61.80 1wf0 h PHE 25 Cb 1.52 -0.23 0.00 0.00 2.56 0.00 0.00 35.95 39.80 1wf0 h PHE 25 CO 0.19 0.33 -0.12 1.19 -2.02 0.00 0.00 178.31 177.87 1wf0 n PHE 26 N -4.49 0.00 0.21 0.41 3.72 0.06 -3.76 117.46 113.61 1wf0 n PHE 26 Ca 0.12 0.00 0.09 0.00 -0.05 0.00 0.00 57.45 57.61 1wf0 n PHE 26 Cb 0.33 -0.08 0.39 0.00 -0.94 0.00 0.00 39.48 39.18 1wf0 n PHE 26 CO 0.00 0.00 0.00 0.66 -0.05 0.00 0.00 176.76 177.37 1wf0 h SER 27 N 1.43 0.00 1.20 4.37 4.64 -0.34 -2.65 113.55 122.20 1wf0 h SER 27 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1wf0 h SER 27 Cb 0.45 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.54 1wf0 h SER 27 CO 0.00 0.25 -0.09 0.00 -0.87 0.00 0.00 176.83 176.11 1wf0 n GLN 28 N -3.35 0.16 -0.08 4.77 10.64 -1.23 -3.84 117.38 124.45 1wf0 n GLN 28 Ca 0.01 0.12 -0.22 0.00 -1.83 0.00 0.00 57.00 55.07 1wf0 n GLN 28 Cb 0.47 -1.68 -0.12 0.00 -0.86 0.00 0.00 30.24 28.06 1wf0 n GLN 28 CO 0.00 0.00 0.00 0.66 -1.83 0.00 0.00 177.06 175.89 1wf0 n TYR 29 N -1.95 0.95 -3.73 2.61 4.02 -1.02 -5.07 117.16 112.96 1wf0 n TYR 29 Ca 0.06 0.34 -0.02 0.00 -0.01 0.00 0.00 57.90 58.26 1wf0 n TYR 29 Cb 0.40 -1.11 0.01 0.00 -0.02 0.00 0.00 39.34 38.63 1wf0 n TYR 29 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 1wf0 n GLY 30 N 1.60 0.88 3.38 2.72 0.00 -1.07 -5.06 105.19 107.63 1wf0 n GLY 30 Ca -0.35 -1.09 -0.38 0.00 0.00 0.00 0.00 46.02 44.20 1wf0 n GLY 30 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1wf0 n ASP 31 N -1.10 3.85 -4.55 1.61 8.00 -1.26 -4.36 116.55 118.74 1wf0 n ASP 31 Ca -0.02 -2.80 -0.36 0.00 0.71 0.00 0.00 54.79 52.32 1wf0 n ASP 31 Cb 0.40 -1.64 -0.03 0.00 -0.02 0.00 0.00 41.12 39.82 1wf0 n ASP 31 CO 0.00 0.00 0.00 0.54 -0.39 0.00 0.00 177.20 177.35 1wf0 s VAL 32 N 6.29 3.09 0.10 2.53 0.11 -1.26 -1.67 120.40 129.59 1wf0 s VAL 32 Ca 0.58 0.05 -0.19 0.00 -2.93 0.00 0.00 61.98 59.48 1wf0 s VAL 32 Cb 0.06 -3.24 -0.04 0.00 -1.53 0.00 0.00 36.38 31.62 1wf0 s VAL 32 CO 0.08 -0.23 1.33 0.24 -3.33 0.00 0.00 175.10 173.18 1wf0 h MET 33 N 18.24 -0.00 -2.33 1.54 2.86 -1.67 -3.46 114.93 130.11 1wf0 