#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wgr s SER 2 N 0.00 -1.23 0.03 1.61 1.04 -1.26 -4.94 113.70 108.95 1wgr s SER 2 Ca 0.00 1.17 -0.30 0.00 0.48 0.00 0.00 55.95 57.31 1wgr s SER 2 Cb 0.00 2.19 -0.17 0.00 0.10 0.00 0.00 66.02 68.14 1wgr s SER 2 CO 0.00 -0.23 1.31 -1.28 0.98 0.00 0.00 173.24 174.02 1wgr h SER 3 N 7.98 -0.78 0.00 7.02 0.87 -1.97 -3.45 113.55 123.22 1wgr h SER 3 Ca -0.20 -0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.35 1wgr h SER 3 Cb 1.13 0.20 0.00 0.00 -0.44 0.00 0.00 62.40 63.29 1wgr h SER 3 CO 0.17 -0.45 0.00 0.61 -0.53 0.00 0.00 176.83 176.63 1wgr n GLY 4 N -0.94 -0.07 3.48 5.77 0.00 -1.26 -5.13 105.19 107.04 1wgr n GLY 4 Ca -0.13 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.74 1wgr n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wgr s SER 5 N -4.97 -0.59 0.53 1.61 0.01 -1.26 -5.13 113.70 103.90 1wgr s SER 5 Ca 0.00 0.89 0.00 0.00 1.31 0.00 0.00 55.95 58.15 1wgr s SER 5 Cb 0.00 0.87 0.00 0.00 0.21 0.00 0.00 66.02 67.10 1wgr s SER 5 CO 0.00 -0.39 0.00 -0.24 0.41 0.00 0.00 173.24 173.02 1wgr n SER 6 N 1.88 -6.74 -3.04 2.44 2.88 -1.26 -4.94 113.62 104.84 1wgr n SER 6 Ca -0.17 1.22 0.00 0.00 -1.33 0.00 0.00 58.87 58.60 1wgr n SER 6 Cb 0.56 -4.23 0.00 0.00 -0.75 0.00 0.00 64.21 59.80 1wgr n SER 6 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wgr n GLY 7 N -4.00 -2.18 3.18 0.46 0.00 -1.26 -4.75 105.19 96.63 1wgr n GLY 7 Ca -0.08 -1.44 -0.11 0.00 0.00 0.00 0.00 46.02 44.39 1wgr n GLY 7 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1wgr s ARG 8 N -1.30 1.11 0.94 1.61 0.52 -1.26 -5.06 118.95 115.51 1wgr s ARG 8 Ca 0.00 -1.56 -0.13 0.00 -0.52 0.00 0.00 55.73 53.51 1wgr s ARG 8 Cb 0.00 0.24 0.16 0.00 0.52 0.00 0.00 34.95 35.87 1wgr s ARG 8 CO 0.00 -0.34 1.15 -1.25 0.02 0.00 0.00 175.30 174.88 1wgr s PRO 9 N -4.12 0.87 -0.24 3.54 0.04 -1.26 -4.89 135.00 128.94 1wgr s PRO 9 Ca 0.34 0.19 -0.00 0.00 0.04 0.00 0.00 61.00 61.56 1wgr s PRO 9 Cb 0.07 -1.82 0.03 0.00 0.04 0.00 0.00 34.50 32.83 1wgr s PRO 9 CO 0.08 -2.36 -0.09 -1.01 0.04 0.00 0.00 177.00 173.67 1wgr s HIS 10 N -3.31 3.08 -0.29 0.56 3.76 0.44 -4.88 115.29 114.64 1wgr s HIS 10 Ca 0.65 -1.74 -0.02 0.00 -0.15 0.00 0.00 55.06 53.81 1wgr s HIS 10 Cb -0.13 -2.02 0.13 0.00 1.11 0.00 0.00 32.58 31.67 1wgr s HIS 10 CO 0.53 -0.77 2.29 1.33 -0.85 0.00 0.00 174.74 177.27 1wgr n VAL 11 N 4.61 2.82 -1.02 -0.90 0.24 -1.24 -0.32 118.33 122.52 1wgr n VAL 11 Ca -0.16 -1.80 -0.40 0.00 -2.04 0.00 0.00 64.34 59.94 1wgr n VAL 11 Cb 0.46 -1.45 -0.06 0.00 -1.47 0.00 0.00 33.84 31.32 1wgr n VAL 11 CO 0.00 0.00 0.00 0.52 -2.14 0.00 0.00 176.83 175.21 1wgr n VAL 12 N 0.73 0.00 -3.21 3.34 0.31 -1.13 -4.05 118.33 114.32 1wgr n VAL 12 Ca 0.32 0.00 -0.41 0.00 -0.01 0.00 0.00 64.34 64.23 1wgr n VAL 12 Cb 0.59 -0.11 -0.07 0.00 -0.91 0.00 0.00 33.84 33.34 1wgr n VAL 12 CO 0.00 0.00 0.00 -0.54 -1.32 0.00 0.00 176.83 174.97 1wgr s LYS 13 N 0.63 3.68 -0.70 5.55 1.02 -1.26 -2.23 119.74 126.44 1wgr s LYS 13 Ca 0.62 -0.06 -0.04 0.00 0.02 0.00 0.00 55.97 56.52 1wgr s LYS 13 Cb -0.87 -3.79 0.18 0.00 -0.52 0.00 0.00 37.83 32.82 1wgr s LYS 13 CO 0.42 -0.64 0.53 0.08 -0.92 0.00 0.00 175.35 174.83 1wgr s VAL 14 N 2.47 4.01 0.52 3.17 1.01 0.70 -3.45 120.40 128.83 1wgr s VAL 14 Ca 0.20 -3.09 -0.22 0.00 0.00 0.00 0.00 61.98 58.87 1wgr s VAL 14 Cb -0.15 -3.57 -0.06 0.00 0.00 0.00 0.00 36.38 32.60 1wgr s VAL 14 CO 0.13 -0.93 1.34 -1.22 0.00 0.00 0.00 175.10 174.42 1wgr n TYR 15 N 3.31 2.26 -4.45 5.22 4.01 0.74 -3.55 117.16 124.70 1wgr n TYR 15 Ca 0.11 0.44 -0.31 0.00 -0.16 0.00 0.00 57.90 57.98 1wgr n TYR 15 Cb 0.38 -2.37 -0.11 0.00 -0.31 0.00 0.00 39.34 36.94 1wgr n TYR 15 CO 0.00 0.00 0.00 -1.12 -0.46 0.00 0.00 176.86 175.28 1wgr s SER 16 N -0.83 4.28 0.33 7.72 0.01 -1.26 -0.99 113.70 122.97 1wgr s SER 16 Ca 0.69 -0.32 0.11 0.00 1.31 0.00 0.00 55.95 57.75 1wgr s SER 16 Cb -0.43 -0.85 1.01 0.00 0.21 0.00 0.00 66.02 65.96 1wgr s SER 16 CO 0.51 0.24 1.62 -0.33 0.41 0.00 0.00 173.24 175.69 1wgr h GLU 17 N 4.23 0.15 -0.75 12.44 5.08 -1.96 1.44 114.58 135.22 1wgr h GLU 17 Ca -0.48 -0.01 0.07 0.00 -1.00 0.00 0.00 59.36 57.94 1wgr h GLU 17 Cb 1.16 -0.03 -0.06 0.00 0.50 0.00 0.00 28.75 30.32 1wgr h GLU 17 CO 0.51 0.10 0.43 -0.44 -1.00 0.00 0.00 179.01 178.61 1wgr h ASP 18 N 0.16 0.64 0.00 1.42 5.19 -1.95 -3.46 116.42 118.42 1wgr h ASP 18 Ca 0.70 0.03 0.00 0.00 -0.62 0.00 0.00 57.03 57.14 1wgr h ASP 18 Cb 1.61 -0.09 0.00 0.00 0.18 0.00 0.00 39.33 41.03 1wgr h ASP 18 CO -0.72 0.40 0.00 0.61 -3.12 0.00 0.00 179.24 176.41 1wgr n GLY 19 N -1.31 1.26 0.21 2.75 0.00 0.49 -5.00 105.19 103.60 1wgr n GLY 19 Ca 0.11 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.01 1wgr n GLY 19 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wgr h ALA 20 N 0.00 