#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wf0 s SER 2 N 0.00 -0.11 -0.30 1.61 0.15 -1.26 -5.13 113.70 108.66 1wf0 s SER 2 Ca 0.00 0.23 -0.19 0.00 0.70 0.00 0.00 55.95 56.69 1wf0 s SER 2 Cb 0.00 0.21 0.19 0.00 -1.71 0.00 0.00 66.02 64.71 1wf0 s SER 2 CO 0.00 -0.06 1.29 -0.44 1.20 0.00 0.00 173.24 175.23 1wf0 s SER 3 N 0.30 -0.04 0.00 5.45 0.01 -1.26 -5.04 113.70 113.12 1wf0 s SER 3 Ca -0.02 0.05 0.00 0.00 1.31 0.00 0.00 55.95 57.29 1wf0 s SER 3 Cb -0.03 1.04 0.00 0.00 0.21 0.00 0.00 66.02 67.24 1wf0 s SER 3 CO -0.01 -0.01 0.00 0.61 0.41 0.00 0.00 173.24 174.24 1wf0 n GLY 4 N 4.82 0.89 3.54 3.44 0.00 -1.26 -5.10 105.19 111.52 1wf0 n GLY 4 Ca -0.07 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.58 1wf0 n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1wf0 n SER 5 N 0.00 -0.26 -1.93 1.61 2.88 -1.26 -4.71 113.62 109.95 1wf0 n SER 5 Ca 0.00 0.68 -0.19 0.00 -1.33 0.00 0.00 58.87 58.02 1wf0 n SER 5 Cb 0.00 -1.30 0.10 0.00 -0.75 0.00 0.00 64.21 62.25 1wf0 n SER 5 CO 0.00 0.00 0.00 -1.54 -1.23 0.00 0.00 175.04 172.27 1wf0 n SER 6 N -0.70 4.87 -4.04 -3.46 3.41 -1.26 -4.82 113.62 107.61 1wf0 n SER 6 Ca 0.12 -3.21 -0.27 0.00 -0.26 0.00 0.00 58.87 55.25 1wf0 n SER 6 Cb 0.49 -0.85 -0.17 0.00 -0.26 0.00 0.00 64.21 63.42 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 -0.61 0.96 0.09 5.00 0.00 -1.26 -1.13 107.32 110.37 1wf0 s GLY 7 Ca 0.41 -0.63 0.07 0.00 0.00 0.00 0.00 44.72 44.57 1wf0 s GLY 7 CO 0.04 0.21 -0.18 -1.34 0.00 0.00 0.00 173.10 171.84 1wf0 s VAL 8 N 0.91 1.48 -0.11 1.40 -7.23 -1.06 -4.40 120.40 111.39 1wf0 s VAL 8 Ca -0.09 -1.47 -0.15 0.00 -1.81 0.00 0.00 61.98 58.46 1wf0 s VAL 8 Cb -0.15 -1.38 -0.05 0.00 0.56 0.00 0.00 36.38 35.36 1wf0 s VAL 8 CO 0.00 -0.14 0.37 -0.36 -0.31 0.00 0.00 175.10 174.66 1wf0 s PHE 9 N -1.27 3.55 -0.97 2.82 0.08 -0.08 -2.45 117.98 119.67 1wf0 s PHE 9 Ca 0.04 0.78 -0.04 0.00 0.12 0.00 0.00 56.93 57.82 1wf0 s PHE 9 Cb -0.10 -2.37 0.24 0.00 -0.57 0.00 0.00 43.02 40.22 1wf0 s PHE 9 CO 0.04 0.34 0.89 0.08 -0.10 0.00 0.00 175.22 176.46 1wf0 s VAL 10 N 0.06 4.91 0.80 -0.44 1.01 0.10 -2.12 120.40 124.72 1wf0 s VAL 10 Ca 0.21 -3.71 -0.14 0.00 0.00 0.00 0.00 61.98 58.34 1wf0 s VAL 10 Cb -0.14 -4.01 0.19 0.00 0.00 0.00 0.00 36.38 32.42 1wf0 s VAL 10 CO 0.08 -1.12 0.87 0.61 0.00 0.00 0.00 175.10 175.54 1wf0 n GLY 11 N 2.46 -2.07 2.42 4.51 0.00 -1.14 -2.93 105.19 108.44 1wf0 n GLY 11 Ca 0.22 -1.59 -0.19 0.00 0.00 0.00 0.00 46.02 44.46 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 -3.49 -1.73 -1.57 1.61 1.74 0.48 -3.29 116.66 110.41 1wf0 n ARG 12 Ca 0.11 0.96 -0.05 0.00 -0.77 0.00 0.00 57.85 58.11 1wf0 n ARG 12 Cb 0.42 -5.56 0.02 0.00 -1.02 0.00 0.00 32.46 26.31 1wf0 n ARG 12 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1wf0 s THR 