h MET 33 Ca -0.23 0.00 0.18 0.00 -2.06 0.00 0.00 59.70 57.59 1wf0 h MET 33 Cb 1.23 0.00 -0.08 0.00 0.06 0.00 0.00 31.60 32.81 1wf0 h MET 33 CO 1.17 -0.00 0.49 0.34 1.06 0.00 0.00 176.91 179.97 1wf0 s ASP 34 N -4.52 -0.17 -0.10 1.22 2.15 -1.16 -5.01 116.67 109.07 1wf0 s ASP 34 Ca -0.07 -0.41 -0.01 0.00 0.43 0.00 0.00 52.55 52.48 1wf0 s ASP 34 Cb 0.07 0.48 0.03 0.00 -0.30 0.00 0.00 42.92 43.20 1wf0 s ASP 34 CO 0.38 -0.90 -0.01 -0.69 -0.17 0.00 0.00 175.17 173.78 1wf0 s VAL 35 N -3.25 0.58 0.11 1.11 1.01 -1.26 -0.75 120.40 117.95 1wf0 s VAL 35 Ca 0.12 -0.11 0.09 0.00 0.00 0.00 0.00 61.98 62.08 1wf0 s VAL 35 Cb -0.01 -0.76 -0.04 0.00 0.00 0.00 0.00 36.38 35.56 1wf0 s VAL 35 CO 0.02 0.21 -0.18 0.12 0.00 0.00 0.00 175.10 175.27 1wf0 s PHE 36 N 1.88 2.54 -0.51 5.22 5.36 -0.27 -4.86 117.98 127.34 1wf0 s PHE 36 Ca 0.04 -0.26 -0.04 0.00 -0.96 0.00 0.00 56.93 55.70 1wf0 s PHE 36 Cb -0.13 -1.36 0.13 0.00 -0.34 0.00 0.00 43.02 41.32 1wf0 s PHE 36 CO -0.06 0.37 0.33 0.42 -1.46 0.00 0.00 175.22 174.82 1wf0 s ILE 37 N -1.12 3.69 0.02 3.12 1.01 -1.26 -1.48 121.20 125.18 1wf0 s ILE 37 Ca 0.18 -2.33 -0.30 0.00 0.00 0.00 0.00 60.65 58.20 1wf0 s ILE 37 Cb -0.11 -3.46 -0.06 0.00 0.01 0.00 0.00 42.46 38.85 1wf0 s ILE 37 CO 0.10 -0.78 1.43 -2.16 0.00 0.00 0.00 174.94 173.52 1wf0 s PRO 38 N 0.74 4.28 0.24 2.79 0.04 -1.26 -4.92 135.00 136.91 1wf0 s PRO 38 Ca 0.11 2.02 -0.04 0.00 0.04 0.00 0.00 61.00 63.13 1wf0 s PRO 38 Cb -0.22 -3.55 -0.05 0.00 0.04 0.00 0.00 34.50 30.72 1wf0 s PRO 38 CO -0.03 -0.58 0.49 0.15 0.04 0.00 0.00 177.00 177.07 1wf0 s LYS 39 N 2.32 3.62 0.30 4.56 -0.14 -1.26 -3.65 119.74 125.49 1wf0 s LYS 39 Ca 0.65 -0.05 -0.29 0.00 -1.36 0.00 0.00 55.97 54.92 1wf0 s LYS 39 Cb -0.33 -2.71 -0.10 0.00 -1.68 0.00 0.00 37.83 33.01 1wf0 s LYS 39 CO 0.28 0.30 1.23 -1.25 -0.76 0.00 0.00 175.35 175.15 1wf0 s PRO 40 N -3.30 4.46 -0.31 -1.68 0.04 -1.26 -5.11 135.00 127.85 1wf0 s PRO 40 Ca 0.43 2.05 -0.29 0.00 0.04 0.00 0.00 61.00 63.23 1wf0 s PRO 40 Cb -0.11 -3.13 0.02 0.00 0.04 0.00 0.00 34.50 31.32 1wf0 s PRO 40 CO 0.28 -0.06 