0.56 -3.53 4.61 0.00 -1.90 -3.47 119.26 115.53 1wgr h ALA 20 Ca 0.00 -0.56 0.00 0.00 0.00 0.00 0.00 54.91 54.35 1wgr h ALA 20 Cb 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.73 1wgr h ALA 20 CO 0.00 0.71 -0.84 0.00 0.00 0.00 0.00 179.25 179.12 1wgr s ARG 22 N -2.93 0.72 0.07 0.00 1.70 -1.23 -4.95 118.95 112.33 1wgr s ARG 22 Ca 0.00 -0.02 0.09 0.00 -0.47 0.00 0.00 55.73 55.33 1wgr s ARG 22 Cb 0.00 0.33 -0.03 0.00 -0.57 0.00 0.00 34.95 34.68 1wgr s ARG 22 CO 0.00 -0.20 -0.24 -1.12 -1.08 0.00 0.00 175.30 172.66 1wgr s SER 23 N -1.13 2.88 -0.06 -2.89 0.01 -1.26 -0.22 113.70 111.04 1wgr s SER 23 Ca -0.12 -0.62 0.03 0.00 1.31 0.00 0.00 55.95 56.55 1wgr s SER 23 Cb -0.04 -0.23 0.01 0.00 0.21 0.00 0.00 66.02 65.97 1wgr s SER 23 CO 0.05 0.18 -0.13 0.68 0.41 0.00 0.00 173.24 174.43 1wgr s VAL 24 N -0.91 1.15 -0.57 3.43 -7.23 -0.95 -4.95 120.40 110.37 1wgr s VAL 24 Ca 0.10 -0.50 -0.28 0.00 -1.81 0.00 0.00 61.98 59.49 1wgr s VAL 24 Cb -0.10 -1.03 0.02 0.00 0.56 0.00 0.00 36.38 35.83 1wgr s VAL 24 CO 0.03 0.35 1.26 -1.61 -0.31 0.00 0.00 175.10 174.83 1wgr s GLU 25 N 0.52 3.46 0.27 4.82 2.02 -1.24 -2.85 118.70 125.70 1wgr s GLU 25 Ca -0.12 0.33 0.08 0.00 0.02 0.00 0.00 54.97 55.28 1wgr s GLU 25 Cb -0.14 -4.05 -0.06 0.00 0.10 0.00 0.00 34.13 29.98 1wgr s GLU 25 CO 0.03 -1.75 -0.09 0.14 0.02 0.00 0.00 175.26 173.61 1wgr s VAL 26 N 5.28 1.82 0.21 2.63 -7.23 0.56 -4.82 120.40 118.85 1wgr s VAL 26 Ca 0.46 -2.18 0.11 0.00 -1.81 0.00 0.00 61.98 58.56 1wgr s VAL 26 Cb -0.09 -2.39 -0.04 0.00 0.56 0.00 0.00 36.38 34.42 1wgr s VAL 26 CO 0.26 -0.35 -0.17 0.00 -0.31 0.00 0.00 175.10 174.52 1wgr s ALA 27 N -2.90 2.75 -0.89 1.32 0.00 -1.26 0.17 121.76 120.94 1wgr s ALA 27 Ca 0.29 -1.64 -0.28 0.00 0.00 0.00 0.00 51.96 50.32 1wgr s ALA 27 Cb 0.02 -0.47 -0.19 0.00 0.00 0.00 0.00 23.12 22.48 1wgr s ALA 27 CO 0.12 0.40 2.59 0.00 0.00 0.00 0.00 175.76 178.87 1wgr n ALA 28 N -0.08 0.46 0.00 0.00 0.00 -1.26 -2.06 120.51 117.56 1wgr n ALA 28 Ca -0.10 -0.49 0.00 0.00 0.00 0.00 0.00 53.44 52.85 1wgr n ALA 28 Cb 0.57 -2.51 0.00 0.00 0.00 0.00 0.00 19.45 17.51 1wgr n ALA 28 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1wgr n GLY 29 N 6.33 1.11 3.67 0.00 0.00 -1.26 -5.12 105.19 109.92 1wgr n GLY 29 Ca 0.59 -0.00 -0.46 0.00 0.00 0.00 0.00 46.02 46.15 1wgr n GLY 29 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wgr n ALA 30 