14 N 0.00 0.80 0.07 0.00 -4.23 -1.26 -4.38 115.64 106.64 1wf0 s THR 14 Ca 0.14 -1.84 -0.19 0.00 -1.18 0.00 0.00 61.69 58.63 1wf0 s THR 14 Cb -0.01 -1.57 -0.11 0.00 1.34 0.00 0.00 72.50 72.15 1wf0 s THR 14 CO 0.09 -0.76 1.43 1.23 -0.54 0.00 0.00 174.62 176.07 1wf0 h GLY 15 N 3.16 0.50 -0.89 3.99 0.00 -1.99 -3.22 103.07 104.61 1wf0 h GLY 15 Ca -0.36 -0.45 0.17 0.00 0.00 0.00 0.00 47.33 46.69 1wf0 h GLY 15 CO 0.61 0.41 -0.26 1.34 0.00 0.00 0.00 176.54 178.63 1wf0 n ASP 16 N -4.53 -0.40 -4.50 0.19 2.03 -1.26 -4.47 116.55 103.61 1wf0 n ASP 16 Ca -0.05 1.54 -0.40 0.00 0.52 0.00 0.00 54.79 56.41 1wf0 n ASP 16 Cb 0.34 -0.43 0.03 0.00 -0.72 0.00 0.00 41.12 40.33 1wf0 n ASP 16 CO 0.00 0.00 0.00 0.23 -1.92 0.00 0.00 177.20 175.51 1wf0 n MET 17 N -5.41 0.69 -4.37 -0.67 2.81 -1.22 -5.00 117.12 103.96 1wf0 n MET 17 Ca 0.13 0.26 -0.27 0.00 -1.81 0.00 0.00 57.70 56.01 1wf0 n MET 17 Cb 0.42 -1.74 -0.12 0.00 -0.71 0.00 0.00 33.22 31.06 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 -1.56 2.14 0.41 2.03 -4.23 -1.26 -5.01 115.64 108.16 1wf0 s THR 18 Ca 0.67 -1.80 0.25 0.00 -1.18 0.00 0.00 61.69 59.63 1wf0 s THR 18 Cb -0.50 -1.93 0.44 0.00 1.34 0.00 0.00 72.50 71.84 1wf0 s THR 18 CO 0.55 -0.03 1.65 -0.33 -0.54 0.00 0.00 174.62 175.93 1wf0 h GLU 19 N 3.69 0.16 0.38 3.99 5.08 -1.94 0.21 114.58 126.15 1wf0 h GLU 19 Ca -0.48 -0.01 -0.02 0.00 -1.00 0.00 0.00 59.36 57.85 1wf0 h GLU 19 Cb 1.18 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.40 1wf0 h GLU 19 CO 0.42 0.11 -0.18 0.22 -1.00 0.00 0.00 179.01 178.58 1wf0 h ASP 20 N 0.17 -0.43 -0.07 1.42 1.82 -1.95 0.29 116.42 117.68 1wf0 h ASP 20 Ca 0.77 0.01 0.02 0.00 -0.39 0.00 0.00 57.03 57.44 1wf0 h ASP 20 Cb 2.23 0.11 -0.04 0.00 0.68 0.00 0.00 39.33 42.31 1wf0 h ASP 20 CO -0.44 -0.30 -0.38 -0.33 -1.61 0.00 0.00 179.24 176.17 1wf0 h GLU 21 N -0.52 -0.42 -0.75 0.28 4.39 -0.98 0.51 114.58 117.09 1wf0 h GLU 21 Ca -0.05 0.03 0.05 0.00 0.34 0.00 0.00 59.36 59.72 1wf0 h GLU 21 Cb 0.39 0.09 -0.05 0.00 -0.10 0.00 0.00 28.75 29.09 1wf0 h GLU 21 CO 0.09 -0.28 0.46 -0.07 -1.16 0.00 0.00 179.01 178.05 1wf0 h LEU 22 N -0.43 0.73 -1.86 1.33 3.38 -1.51 0.46 115.31 117.40 1wf0 h LEU 22 Ca 0.02 0.01 -0.01 0.00 0.09 0.00 0.00 57.88 58.00 1wf0 h LEU 22 Cb 0.49 -0.14 -0.00 0.00 0.09 0.00 0.00 40.66 41.10 1wf0 h LEU 22 CO -0.29 0.48 0.03 -0.09 0.09 0.00 0.00 178.44 178.66 1wf0 h ARG 23 N 0.87 0.11 0.00 1.13 2.43 0.36 0.16 114.38 119.44 1wf0 h ARG 23 Ca 0.32 -0.01 -0.07 0.00 -0.81 0.00 0.00 59.98 59.41 1wf0 h ARG 23 Cb 0.11 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.62 1wf0 h ARG 23 CO -0.15 0.10 -1.17 0.39 -1.51 0.00 0.00 179.97 177.63 1wf0 n GLU 24 N -4.50 0.61 0.10 0.20 4.71 0.17 -3.13 120.64 118.80 1wf0 n GLU 24 Ca -0.02 0.16 -0.03 0.00 -0.01 0.00 0.00 57.16 