1.08 0.12 0.04 0.00 0.00 177.00 178.47 1wf0 s PHE 41 N -1.00 3.15 -0.63 0.56 2.19 -1.24 -4.98 117.98 116.04 1wf0 s PHE 41 Ca 0.48 1.22 0.05 0.00 0.33 0.00 0.00 56.93 59.00 1wf0 s PHE 41 Cb -0.37 -3.65 0.16 0.00 -1.31 0.00 0.00 43.02 37.86 1wf0 s PHE 41 CO 0.47 -0.78 0.43 1.03 1.83 0.00 0.00 175.22 178.20 1wf0 s ARG 42 N 3.61 2.13 -1.22 10.12 3.00 -1.26 -4.85 118.95 130.48 1wf0 s ARG 42 Ca 0.46 -3.02 -0.13 0.00 0.00 0.00 0.00 55.73 53.04 1wf0 s ARG 42 Cb -0.13 -3.07 0.12 0.00 0.00 0.00 0.00 34.95 31.87 1wf0 s ARG 42 CO 0.14 -1.27 0.43 0.00 0.00 0.00 0.00 175.30 174.60 1wf0 n ALA 43 N 2.31 -1.12 -3.45 2.13 0.00 -1.26 -4.87 120.51 114.25 1wf0 n ALA 43 Ca 0.19 -0.06 -0.16 0.00 0.00 0.00 0.00 53.44 53.41 1wf0 n ALA 43 Cb 0.36 -2.16 -0.07 0.00 0.00 0.00 0.00 19.45 17.59 1wf0 n ALA 43 CO 0.00 0.00 0.00 -0.59 0.00 0.00 0.00 177.50 176.91 1wf0 s PHE 44 N -2.84 -0.55 0.18 0.00 -0.71 -1.26 -0.93 117.98 111.87 1wf0 s PHE 44 Ca 0.49 1.03 -0.00 0.00 -1.04 0.00 0.00 56.93 57.41 1wf0 s PHE 44 Cb -0.28 0.30 -0.04 0.00 -1.21 0.00 0.00 43.02 41.79 1wf0 s PHE 44 CO 0.60 -0.50 0.08 0.00 -1.34 0.00 0.00 175.22 174.06 1wf0 s ALA 45 N -0.93 1.18 -0.20 1.99 0.00 -1.19 -4.81 121.76 117.80 1wf0 s ALA 45 Ca -0.09 -1.64 -0.03 0.00 0.00 0.00 0.00 51.96 50.19 1wf0 s ALA 45 Cb -0.02 1.06 -0.01 0.00 0.00 0.00 0.00 23.12 24.14 1wf0 s ALA 45 CO 0.07 -0.50 -0.05 0.12 0.00 0.00 0.00 175.76 175.40 1wf0 s PHE 46 N -4.00 2.95 -0.02 0.00 5.36 -0.55 -1.75 117.98 119.98 1wf0 s PHE 46 Ca 0.32 -0.74 0.06 0.00 -0.96 0.00 0.00 56.93 55.60 1wf0 s PHE 46 Cb 0.07 -2.05 -0.03 0.00 -0.34 0.00 0.00 43.02 40.68 1wf0 s PHE 46 CO 0.08 -0.39 -0.19 0.08 -1.46 0.00 0.00 175.22 173.34 1wf0 s VAL 47 N 1.10 2.67 0.03 3.12 1.01 -0.74 -1.12 120.40 126.47 1wf0 s VAL 47 Ca 0.01 -0.94 0.08 0.00 0.00 0.00 0.00 61.98 61.13 1wf0 s VAL 47 Cb -0.15 -2.03 -0.03 0.00 0.00 0.00 0.00 36.38 34.18 1wf0 s VAL 47 CO -0.00 0.54 -0.23 -0.89 0.00 0.00 0.00 175.10 174.52 1wf0 s THR 48 N -0.73 2.41 0.04 3.92 2.01 0.07 -1.65 115.64 121.71 1wf0 s THR 48 Ca 0.12 -1.23 0.07 0.00 0.31 0.00 0.00 