N 0.00 1.27 -2.76 4.61 0.00 -0.88 -4.97 120.51 117.79 1wgr n ALA 30 Ca 0.00 0.42 -0.21 0.00 0.00 0.00 0.00 53.44 53.64 1wgr n ALA 30 Cb 0.00 -2.38 0.09 0.00 0.00 0.00 0.00 19.45 17.16 1wgr n ALA 30 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1wgr n THR 31 N 3.73 0.00 0.23 0.00 -2.24 -1.26 -4.03 114.28 110.71 1wgr n THR 31 Ca 0.18 -1.55 0.15 0.00 -2.27 0.00 0.00 64.05 60.56 1wgr n THR 31 Cb 0.29 -0.79 0.79 0.00 -2.10 0.00 0.00 70.33 68.51 1wgr n THR 31 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1wgr h ALA 32 N -0.30 1.03 0.09 6.98 0.00 0.61 -0.74 119.26 126.93 1wgr h ALA 32 Ca -0.28 0.00 -0.22 0.00 0.00 0.00 0.00 54.91 54.41 1wgr h ALA 32 Cb 1.11 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.90 1wgr h ALA 32 CO 0.33 -0.03 -1.13 -0.09 0.00 0.00 0.00 179.25 178.33 1wgr h ARG 33 N 0.00 0.19 -0.72 0.00 9.65 -1.78 -3.22 114.38 118.49 1wgr h ARG 33 Ca 0.00 -0.32 0.16 0.00 -1.10 0.00 0.00 59.98 58.72 1wgr h ARG 33 Cb 0.09 0.12 -0.12 0.00 -1.39 0.00 0.00 29.97 28.67 1wgr h ARG 33 CO 0.00 1.15 0.09 0.45 2.80 0.00 0.00 179.97 184.47 1wgr h HIS 34 N -0.50 0.12 -0.15 2.20 3.86 -1.45 0.22 115.15 119.45 1wgr h HIS 34 Ca -0.25 0.05 0.01 0.00 -1.16 0.00 0.00 60.37 59.02 1wgr h HIS 34 Cb 1.58 0.06 -0.02 0.00 1.06 0.00 0.00 27.41 30.10 1wgr h HIS 34 CO 0.15 -0.15 0.05 0.28 0.86 0.00 0.00 177.93 179.11 1wgr h VAL 35 N 0.18 0.96 -0.59 2.45 2.07 -1.64 0.21 116.25 119.90 1wgr h VAL 35 Ca 0.40 -0.04 0.12 0.00 0.82 0.00 0.00 66.70 68.00 1wgr h VAL 35 Cb 0.69 0.83 -0.09 0.00 -1.52 0.00 0.00 31.29 31.20 1wgr h VAL 35 CO -0.57 0.02 0.05 0.00 0.02 0.00 0.00 177.57 177.09 1wgr h GLU 37 N 0.16 -1.13 -0.20 0.00 4.39 -0.07 0.17 114.58 117.90 1wgr h GLU 37 Ca 0.31 0.08 0.04 0.00 0.34 0.00 0.00 59.36 60.12 1wgr h GLU 37 Cb 0.48 0.26 -0.07 0.00 -0.10 0.00 0.00 28.75 29.32 1wgr h GLU 37 CO -0.46 -0.75 -0.52 0.52 -1.16 0.00 0.00 179.01 176.64 1wgr h MET 38 N -1.19 -0.50 0.04 2.33 2.86 0.20 1.05 114.93 119.72 1wgr h MET 38 Ca -0.12 0.03 0.03 0.00 -2.06 0.00 0.00 59.70 57.58 1wgr h MET 38 Cb 0.90 0.11 -0.05 0.00 0.06 0.00 0.00 31.60 32.62 1wgr h MET 38 CO 0.20 -0.33 -0.43 -0.07 1.06 0.00 0.00 176.91 177.33 1wgr h LEU 39 N -0.52 -1.30 -0.19 1.22 3.38 -0.09 -2.28 115.31 115.54 1wgr h LEU 39 Ca 0.06 0.15 0.05 0.00 0.09 0.00 0.00 57.88 58.22 1wgr h LEU 39 Cb 0.65 0.50 -0.07 0.00 0.09 0.00 0.00 40.66 41.83 1wgr h LEU 39 CO -0.47 -0.48 -0.44 0.58 0.09 0.00 0.00 178.44 177.72 1wgr h VAL 40 N -0.61 0.12 0.00 1.22 2.07 0.02 -3.47 116.25 115.60 1wgr h VAL 40 Ca 0.03 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.55 1wgr h VAL 40 Cb 0.67 0.12 0.00 0.00 -1.52 0.00 0.00 31.29 30.56 1wgr h VAL 40 CO -0.30 0.00 0.00 0.00 0.02 0.00 0.00 177.57 177.29 1wgr n GLN 41 N -5.43 0.00 -0.10 1.57 6.02 0.36 -5.06 117.38 114.74 1wgr n GLN 41 Ca -0.04 0.00 -0.19 0.00 -0.01 0.00 0.00 57.00 56.76 1wgr n GLN 41 Cb 0.36 0.00 -0.10 0.00 1.02 0.00 0.00 30.24 31.52 1wgr n GLN 41 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1wgr h ARG 42 N 0.00 0.00 0.00 -1.09 -0.00 -1.75 -3.32 114.38 108.22 1wgr h ARG 42 Ca 0.00 0.00 -0.01 0.00 -0.50 0.00 0.00 59.98 59.47 1wgr h ARG 42 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29.97 29.97 1wgr h ARG 42 CO 0.00 0.83 0.16 0.00 0.00 0.00 0.00 179.97 180.96 1wgr n ALA 43 N -3.45 -0.98 0.00 0.04 0.00 -1.26 -4.99 120.51 109.87 1wgr n ALA 43 Ca -0.28 -0.69 0.00 0.00 0.00 0.00 0.00 53.44 52.47 1wgr n ALA 43 Cb 0.61 0.54 0.00 0.00 0.00 0.00 0.00 19.45 20.60 1wgr n ALA 43 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1wgr n HIS 44 N -0.29 0.00 -1.37 0.00 -0.00 -1.26 -4.87 115.22 107.42 1wgr n HIS 44 Ca -0.05 0.00 -0.44 0.00 -0.00 0.00 0.00 57.72 57.23 1wgr n HIS 44 Cb 0.32 0.00 -0.01 0.00 -0.00 0.00 0.00 29.99 30.30 1wgr n HIS 44 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 1wgr n ALA 45 N 0.00 -2.58 -2.32 -1.41 0.00 -1.26 -4.95 120.51 107.99 1wgr n ALA 45 Ca 0.00 0.25 -0.22 0.00 0.00 0.00 0.00 53.44 53.46 1wgr n ALA 45 Cb 0.00 -1.60 0.15 0.00 0.00 0.00 0.00 19.45 18.01 1wgr n ALA 45 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1wgr n LEU 46 N 1.99 0.00 -4.74 0.00 4.32 -1.26 -5.05 117.00 112.26 1wgr n LEU 46 Ca 0.13 -1.83 -0.24 0.00 -0.02 0.00 0.00 56.01 54.05 1wgr n LEU 46 Cb 0.34 -0.80 -0.06 0.00 -1.62 0.00 0.00 43.42 41.29 1wgr n LEU 46 CO 0.55 -1.17 -0.25 -0.55 -1.22 0.00 0.00 177.39 174.74 1wgr s SER 47 N -5.37 5.10 0.00 -1.43 0.15 -1.26 -5.07 113.70 105.81 1wgr s SER 47 Ca 0.70 -0.37 0.00 0.00 0.70 0.00 0.00 55.95 56.98 1wgr s SER 47 Cb -0.03 -1.18 0.00 0.00 -1.71 0.00 0.00 66.02 63.10 1wgr s SER 47 CO 0.47 0.02 0.00 -0.90 1.20 0.00 0.00 173.24 174.03 1wgr n ASP 48 N -0.73 0.00 -0.95 5.45 5.68 -1.26 -5.16 116.55 119.58 1wgr n ASP 48 Ca -0.08 0.00 0.12 0.00 -0.50 0.00 0.00 54.79 