57.26 1wf0 n GLU 24 Cb 0.11 -1.82 -0.05 0.00 -1.01 0.00 0.00 31.44 28.67 1wf0 n GLU 24 CO 0.00 0.00 0.00 0.35 0.09 0.00 0.00 177.13 177.57 1wf0 h PHE 25 N 0.00 0.00 -0.01 -0.32 3.57 0.85 -3.21 116.94 117.82 1wf0 h PHE 25 Ca -0.06 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.44 1wf0 h PHE 25 Cb 1.23 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.97 1wf0 h PHE 25 CO 0.00 0.78 -0.40 1.19 -2.23 0.00 0.00 178.31 177.65 1wf0 n PHE 26 N -3.31 0.00 0.24 0.41 3.72 -0.05 -4.12 117.46 114.36 1wf0 n PHE 26 Ca 0.01 0.00 0.09 0.00 -0.05 0.00 0.00 57.45 57.50 1wf0 n PHE 26 Cb 0.85 -0.07 0.62 0.00 -0.94 0.00 0.00 39.48 39.95 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 1.67 0.00 0.56 4.37 4.64 -1.54 -2.22 113.55 121.03 1wf0 h SER 27 Ca 0.00 0.00 -0.24 0.00 -0.47 0.00 0.00 61.79 61.08 1wf0 h SER 27 Cb 0.62 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.71 1wf0 h SER 27 CO 0.00 0.15 -1.09 0.06 -0.87 0.00 0.00 176.83 175.09 1wf0 h GLN 28 N 0.00 0.28 0.12 4.77 3.07 -1.76 -3.33 115.11 118.26 1wf0 h GLN 28 Ca -0.00 -0.39 -0.01 0.00 0.09 0.00 0.00 58.65 58.34 1wf0 h GLN 28 Cb 0.32 0.13 0.00 0.00 0.08 0.00 0.00 27.48 28.02 1wf0 h GLN 28 CO 0.02 1.13 -0.06 1.88 0.09 0.00 0.00 178.83 181.89 1wf0 h TYR 29 N 0.12 -0.16 -2.25 0.06 -1.99 -1.65 -3.49 116.97 107.61 1wf0 h TYR 29 Ca -0.10 -0.00 0.02 0.00 2.00 0.00 0.00 58.73 60.65 1wf0 h TYR 29 Cb 1.77 0.05 -0.00 0.00 2.00 0.00 0.00 36.73 40.55 1wf0 h TYR 29 CO 0.05 0.20 0.16 0.41 -0.00 0.00 0.00 178.16 178.99 1wf0 n GLY 30 N -0.15 1.37 3.39 3.88 0.00 -0.90 -5.07 105.19 107.72 1wf0 n GLY 30 Ca -0.09 -1.08 -0.43 0.00 0.00 0.00 0.00 46.02 44.43 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 -1.09 4.67 -4.60 1.61 9.92 -1.26 -4.27 116.55 121.52 1wf0 n ASP 31 Ca -0.03 -2.90 -0.43 0.00 -0.53 0.00 0.00 54.79 50.91 1wf0 n ASP 31 Cb 0.24 -1.73 -0.03 0.00 -0.64 0.00 0.00 41.12 38.97 1wf0 n ASP 31 CO 0.00 0.00 0.00 0.54 0.13 0.00 0.00 177.20 177.87 1wf0 s VAL 32 N 4.12 3.28 0.11 2.53 0.11 -1.26 -1.47 120.40 127.82 1wf0 s VAL 32 Ca 0.53 0.29 -0.33 0.00 -2.93 0.00 0.00 61.98 59.54 1wf0 s VAL 32 Cb 0.06 -3.37 -0.12 0.00 -1.53 0.00 0.00 36.38 31.42 1wf0 s VAL 32 CO 0.04 -0.23 1.56 0.24 -3.33 0.00 0.00 175.10 173.39 1wf0 h MET 33 N 13.61 -0.66 -2.33 1.54 2.86 -1.68 -3.46 114.93 124.83 1wf0 h MET 33 Ca -0.37 0.04 0.18 0.00 -2.06 0.00 0.00 59.70 57.49 1wf0 h MET 33 Cb 1.20 0.15 -0.08 0.00 0.06 0.00 0.00 31.60 32.93 1wf0 h MET 33 CO 1.00 -0.44 0.49 0.34 1.06 0.00 0.00 176.91 179.36 1wf0 s ASP 34 N -4.72 -0.18 -0.06 1.22 -1.08 -1.16 -5.01 116.67 105.67 1wf0 s ASP 34 Ca -0.16 -0.40 -0.01 0.00 -0.52 0.00 0.00 52.55 51.46 1wf0 s ASP 34 Cb 0.07 0.48 0.03 0.00 -1.46 0.00 0.00 42.92 42.04 1wf0 s ASP 34 CO 0.62 -0.89 0.00 -0.69 0.52 0.00 0.00 175.17 174.73 