61.69 60.96 1wf0 s THR 48 Cb -0.10 -1.95 -0.02 0.00 0.01 0.00 0.00 72.50 70.43 1wf0 s THR 48 CO 0.01 0.41 -0.20 -0.36 -0.69 0.00 0.00 174.62 173.79 1wf0 s PHE 49 N -0.81 1.76 0.42 4.92 0.08 -0.79 -1.98 117.98 121.58 1wf0 s PHE 49 Ca 0.12 -0.37 0.33 0.00 0.12 0.00 0.00 56.93 57.14 1wf0 s PHE 49 Cb -0.10 -1.06 1.81 0.00 -0.57 0.00 0.00 43.02 43.10 1wf0 s PHE 49 CO 0.02 0.07 2.01 0.00 -0.10 0.00 0.00 175.22 177.23 1wf0 h ALA 50 N 4.97 1.10 -4.04 5.36 0.00 -1.65 -3.41 119.26 121.59 1wf0 h ALA 50 Ca -0.42 0.00 -0.42 0.00 0.00 0.00 0.00 54.91 54.08 1wf0 h ALA 50 Cb 1.16 0.00 -0.29 0.00 0.00 0.00 0.00 17.79 18.66 1wf0 h ALA 50 CO 0.44 -0.10 -0.79 0.34 0.00 0.00 0.00 179.25 179.15 1wf0 s ASP 51 N -4.57 1.21 0.39 0.00 2.15 -1.26 -5.03 116.67 109.56 1wf0 s ASP 51 Ca -0.04 -0.19 0.20 0.00 0.43 0.00 0.00 52.55 52.95 1wf0 s ASP 51 Cb 0.10 -0.16 0.73 0.00 -0.30 0.00 0.00 42.92 43.29 1wf0 s ASP 51 CO 0.30 0.12 1.76 -2.24 -0.17 0.00 0.00 175.17 174.94 1wf0 h ASP 52 N 5.96 0.00 -0.11 -0.34 2.03 -1.86 -2.99 116.42 119.11 1wf0 h ASP 52 Ca -0.32 0.00 -0.10 0.00 -0.73 0.00 0.00 57.03 55.88 1wf0 h ASP 52 Cb 1.17 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 39.66 1wf0 h ASP 52 CO 0.49 0.34 -0.26 1.56 -1.03 0.00 0.00 179.24 180.35 1wf0 h GLN 53 N 0.00 0.56 -0.19 4.15 1.08 -1.91 -1.71 115.11 117.09 1wf0 h GLN 53 Ca -0.00 -0.22 -0.03 0.00 -1.45 0.00 0.00 58.65 56.95 1wf0 h GLN 53 Cb 0.85 -0.03 -0.01 0.00 -0.05 0.00 0.00 27.48 28.25 1wf0 h GLN 53 CO 0.04 0.77 -0.00 0.82 -0.95 0.00 0.00 178.83 179.51 1wf0 h ILE 54 N 0.49 1.26 -0.31 2.54 2.04 -1.93 0.22 117.51 121.81 1wf0 h ILE 54 Ca 0.07 -0.87 -0.03 0.00 1.00 0.00 0.00 64.86 65.03 1wf0 h ILE 54 Cb 0.70 1.46 -0.01 0.00 -0.74 0.00 0.00 36.82 38.23 1wf0 h ILE 54 CO 0.05 0.26 0.10 0.00 0.00 0.00 0.00 178.15 178.56 1wf0 h ALA 55 N 0.78 0.41 0.52 1.87 0.00 -1.54 -2.41 119.26 118.89 1wf0 h ALA 55 Ca 0.05 -0.16 -0.03 0.00 0.00 0.00 0.00 54.91 54.78 1wf0 h ALA 55 Cb 0.39 -0.12 0.01 0.00 0.00 0.00 0.00 17.79 18.07 1wf0 h ALA 55 CO 0.01 0.05 -0.25 1.96 0.00 0.00 0.00 179.25 181.02 