54.33 1wgr n ASP 48 Cb 0.57 0.00 -0.05 0.00 -1.14 0.00 0.00 41.12 40.50 1wgr n ASP 48 CO 0.00 0.00 0.00 -0.62 -1.33 0.00 0.00 177.20 175.25 1wgr n GLU 49 N 0.00 -2.13 -3.82 0.11 1.02 -1.26 -4.94 120.64 109.63 1wgr n GLU 49 Ca 0.00 1.67 -0.22 0.00 -0.02 0.00 0.00 57.16 58.59 1wgr n GLU 49 Cb 0.00 -2.51 -0.02 0.00 -0.02 0.00 0.00 31.44 28.89 1wgr n GLU 49 CO 0.00 0.00 0.00 0.99 1.18 0.00 0.00 177.13 179.30 1wgr s THR 50 N -3.34 5.23 0.27 2.62 2.01 -1.26 -5.12 115.64 116.05 1wgr s THR 50 Ca 0.00 -0.80 -0.14 0.00 0.31 0.00 0.00 61.69 61.05 1wgr s THR 50 Cb 0.00 -3.84 0.01 0.00 0.01 0.00 0.00 72.50 68.67 1wgr s THR 50 CO 0.00 -0.35 0.55 0.26 -0.69 0.00 0.00 174.62 174.39 1wgr s TRP 51 N -2.03 0.25 0.00 4.92 0.52 -1.26 -4.60 118.94 116.75 1wgr s TRP 51 Ca 0.36 -0.65 0.00 0.00 0.02 0.00 0.00 56.10 55.83 1wgr s TRP 51 Cb -0.09 0.34 0.00 0.00 -1.15 0.00 0.00 33.47 32.56 1wgr s TRP 51 CO 0.31 -1.09 0.00 0.41 0.02 0.00 0.00 176.95 176.59 1wgr n GLY 52 N -0.42 1.25 3.09 0.98 0.00 -1.25 -5.02 105.19 103.81 1wgr n GLY 52 Ca -0.02 0.14 -0.08 0.00 0.00 0.00 0.00 46.02 46.05 1wgr n GLY 52 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1wgr s LEU 53 N 0.00 2.26 -0.12 0.99 1.43 -1.26 -4.40 118.68 117.57 1wgr s LEU 53 Ca 0.00 -0.83 -0.04 0.00 -1.03 0.00 0.00 54.13 52.24 1wgr s LEU 53 Cb 0.00 0.32 0.05 0.00 0.03 0.00 0.00 46.19 46.59 1wgr s LEU 53 CO 0.00 -0.55 0.07 -0.69 0.23 0.00 0.00 176.35 175.41 1wgr s VAL 54 N -3.36 -0.06 -0.18 -1.59 1.01 0.45 -2.99 120.40 113.68 1wgr s VAL 54 Ca 0.02 0.04 -0.29 0.00 0.00 0.00 0.00 61.98 61.75 1wgr s VAL 54 Cb 0.04 -0.44 -0.01 0.00 0.00 0.00 0.00 36.38 35.97 1wgr s VAL 54 CO -0.08 -0.10 1.19 -1.83 0.00 0.00 0.00 175.10 174.29 1wgr s GLU 55 N 2.13 4.25 -0.04 2.72 -1.05 0.27 -0.44 118.70 126.54 1wgr s GLU 55 Ca 0.03 1.57 -0.07 0.00 -0.15 0.00 0.00 54.97 56.36 1wgr s GLU 55 Cb -0.15 -3.72 -0.04 0.00 -0.44 0.00 0.00 34.13 29.78 1wgr s GLU 55 CO -0.07 -0.67 0.22 0.00 0.95 0.00 0.00 175.26 175.69 1wgr s HIS 57 N -1.19 3.49 -0.97 0.00 3.76 -0.63 -2.31 115.29 117.44 1wgr s HIS 57 Ca 0.23 -2.57 -0.07 0.00 -0.15 0.00 0.00 55.06 52.49 1wgr s HIS 57 Cb -0.13 -3.21 -0.10 0.00 1.11 0.00 0.00 32.58 30.25 1wgr s HIS 57 CO 0.12 -0.90 2.56 -0.35 -0.85 0.00 0.00 174.74 175.32 1wgr n PRO 58 N 4.00 2.52 0.00 8.40 -0.04 -1.26 -0.85 135.00 147.78 1wgr n PRO 58 Ca 0.03 -1.57 0.00 0.00 -0.04 0.00 0.00 