1wf0 s VAL 35 N -3.27 0.34 0.15 1.11 1.01 -1.26 -0.92 120.40 117.56 1wf0 s VAL 35 Ca 0.12 0.12 0.10 0.00 0.00 0.00 0.00 61.98 62.32 1wf0 s VAL 35 Cb -0.01 -0.48 -0.04 0.00 0.00 0.00 0.00 36.38 35.84 1wf0 s VAL 35 CO 0.02 0.24 -0.22 0.12 0.00 0.00 0.00 175.10 175.26 1wf0 s PHE 36 N 1.79 2.39 -0.44 5.22 5.36 -0.66 -4.84 117.98 126.80 1wf0 s PHE 36 Ca 0.02 -0.33 0.01 0.00 -0.96 0.00 0.00 56.93 55.67 1wf0 s PHE 36 Cb -0.13 -1.25 0.12 0.00 -0.34 0.00 0.00 43.02 41.43 1wf0 s PHE 36 CO -0.04 0.41 0.20 0.42 -1.46 0.00 0.00 175.22 174.75 1wf0 s ILE 37 N -1.31 2.83 0.05 3.12 1.01 -1.26 -2.13 121.20 123.52 1wf0 s ILE 37 Ca 0.18 -2.58 -0.31 0.00 0.00 0.00 0.00 60.65 57.94 1wf0 s ILE 37 Cb -0.09 -2.98 -0.07 0.00 0.01 0.00 0.00 42.46 39.33 1wf0 s ILE 37 CO 0.09 -0.71 1.41 -2.16 0.00 0.00 0.00 174.94 173.57 1wf0 s PRO 38 N 0.55 4.30 0.18 2.79 0.04 -1.26 -4.91 135.00 136.69 1wf0 s PRO 38 Ca 0.12 2.03 -0.01 0.00 0.04 0.00 0.00 61.00 63.19 1wf0 s PRO 38 Cb -0.22 -3.45 -0.04 0.00 0.04 0.00 0.00 34.50 30.83 1wf0 s PRO 38 CO -0.05 -0.52 0.37 0.15 0.04 0.00 0.00 177.00 176.99 1wf0 s LYS 39 N 1.88 3.52 0.18 4.56 -0.14 -1.26 -3.42 119.74 125.06 1wf0 s LYS 39 Ca 0.65 -0.35 -0.30 0.00 -1.36 0.00 0.00 55.97 54.61 1wf0 s LYS 39 Cb -0.34 -2.87 -0.08 0.00 -1.68 0.00 0.00 37.83 32.86 1wf0 s LYS 39 CO 0.28 0.43 1.32 -1.25 -0.76 0.00 0.00 175.35 175.38 1wf0 s PRO 40 N -3.19 4.38 -0.38 -1.68 0.04 -1.26 -5.09 135.00 127.83 1wf0 s PRO 40 Ca 0.38 2.04 -0.29 0.00 0.04 0.00 0.00 61.00 63.18 1wf0 s PRO 40 Cb -0.11 -3.21 0.00 0.00 0.04 0.00 0.00 34.50 31.22 1wf0 s PRO 40 CO 0.28 -0.28 1.50 0.12 0.04 0.00 0.00 177.00 178.66 1wf0 s PHE 41 N 0.33 2.27 -0.77 0.56 5.36 -1.22 -4.95 117.98 119.55 1wf0 s PHE 41 Ca 0.58 0.66 0.01 0.00 -0.96 0.00 0.00 56.93 57.23 1wf0 s PHE 41 Cb -0.36 -4.23 0.19 0.00 -0.34 0.00 0.00 43.02 38.28 1wf0 s PHE 41 CO 0.36 -2.24 0.60 1.03 -1.46 0.00 0.00 175.22 173.52 1wf0 s ARG 42 N 5.04 2.81 -1.83 10.12 0.52 -1.26 -4.81 118.95 129.53 1wf0 s ARG 42 Ca 0.66 -3.19 -0.22 0.00 -0.52 0.00 0.00 55.73 52.46 1wf0 s ARG 42 Cb -0.16 -3.69 0.21 0.00 0.52 0.00 0.00 34.95 31.83 1wf0 s ARG 42 CO 0.32 -1.25 0.63 0.00 0.02 0.00 0.00 175.30 175.02 1wf0 n ALA 43 N 2.37 -1.24 -3.50 2.13 0.00 -1.26 -4.84 120.51 114.16 1wf0 n ALA 43 Ca 0.18 -0.16 -0.15 0.00 0.00 0.00 0.00 53.44 53.31 1wf0 n ALA 43 Cb 0.36 -2.73 -0.05 0.00 0.00 0.00 0.00 19.45 17.03 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 -3.29 -0.56 0.16 0.00 -0.71 -1.26 -0.39 117.98 111.93 1wf0 s PHE 44 Ca 0.79 0.79 -0.13 0.00 -1.04 0.00 0.00 56.93 57.34 1wf0 s PHE 44 Cb -0.45 0.46 0.01 0.00 -1.21 0.00 0.00 43.02 41.83 1wf0 s PHE 44 CO 1.00 -0.63 0.37 0.00 -1.34 0.00 0.00 175.22 174.63 1wf0 s ALA 45 N -1.95 -0.51 -0.13 1.99 0.00 -1.15 -4.80 121.76 115.20 1wf0 s ALA 