1wf0 h GLN 56 N 0.35 -0.68 -1.23 0.00 1.08 -1.30 -2.56 115.11 110.77 1wf0 h GLN 56 Ca 0.10 0.05 0.36 0.00 -1.45 0.00 0.00 58.65 57.70 1wf0 h GLN 56 Cb 0.25 0.15 -0.05 0.00 -0.05 0.00 0.00 27.48 27.79 1wf0 h GLN 56 CO -0.00 -0.38 0.92 0.77 -0.95 0.00 0.00 178.83 179.19 1wf0 h SER 57 N -1.06 0.00 -0.05 1.46 0.02 -0.61 0.40 113.55 113.71 1wf0 h SER 57 Ca -0.07 0.00 -0.15 0.00 -0.84 0.00 0.00 61.79 60.73 1wf0 h SER 57 Cb 0.61 0.00 0.01 0.00 0.14 0.00 0.00 62.40 63.16 1wf0 h SER 57 CO 0.12 0.00 -0.55 -0.07 -1.14 0.00 0.00 176.83 175.18 1wf0 h LEU 58 N 0.00 0.58 -9.03 5.07 3.38 -1.28 -3.44 115.31 110.58 1wf0 h LEU 58 Ca 0.59 -0.70 -0.72 0.00 0.09 0.00 0.00 57.88 57.14 1wf0 h LEU 58 Cb 2.42 -0.17 0.08 0.00 0.09 0.00 0.00 40.66 43.08 1wf0 h LEU 58 CO -0.01 1.19 -0.21 0.00 0.09 0.00 0.00 178.44 179.51 1wf0 n GLY 60 N 1.78 3.08 3.72 0.00 0.00 -0.46 -4.99 105.19 108.32 1wf0 n GLY 60 Ca 0.19 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.79 1wf0 n GLY 60 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1wf0 s GLU 61 N -0.34 4.55 -0.42 1.61 0.41 0.84 -4.92 118.70 120.44 1wf0 s GLU 61 Ca 0.00 1.56 -0.18 0.00 -0.41 0.00 0.00 54.97 55.94 1wf0 s GLU 61 Cb 0.00 -3.39 0.02 0.00 -1.78 0.00 0.00 34.13 28.98 1wf0 s GLU 61 CO 0.00 -0.06 0.51 -0.51 -0.49 0.00 0.00 175.26 174.71 1wf0 s ASP 62 N 0.75 6.25 0.10 -0.19 1.11 -1.26 -3.83 116.67 119.59 1wf0 s ASP 62 Ca 0.53 -0.48 0.05 0.00 0.18 0.00 0.00 52.55 52.83 1wf0 s ASP 62 Cb -0.25 -2.26 -0.04 0.00 1.07 0.00 0.00 42.92 41.44 1wf0 s ASP 62 CO 0.29 -0.63 0.00 -0.76 1.18 0.00 0.00 175.17 175.26 1wf0 s LEU 63 N 2.39 3.46 -0.16 1.23 1.43 -1.16 -4.96 118.68 120.91 1wf0 s LEU 63 Ca 0.16 -0.19 -0.02 0.00 -1.03 0.00 0.00 54.13 53.05 1wf0 s LEU 63 Cb -0.16 -2.18 -0.02 0.00 0.03 0.00 0.00 46.19 43.86 1wf0 s LEU 63 CO 0.15 0.17 -0.08 -0.63 0.23 0.00 0.00 176.35 176.19 1wf0 s ILE 64 N -1.35 3.41 -0.33 -0.59 -1.09 -1.26 -0.92 121.20 119.07 1wf0 s ILE 64 Ca 0.26 -0.51 0.01 0.00 -2.23 0.00 0.00 60.65 58.18 1wf0 s ILE 64 Cb -0.11 -2.49 0.10 0.00 -1.58 0.00 0.00 42.46 38.38 1wf0 s ILE 64 CO 0.18 0.49 0.08 -0.63 -1.23 0.00 0.00 174.94 173.83 1wf0 s ILE 65 N 0.68 1.46 0.00 2.92 1.01 -0.34 -4.71 121.20 122.22 1wf0 s ILE 65 Ca -0.04 -1.82 0.00 0.00 0.00 0.00 0.00 60.65 58.79 1wf0 s ILE 65 Cb -0.15 -2.09 0.00 0.00 0.01 0.00 0.00 42.46 40.23 1wf0 s ILE 65 CO 0.02 -0.65 0.00 0.29 0.00 0.00 0.00 174.94 174.60 1wf0 n LYS 66 N 4.56 0.00 0.00 2.79 5.02 -1.26 -3.59 118.16 125.68 1wf0 n LYS 66 Ca 0.01 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.30 1wf0 n LYS 66 Cb 0.42 -2.63 0.00 0.00 -0.02 0.00 0.00 35.03 32.79 1wf0 n LYS 66 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1wf0 n GLY 67 N -2.68 2.16 3.80 0.72 0.00 -1.26 -5.09 105.19 102.83 1wf0 n GLY 67 Ca 0.00 -0.73 -0.35 0.00 0.00 0.00 0.00 46.02 44.94 1wf0 n GLY 67 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 1wf0 s ILE 68 N -0.42 3.96 -0.24 -0.61 -5.25 -1.24 -4.98 121.20 112.42 1wf0 s ILE 68 Ca 0.00 1.36 -0.10 0.00 -0.99 0.00 0.00 60.65 60.92 1wf0 s ILE 68 Cb 0.00 -3.64 -0.05 0.00 2.95 0.00 0.00 42.46 41.72 1wf0 s ILE 68 CO 0.00 -0.12 0.16 -0.55 -1.79 0.00 0.00 174.94 172.63 1wf0 s SER 69 N -1.83 6.04 0.04 4.36 0.15 -1.26 -1.19 113.70 120.00 1wf0 s SER 69 Ca 0.61 0.08 0.02 0.00 0.70 0.00 0.00 55.95 57.36 1wf0 s SER 69 Cb -0.17 -2.09 -0.04 0.00 -1.71 0.00 0.00 66.02 62.01 1wf0 s SER 69 CO 0.21 0.05 0.02 0.68 1.20 0.00 0.00 173.24 175.41 1wf0 s VAL 70 N 1.12 4.22 -0.27 4.45 -7.23 -0.10 -4.87 120.40 117.73 1wf0 s VAL 70 Ca 0.07 -0.72 -0.06 0.00 -1.81 0.00 0.00 61.98 59.46 1wf0 s VAL 70 Cb -0.14 -2.95 0.00 0.00 0.56 0.00 0.00 36.38 33.86 1wf0 s VAL 70 CO 0.05 0.26 0.05 -2.28 -0.31 0.00 0.00 175.10 172.87 1wf0 s HIS 71 N -1.20 3.10 -0.00 2.82 5.65 -1.26 -2.96 115.29 121.43 1wf0 s HIS 71 Ca 0.23 -0.93 -0.27 0.00 0.25 0.00 0.00 55.06 54.34 1wf0 s HIS 71 Cb -0.12 -2.21 -0.04 0.00 -1.18 0.00 0.00 32.58 29.03 1wf0 s HIS 71 CO 0.15 -0.55 0.84 0.42 -0.65 0.00 0.00 174.74 174.95 1wf0 s ILE 72 N 1.50 4.87 0.14 0.89 -1.09 -1.25 -3.60 121.20 122.66 1wf0 s ILE 72 Ca 0.03 1.77 -0.08 0.00 -2.23 0.00 0.00 60.65 60.15 1wf0 s ILE 72 Cb -0.16 -4.19 -0.01 0.00 -1.58 0.00 0.00 42.46 36.52 1wf0 s ILE 72 CO 0.01 0.24 0.23 -0.44 -1.23 0.00 0.00 174.94 173.75 1wf0 s SER 73 N 0.65 0.11 -0.24 3.58 0.01 -1.18 -1.36 113.70 115.26 1wf0 s SER 73 Ca 0.44 -0.88 0.01 0.00 1.31 0.00 0.00 55.95 56.83 1wf0 s SER 73 Cb -0.20 0.39 0.06 0.00 0.21 0.00 0.00 66.02 66.48 1wf0 s SER 73 CO 0.24 -0.83 -0.06 0.54 0.41 0.00 0.00 173.24 173.54 1wf0 s ASN 74 N -2.96 3.99 0.08 2.44 4.22 -1.26 -0.13 114.94 121.32 1wf0 s ASN 74 Ca 0.16 -1.24 0.02 0.00 -2.14 0.00 0.00 52.86 49.65 1wf0 s ASN 74 Cb 0.04 -1.26 -0.04 0.00 1.28 0.00 0.00 41.25 41.28 1wf0 s ASN 74 CO -0.02 -0.23 -0.07 0.00 -2.04 0.00 0.00 177.10 174.74 1wf0 s ALA 75 N 1.33 0.84 -0.34 3.54 0.00 -1.26 -5.02 121.76 120.85 1wf0 s ALA 75 Ca -0.06 -1.15 -0.01 0.00 0.00 0.00 0.00 51.96 50.74 1wf0 s ALA 75 Cb -0.19 0.12 0.13 0.00 0.00 0.00 0.00 23.12 23.18 1wf0 s ALA 75 CO -0.06 -0.16 0.19 -1.21 0.00 0.00 0.00 175.76 174.52 1wf0 s GLU 76 N -3.05 0.51 0.33 0.00 2.02 -1.26 -4.91 118.70 112.33 1wf0 s GLU 76 Ca 0.04 -1.19 -0.28 0.00 0.02 0.00 0.00 54.97 53.56 1wf0 s GLU 76 Cb -0.00 -1.33 -0.10 0.00 0.10 0.00 0.00 34.13 32.81 1wf0 s GLU 76 CO -0.03 -1.16 1.22 -1.25 0.02 0.00 0.00 175.26 174.06 1wf0 s PRO 77 N 1.27 4.39 -0.32 0.39 0.04 -1.26 -4.97 135.00 134.54 1wf0 s PRO 77 Ca 0.16 2.03 -0.29 0.00 0.04 0.00 0.00 61.00 62.94 1wf0 s PRO 77 Cb -0.22 -3.04 0.00 0.00 0.04 0.00 0.00 34.50 31.28 1wf0 s PRO 77 CO -0.07 -0.09 1.33 0.15 0.04 0.00 0.00 177.00 178.36 1wf0 s LYS 78 N -1.77 3.85 -0.55 4.56 -0.14 -1.26 -4.97 119.74 119.46 1wf0 s LYS 78 Ca 0.49 1.20 -0.28 0.00 -1.36 0.00 0.00 55.97 56.01 1wf0 s LYS 78 Cb -0.36 -3.91 0.03 0.00 -1.68 0.00 0.00 37.83 31.91 1wf0 s LYS 78 CO 0.47 -1.21 1.23 -3.38 -0.76 0.00 0.00 175.35 171.70 1wf0 s HIS 79 N 4.59 2.57 -0.74 3.18 -3.43 -1.26 -4.89 115.29 115.31 1wf0 s HIS 79 Ca 0.58 0.48 -0.02 0.00 -0.80 0.00 0.00 55.06 55.30 1wf0 s HIS 79 Cb -0.16 -4.48 0.40 0.00 -1.43 0.00 0.00 32.58 26.91 1wf0 s HIS 79 CO 0.25 -1.63 2.04 -1.71 -2.00 0.00 0.00 174.74 171.70 1wf0 n ASN 80 N 8.56 7.61 -4.42 7.38 