45 Ca -0.06 -0.48 -0.04 0.00 0.00 0.00 0.00 51.96 51.39 1wf0 s ALA 45 Cb -0.00 0.78 -0.03 0.00 0.00 0.00 0.00 23.12 23.87 1wf0 s ALA 45 CO 0.02 -0.68 -0.01 0.12 0.00 0.00 0.00 175.76 175.21 1wf0 s PHE 46 N -3.89 3.11 -0.06 0.00 5.36 -0.90 -0.72 117.98 120.87 1wf0 s PHE 46 Ca 0.10 -0.04 0.02 0.00 -0.96 0.00 0.00 56.93 56.05 1wf0 s PHE 46 Cb 0.02 -1.91 0.02 0.00 -0.34 0.00 0.00 43.02 40.80 1wf0 s PHE 46 CO -0.04 0.19 -0.11 0.08 -1.46 0.00 0.00 175.22 173.88 1wf0 s VAL 47 N -0.12 1.02 -0.06 3.12 1.01 -1.02 -1.65 120.40 122.69 1wf0 s VAL 47 Ca 0.04 -0.40 -0.04 0.00 0.00 0.00 0.00 61.98 61.57 1wf0 s VAL 47 Cb -0.13 -0.95 -0.04 0.00 0.00 0.00 0.00 36.38 35.27 1wf0 s VAL 47 CO 0.02 0.33 0.14 -0.89 0.00 0.00 0.00 175.10 174.70 1wf0 s THR 48 N 0.76 5.33 -0.01 3.92 2.01 -0.10 -2.57 115.64 124.98 1wf0 s THR 48 Ca -0.13 -0.03 0.07 0.00 0.31 0.00 0.00 61.69 61.91 1wf0 s THR 48 Cb -0.15 -3.39 -0.02 0.00 0.01 0.00 0.00 72.50 68.94 1wf0 s THR 48 CO 0.02 0.48 -0.22 -0.36 -0.69 0.00 0.00 174.62 173.85 1wf0 s PHE 49 N -1.15 2.01 -0.88 4.92 0.08 -0.29 -2.01 117.98 120.65 1wf0 s PHE 49 Ca 0.21 -0.38 0.02 0.00 0.12 0.00 0.00 56.93 56.90 1wf0 s PHE 49 Cb -0.12 -1.28 0.13 0.00 -0.57 0.00 0.00 43.02 41.18 1wf0 s PHE 49 CO 0.11 -0.01 1.06 0.00 -0.10 0.00 0.00 175.22 176.28 1wf0 n ALA 50 N 2.43 0.98 -3.08 5.36 0.00 -0.54 -4.50 120.51 121.16 1wf0 n ALA 50 Ca -0.16 0.02 -0.12 0.00 0.00 0.00 0.00 53.44 53.18 1wf0 n ALA 50 Cb 0.52 -1.01 -0.13 0.00 0.00 0.00 0.00 19.45 18.83 1wf0 n ALA 50 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1wf0 s ASP 51 N -3.09 -0.14 0.35 0.00 1.01 -1.26 -5.03 116.67 108.51 1wf0 s ASP 51 Ca -0.00 0.27 0.17 0.00 0.71 0.00 0.00 52.55 53.70 1wf0 s ASP 51 Cb 0.01 0.26 0.58 0.00 1.01 0.00 0.00 42.92 44.78 1wf0 s ASP 51 CO 0.02 -0.06 1.69 -0.78 0.21 0.00 0.00 175.17 176.26 1wf0 h ASP 52 N 6.06 0.00 0.00 0.27 3.58 -1.84 -2.99 116.42 121.50 1wf0 h ASP 52 Ca -0.27 0.00 -0.01 0.00 0.42 0.00 0.00 57.03 57.17 1wf0 h ASP 52 Cb 1.20 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 42.24 1wf0 h ASP 52 CO 0.43 0.43 -0.03 1.56 -2.88 0.00 0.00 179.24 178.75 1wf0 h GLN 53 N 0.00 0.09 0.09 0.28 4.20 -1.93 0.11 115.11 117.94 1wf0 h GLN 53 Ca -0.00 -0.01 -0.18 0.00 0.06 0.00 0.00 58.65 58.52 1wf0 h GLN 53 Cb 0.97 -0.02 0.02 0.00 0.30 0.00 0.00 27.48 28.75 1wf0 h GLN 53 CO 0.06 0.12 -0.74 0.82 -0.67 0.00 0.00 178.83 178.42 1wf0 h ILE 54 N 0.09 1.48 -0.00 2.54 2.04 -1.94 -2.16 117.51 119.55 1wf0 h ILE 54 Ca 0.02 -2.37 -0.08 0.00 1.00 0.00 0.00 64.86 63.43 1wf0 h ILE 54 Cb 0.11 2.98 -0.01 0.00 -0.74 0.00 0.00 36.82 39.16 1wf0 h ILE 54 CO 0.00 0.68 -0.38 0.00 0.00 0.00 0.00 178.15 178.45 1wf0 h ALA 55 N 0.17 1.36 0.10 1.87 0.00 -1.46 -2.15 119.26 119.14 1wf0 h ALA 55 Ca -0.12 -0.35 -0.00 0.00 0.00 0.00 0.00 54.91 54.44 1wf0 h ALA 55 Cb 1.53 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 19.26 1wf0 h ALA 55 CO 0.14 0.48 -0.05 1.96 0.00 0.00 0.00 179.25 181.79 1wf0 h GLN 56 N 0.01 -0.12 -0.98 0.00 4.20 -0.87 -2.96 115.11 114.39 1wf0 h GLN 56 Ca -0.00 0.01 0.15 0.00 0.06 0.00 0.00 58.65 58.87 1wf0 h GLN 56 Cb 0.68 0.03 -0.09 0.00 0.30 0.00 0.00 27.48 28.40 1wf0 h GLN 56 CO 0.05 0.27 0.62 0.77 -0.67 0.00 0.00 178.83 179.86 1wf0 h SER 57 N -0.97 0.80 0.51 1.46 0.02 -1.42 0.24 113.55 114.20 1wf0 h SER 57 Ca -0.01 0.06 -0.06 0.00 -0.84 0.00 0.00 61.79 60.94 1wf0 h SER 57 Cb 0.45 -0.09 -0.01 0.00 0.14 0.00 0.00 62.40 62.89 1wf0 h SER 57 CO 0.02 0.37 -0.27 -0.07 -1.14 0.00 0.00 176.83 175.74 1wf0 h LEU 58 N 0.83 0.00 -9.41 5.07 3.38 -1.48 -3.43 115.31 110.27 1wf0 h LEU 58 Ca 0.52 0.00 -0.53 0.00 0.09 0.00 0.00 57.88 57.96 1wf0 h LEU 58 Cb 0.71 0.00 0.03 0.00 0.09 0.00 0.00 40.66 41.49 1wf0 h LEU 58 CO -0.29 0.27 1.20 0.00 0.09 0.00 0.00 178.44 179.71 1wf0 n GLY 60 N 4.45 0.55 3.76 0.00 0.00 -0.23 -4.98 105.19 108.75 1wf0 n GLY 60 Ca 0.19 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.85 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 -0.85 4.04 -0.34 1.61 2.02 -0.28 -4.94 118.70 119.97 1wf0 s GLU 61 Ca 0.00 -0.10 -0.18 0.00 0.02 0.00 0.00 54.97 54.71 1wf0 s GLU 61 Cb 0.00 -3.37 -0.01 0.00 0.10 0.00 0.00 34.13 30.86 1wf0 s GLU 61 CO 0.00 0.40 0.50 0.34 0.02 0.00 0.00 175.26 176.52 1wf0 s ASP 62 N 0.05 6.32 0.34 -0.19 -1.08 -1.26 -3.38 116.67 117.46 1wf0 s ASP 62 Ca 0.12 0.01 0.08 0.00 -0.52 0.00 0.00 52.55 52.23 1wf0 s ASP 62 Cb -0.12 -2.26 -0.03 0.00 -1.46 0.00 0.00 42.92 39.05 1wf0 s ASP 62 CO 0.01 -0.45 0.25 -0.76 0.52 0.00 0.00 175.17 174.74 1wf0 s LEU 63 N 2.36 3.48 -0.17 -1.34 1.43 -1.07 -4.96 118.68 118.41 1wf0 s LEU 63 Ca 0.18 -0.60 0.01 0.00 -1.03 0.00 0.00 54.13 52.70 1wf0 s LEU 63 Cb -0.16 -2.06 0.02 0.00 0.03 0.00 0.00 46.19 44.03 1wf0 s LEU 63 CO 0.13 -0.35 -0.19 -0.63 0.23 0.00 0.00 176.35 175.53 1wf0 s ILE 64 N -2.35 1.98 -0.20 -0.59 -1.09 -1.26 -0.83 121.20 116.86 1wf0 s ILE 64 Ca 0.40 -0.89 0.01 0.00 -2.23 0.00 0.00 60.65 57.94 1wf0 s ILE 64 Cb -0.05 -1.80 0.05 0.00 -1.58 0.00 0.00 42.46 39.09 1wf0 s ILE 64 CO 0.25 0.53 -0.08 -0.63 -1.23 0.00 0.00 174.94 173.78 1wf0 s ILE 65 N 1.32 1.51 -1.12 2.92 1.01 0.28 -4.70 121.20 122.42 1wf0 s ILE 65 Ca 0.05 -1.01 0.00 0.00 0.00 0.00 0.00 60.65 59.69 1wf0 s ILE 65 Cb -0.13 -1.67 0.00 0.00 0.01 0.00 0.00 42.46 40.67 1wf0 s ILE 65 CO -0.12 0.08 0.00 0.29 0.00 0.00 0.00 174.94 175.18 1wf0 n LYS 66 N 4.71 -0.81 0.00 2.79 5.02 -1.26 -2.53 118.16 126.08 1wf0 n LYS 66 Ca -0.13 0.80 0.00 0.00 -2.02 0.00 0.00 58.31 56.95 1wf0 n LYS 66 Cb 0.46 -4.81 0.00 0.00 -0.02 0.00 0.00 35.03 30.66 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 -1.45 3.04 3.86 0.72 0.00 -1.26 -5.05 105.19 105.05 1wf0 n GLY 67 Ca -0.12 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.59 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 -2.94 4.59 -0.29 -0.61 -5.25 -1.05 -5.02 121.20 110.63 1wf0 s ILE 68 Ca 0.00 0.99 -0.07 0.00 -0.99 0.00 0.00 60.65 60.58 1wf0 s ILE 68 Cb 0.00 -3.78 0.01 0.00 2.95 0.00 0.00 42.46 41.64 1wf0 s ILE 68 CO 0.00 -0.95 0.08 -0.55 -1.79 0.00 0.00 174.94 171.73 1wf0 s SER 69 N -3.72 5.15 0.26 4.36 0.15 -1.26 -0.55 113.70 118.08 1wf0 s SER 69 Ca 0.57 -0.69 0.02 0.00 0.70 0.00 0.00 55.95 56.55 1wf0 s SER 69 Cb -0.11 -1.89 -0.03 0.00 -1.71 0.00 0.00 66.02 62.28 1wf0 s SER 69 CO 0.45 -0.19 0.42 0.68 1.20 0.00 0.00 173.24 175.81 1wf0 s VAL 70 N 1.51 5.20 -0.13 4.45 -7.23 -0.01 -4.88 120.40 119.31 1wf0 s VAL 70 Ca 0.03 -0.65 0.03 0.00 -1.81 0.00 0.00 61.98 59.57 1wf0 s VAL 70 Cb -0.17 -3.82 0.01 0.00 0.56 0.00 0.00 36.38 32.95 1wf0 s VAL 70 CO 0.03 -0.35 -0.22 -2.28 -0.31 0.00 0.00 175.10 171.97 1wf0 s HIS 71 N -2.05 2.66 -0.10 2.82 5.65 -1.21 -2.61 115.29 120.46 1wf0 s HIS 71 Ca 0.37 -1.25 -0.17 0.00 0.25 0.00 0.00 55.06 54.26 1wf0 s HIS 71 Cb -0.10 -1.80 -0.05 0.00 -1.18 0.00 0.00 32.58 29.46 1wf0 s HIS 71 CO 0.31 -0.56 0.45 0.42 -0.65 0.00 0.00 174.74 174.71 1wf0 s ILE 72 N 0.71 5.17 0.18 0.89 -1.09 -1.22 -2.88 121.20 122.97 1wf0 s ILE 72 Ca -0.09 0.89 -0.03 0.00 -2.23 0.00 0.00 60.65 59.19 1wf0 s ILE 72 Cb -0.16 -3.78 -0.03 0.00 -1.58 0.00 0.00 42.46 36.90 1wf0 s ILE 72 CO 0.01 0.37 0.16 -0.55 -1.23 0.00 0.00 174.94 173.69 1wf0 s SER 73 N 0.34 0.16 -0.25 3.58 0.15 -0.90 -1.06 113.70 115.71 1wf0 s SER 73 Ca 0.24 -1.25 0.01 0.00 0.70 0.00 0.00 55.95 55.65 1wf0 s SER 73 Cb -0.15 0.38 0.07 0.00 -1.71 0.00 0.00 66.02 64.61 1wf0 s SER 73 CO 0.10 -0.84 -0.04 0.21 1.20 0.00 0.00 173.24 173.87 1wf0 s ASN 74 N -3.10 3.97 0.05 5.45 3.84 -1.26 -0.90 114.94 122.99 1wf0 s ASN 74 Ca 0.32 -1.30 0.02 0.00 0.21 0.00 0.00 52.86 52.11 1wf0 s ASN 74 Cb 0.06 -1.21 -0.03 0.00 -0.55 0.00 0.00 41.25 39.52 1wf0 s ASN 74 CO 0.08 -0.26 -0.07 0.00 -2.79 0.00 0.00 177.10 174.06 1wf0 s ALA 75 N 1.35 0.66 -0.34 1.71 0.00 -1.26 -5.00 121.76 118.89 1wf0 s ALA 75 Ca -0.04 -0.90 -0.01 0.00 0.00 0.00 0.00 51.96 51.01 1wf0 s ALA 75 Cb -0.19 0.07 0.13 0.00 0.00 0.00 0.00 23.12 23.14 1wf0 s ALA 75 CO -0.07 -0.08 0.19 -1.21 0.00 0.00 0.00 175.76 174.59 1wf0 s GLU 76 N -2.13 0.49 0.88 0.00 2.02 -1.26 -4.84 118.70 113.85 1wf0 s GLU 76 Ca -0.05 -1.17 -0.11 0.00 0.02 0.00 0.00 54.97 53.66 1wf0 s GLU 76 Cb -0.06 -1.29 0.12 0.00 0.10 0.00 0.00 34.13 32.99 1wf0 s GLU 76 CO -0.01 -1.17 1.09 -1.25 0.02 0.00 0.00 175.26 173.94 1wf0 s PRO 77 N 1.27 1.43 0.38 0.39 0.04 -1.26 -4.98 135.00 132.26 1wf0 s PRO 77 Ca 0.16 0.88 -0.27 0.00 0.04 0.00 0.00 61.00 