2.85 -1.26 -5.00 115.26 130.98 1wf0 n ASN 80 Ca 0.10 -3.80 -0.61 0.00 -0.11 0.00 0.00 54.58 50.17 1wf0 n ASN 80 Cb 0.49 -1.02 -0.11 0.00 1.24 0.00 0.00 39.78 40.38 1wf0 n ASN 80 CO 0.00 0.00 0.00 -0.24 -2.11 0.00 0.00 177.26 174.91 1wf0 n SER 81 N -0.72 1.13 -0.28 1.20 2.88 -1.26 -4.76 113.62 111.81 1wf0 n SER 81 Ca 0.59 0.79 0.01 0.00 -1.33 0.00 0.00 58.87 58.92 1wf0 n SER 81 Cb 0.47 -0.95 0.05 0.00 -0.75 0.00 0.00 64.21 63.03 1wf0 n SER 81 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 1wf0 n ASN 82 N 6.86 -0.42 -3.98 -3.46 5.15 -1.26 -4.37 115.26 113.78 1wf0 n ASN 82 Ca 0.46 1.30 -0.15 0.00 -0.60 0.00 0.00 54.58 55.59 1wf0 n ASN 82 Cb -0.00 -0.33 -0.14 0.00 -0.53 0.00 0.00 39.78 38.78 1wf0 n ASN 82 CO 0.00 0.00 0.00 -0.55 1.40 0.00 0.00 177.26 178.11 1wf0 s SER 83 N -5.25 0.69 1.34 1.20 0.15 -1.26 -5.15 113.70 105.42 1wf0 s SER 83 Ca -0.11 -0.20 -0.21 0.00 0.70 0.00 0.00 55.95 56.14 1wf0 s SER 83 Cb 0.17 -0.05 0.32 0.00 -1.71 0.00 0.00 66.02 64.75 1wf0 s SER 83 CO 0.55 0.01 0.76 0.61 1.20 0.00 0.00 173.24 176.37 1wf0 n GLY 84 N 2.62 -3.38 3.74 9.45 0.00 -1.26 -4.98 105.19 111.38 1wf0 n GLY 84 Ca -0.15 -1.44 -0.30 0.00 0.00 0.00 0.00 46.02 44.13 1wf0 n GLY 84 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1wf0 s PRO 85 N -4.61 1.64 0.21 1.61 0.04 -1.26 -5.00 135.00 127.63 1wf0 s PRO 85 Ca 0.61 0.95 -0.30 0.00 0.04 0.00 0.00 61.00 62.29 1wf0 s PRO 85 Cb -0.12 -1.84 -0.08 0.00 0.04 0.00 0.00 34.50 32.49 1wf0 s PRO 85 CO 0.53 -2.01 1.05 -1.54 0.04 0.00 0.00 177.00 175.07 1wf0 s SER 86 N -3.42 7.37 0.00 6.66 1.04 -1.26 -5.05 113.70 119.04 1wf0 s SER 86 Ca 0.63 2.08 0.00 0.00 0.48 0.00 0.00 55.95 59.13 1wf0 s SER 86 Cb -0.18 -2.61 -0.00 0.00 0.10 0.00 0.00 66.02 63.33 1wf0 s SER 86 CO 0.57 -0.11 -0.01 -0.55 0.98 0.00 0.00 173.24 174.12 1wf0 s SER 87 N -0.52 0.16 0.00 7.02 0.15 -1.26 -5.34 113.70 113.91 1wf0 s SER 87 Ca 0.46 -0.05 0.00 0.00 0.70 0.00 0.00 55.95 57.07 1wf0 s SER 87 Cb -0.29 -0.01 0.00 0.00 -1.71 0.00 0.00 66.02 64.01 1wf0 s SER 87 CO 0.35 0.00 0.24 0.61 1.20 0.00 0.00 173.24 175.65