61.82 1wf0 s PRO 77 Cb -0.22 -1.82 -0.09 0.00 0.04 0.00 0.00 34.50 32.41 1wf0 s PRO 77 CO -0.07 -2.14 1.31 -1.59 0.04 0.00 0.00 177.00 174.55 1wf0 s LYS 78 N -4.93 4.12 -0.33 4.56 -2.85 -1.26 -5.01 119.74 114.05 1wf0 s LYS 78 Ca 0.63 2.19 -0.00 0.00 -1.00 0.00 0.00 55.97 57.79 1wf0 s LYS 78 Cb -0.18 -2.88 0.13 0.00 -2.06 0.00 0.00 37.83 32.85 1wf0 s LYS 78 CO 0.57 -0.38 0.26 -1.58 0.10 0.00 0.00 175.35 174.32 1wf0 s HIS 79 N -1.22 0.05 -0.22 1.78 2.46 -1.26 -5.12 115.29 111.76 1wf0 s HIS 79 Ca 0.54 -0.87 -0.33 0.00 0.47 0.00 0.00 55.06 54.87 1wf0 s HIS 79 Cb -0.39 -0.66 0.15 0.00 -0.13 0.00 0.00 32.58 31.56 1wf0 s HIS 79 CO 0.51 -0.89 1.25 -0.80 -2.47 0.00 0.00 174.74 172.33 1wf0 s ASN 80 N 1.74 -0.12 0.31 9.88 -0.87 -1.26 -5.19 114.94 119.42 1wf0 s ASN 80 Ca 0.13 0.05 -0.19 0.00 -1.57 0.00 0.00 52.86 51.29 1wf0 s ASN 80 Cb -0.17 0.11 0.05 0.00 -0.02 0.00 0.00 41.25 41.23 1wf0 s ASN 80 CO -0.18 -0.17 0.83 -0.94 -2.57 0.00 0.00 177.10 174.08 1wf0 s SER 81 N -1.74 -0.07 0.00 -1.22 1.04 -1.26 -5.08 113.70 105.36 1wf0 s SER 81 Ca 0.08 -0.87 0.00 0.00 0.48 0.00 0.00 55.95 55.64 1wf0 s SER 81 Cb -0.01 0.73 0.00 0.00 0.10 0.00 0.00 66.02 66.84 1wf0 s SER 81 CO -0.05 -1.42 0.00 -3.20 0.98 0.00 0.00 173.24 169.55 1wf0 n ASN 82 N -1.07 0.00 -4.77 7.02 5.15 -1.26 -5.14 115.26 115.19 1wf0 n ASN 82 Ca -0.06 0.00 -0.41 0.00 -0.60 0.00 0.00 54.58 53.51 1wf0 n ASN 82 Cb 0.60 0.00 -0.00 0.00 -0.53 0.00 0.00 39.78 39.84 1wf0 n ASN 82 CO 0.00 0.00 0.00 -0.44 1.40 0.00 0.00 177.26 178.22 1wf0 s SER 83 N 0.00 6.39 0.00 1.20 0.01 -1.26 -4.97 113.70 115.07 1wf0 s SER 83 Ca 0.00 2.92 0.00 0.00 1.31 0.00 0.00 55.95 60.18 1wf0 s SER 83 Cb 0.00 -2.66 0.00 0.00 0.21 0.00 0.00 66.02 63.57 1wf0 s SER 83 CO 0.00 -0.82 0.00 0.61 0.41 0.00 0.00 173.24 173.44 1wf0 n GLY 84 N 0.57 3.51 3.77 3.44 0.00 -1.26 -5.15 105.19 110.07 1wf0 n GLY 84 Ca 0.01 -0.43 -0.34 0.00 0.00 0.00 0.00 46.02 45.27 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 -1.68 2.93 -0.43 1.61 0.04 -1.26 -5.02 135.00 131.19 1wf0 s PRO 85 Ca 0.00 1.44 -0.08 0.00 0.04 0.00 0.00 61.00 62.40 1wf0 s PRO 85 Cb 0.00 -1.96 0.09 0.00 0.04 0.00 0.00 34.50 32.67 1wf0 s PRO 85 CO 0.00 -1.15 0.27 0.45 0.04 0.00 0.00 177.00 176.61 1wf0 s SER 86 N -2.39 5.60 -0.21 6.66 0.15 -1.26 -4.92 113.70 117.33 1wf0 s SER 86 Ca 0.68 -1.66 -0.15 0.00 0.70 0.00 0.00 55.95 55.52 1wf0 s SER 86 Cb -0.21 -1.97 -0.08 0.00 -1.71 0.00 0.00 66.02 62.04 1wf0 s SER 86 CO 0.38 -0.57 -0.33 -0.24 1.20 0.00 0.00 173.24 173.67 1wf0 n SER 87 N 4.87 1.88 0.00 5.45 2.88 -1.26 -5.38 113.62 122.06 1wf0 n SER 87 Ca -0.09 0.32 0.00 0.00 -1.33 0.00 0.00 58.87 57.77 1wf0 n SER 87 Cb 0.42 -0.74 0.00 0.00 -0.75 0.00 0.00 64.21 63.14 1wf0 n SER 87 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42