63.50 61.92 1wgr n PRO 58 Cb 0.39 -2.45 0.00 0.00 -0.04 0.00 0.00 33.50 31.40 1wgr n PRO 58 CO 0.00 0.00 0.00 -2.39 -0.04 0.00 0.00 175.50 173.07 1wgr n HIS 59 N 3.66 -0.03 0.77 0.54 1.44 -1.26 -4.90 115.22 115.44 1wgr n HIS 59 Ca 0.54 0.00 0.09 0.00 -2.01 0.00 0.00 57.72 56.34 1wgr n HIS 59 Cb 0.28 0.01 0.05 0.00 0.12 0.00 0.00 29.99 30.44 1wgr n HIS 59 CO 0.00 0.00 0.00 1.28 -2.81 0.00 0.00 176.34 174.81 1wgr n LEU 60 N -0.98 2.24 -3.77 2.39 4.77 -1.06 -4.98 117.00 115.61 1wgr n LEU 60 Ca 0.00 -0.92 -0.24 0.00 -0.03 0.00 0.00 56.01 54.83 1wgr n LEU 60 Cb 0.00 0.00 0.02 0.00 -2.33 0.00 0.00 43.42 41.11 1wgr n LEU 60 CO 0.00 0.40 -0.12 0.00 -1.33 0.00 0.00 177.39 176.34 1wgr n ALA 61 N 0.64 -2.09 -2.54 -1.18 0.00 -0.03 -4.98 120.51 110.33 1wgr n ALA 61 Ca 0.09 -0.20 -0.24 0.00 0.00 0.00 0.00 53.44 53.09 1wgr n ALA 61 Cb 0.43 -2.12 -0.09 0.00 0.00 0.00 0.00 19.45 17.67 1wgr n ALA 61 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.50 176.33 1wgr s LEU 62 N -6.72 2.87 -0.22 0.00 1.98 -1.22 -4.97 118.68 110.40 1wgr s LEU 62 Ca 0.07 -0.93 -0.03 0.00 -2.89 0.00 0.00 54.13 50.34 1wgr s LEU 62 Cb -0.02 -1.32 0.10 0.00 0.66 0.00 0.00 46.19 45.61 1wgr s LEU 62 CO 0.84 -0.07 0.24 -1.61 -1.89 0.00 0.00 176.35 173.87 1wgr s GLU 63 N -3.62 0.22 -0.03 1.98 8.01 -1.26 -1.61 118.70 122.40 1wgr s GLU 63 Ca 0.32 0.15 0.05 0.00 0.01 0.00 0.00 54.97 55.50 1wgr s GLU 63 Cb -0.03 -1.08 -0.03 0.00 -4.31 0.00 0.00 34.13 28.68 1wgr s GLU 63 CO 0.18 -0.72 -0.17 0.50 0.01 0.00 0.00 175.26 175.06 1wgr s ARG 64 N 2.34 2.37 -0.70 1.61 6.06 -0.64 -4.77 118.95 125.22 1wgr s ARG 64 Ca 0.08 -0.78 -0.12 0.00 -2.50 0.00 0.00 55.73 52.41 1wgr s ARG 64 Cb -0.15 -2.29 0.18 0.00 0.06 0.00 0.00 34.95 32.75 1wgr s ARG 64 CO -0.16 0.60 0.61 0.20 -2.50 0.00 0.00 175.30 174.05 1wgr s GLY 65 N -0.84 2.47 0.44 8.12 0.00 -1.26 0.97 107.32 117.22 1wgr s GLY 65 Ca 0.12 -3.09 -0.25 0.00 0.00 0.00 0.00 44.72 41.49 1wgr s GLY 65 CO 0.01 1.20 1.40 0.48 0.00 0.00 0.00 173.10 176.19 1wgr s LEU 66 N 0.49 4.13 0.00 0.66 2.34 -1.16 -4.97 118.68 120.16 1wgr s LEU 66 Ca 0.14 2.85 -0.06 0.00 0.06 0.00 0.00 54.13 57.12 1wgr s LEU 66 Cb -0.17 -3.93 0.09 0.00 -0.56 0.00 0.00 46.19 41.61 1wgr s LEU 66 CO -0.05 -1.10 0.27 -0.62 -1.06 0.00 0.00 176.35 173.79 1wgr n GLU 67 N -0.13 -1.90 -0.04 1.48 1.02 -1.26 -4.30 120.64 115.51 1wgr n GLU 67 Ca 0.05 -0.44 -0.10 0.00 -0.02 0.00 0.00 57.16 56.65 1wgr n GLU 67 Cb 0.42 -0.45 -0.09 0.00 -0.02 0.00 0.00 31.44 31.30 1wgr n GLU 67 CO 0.00 0.00 0.00 0.38 1.18 0.00 0.00 177.13 178.69 1wgr h ASP 68 N -1.73 -0.03 -0.31 1.62 2.03 -1.94 -3.21 116.42 112.84 1wgr h ASP 68 Ca -0.11 -0.64 0.09 0.00 -0.73 0.00 0.00 57.03 55.65 1wgr h ASP 68 Cb 0.34 0.01 -0.01 0.00 -0.83 0.00 0.00 39.33 38.83 1wgr h ASP 68 CO 0.07 0.76 0.47 1.12 -1.03 0.00 0.00 179.24 180.63 1wgr h HIS 69 N -0.96 0.00 -2.72 4.15 2.07 -1.97 -2.98 115.15 112.74 1wgr h HIS 69 Ca -0.00 0.00 -0.52 0.00 -2.85 0.00 0.00 60.37 56.99 1wgr h HIS 69 Cb 0.66 0.00 0.04 0.00 2.57 0.00 0.00 27.41 30.69 1wgr h HIS 69 CO 0.17 0.00 0.97 -1.21 -3.07 0.00 0.00 177.93 174.79 1wgr s GLU 70 N -4.44 4.17 -0.21 5.12 0.41 -1.21 -4.81 118.70 117.73 1wgr s GLU 70 Ca -0.04 2.47 -0.23 0.00 -0.41 0.00 0.00 54.97 56.76 1wgr s GLU 70 Cb 0.13 -3.24 -0.02 0.00 -1.78 0.00 0.00 34.13 29.23 1wgr s GLU 70 CO 0.45 -0.70 0.75 0.45 -0.49 0.00 0.00 175.26 175.72 1wgr s SER 71 N 1.51 6.81 0.31 -0.19 0.15 -1.26 0.85 113.70 121.87 1wgr s SER 71 Ca 0.73 0.99 0.01 0.00 0.70 0.00 0.00 55.95 58.39 1wgr s SER 71 Cb -0.45 -2.41 0.55 0.00 -1.71 0.00 0.00 66.02 62.00 1wgr s SER 71 CO 0.32 -0.40 1.91 -0.37 1.20 0.00 0.00 173.24 175.91 1wgr h VAL 72 N 5.28 1.06 0.33 4.45 -1.51 -1.82 0.41 116.25 124.45 1wgr h VAL 72 Ca -0.28 -0.34 -0.02 0.00 -1.23 0.00 0.00 66.70 64.83 1wgr h VAL 72 Cb 1.12 -0.03 0.00 0.00 -2.13 0.00 0.00 31.29 30.26 1wgr h VAL 72 CO 0.82 0.18 -0.16 0.58 -1.23 0.00 0.00 177.57 177.77 1wgr h VAL 73 N 1.00 0.00 -1.11 7.19 2.07 -1.92 1.36 116.25 124.84 1wgr h VAL 73 Ca 0.38 -0.27 0.31 0.00 0.82 0.00 0.00 66.70 67.95 1wgr h VAL 73 Cb 0.21 0.00 -0.11 0.00 -1.52 0.00 0.00 31.29 29.87 1wgr h VAL 73 CO -0.14 0.00 0.70 -0.33 0.02 0.00 0.00 177.57 177.82 1wgr h GLU 74 N -0.72 0.31 0.16 1.57 5.08 -1.90 1.83 114.58 120.90 1wgr h GLU 74 Ca -0.05 -0.02 -0.29 0.00 -1.00 0.00 0.00 59.36 58.00 1wgr h GLU 74 Cb 0.34 -0.07 0.01 0.00 0.50 0.00 0.00 28.75 29.53 1wgr h GLU 74 CO 0.07 0.20 -1.33 0.28 -1.00 0.00 0.00 179.01 177.24 1wgr h VAL 75 N 0.32 1.41 -0.23 3.13 2.07 -0.15 -2.41 116.25 120.38 1wgr h VAL 75 Ca 0.67 -2.96 -0.11 0.00 0.82 0.00 0.00 66.70 65.11 1wgr h VAL 75 Cb 1.78 2.95 -0.01 0.00 -1.52 0.00 0.00 31.29 34.49 1wgr h VAL 75 CO -0.36 0.87 -0.34 -0.61 0.02 0.00 0.00 177.57 177.15 1wgr h GLN 76 N 0.09 0.50 -0.02 1.57 4.15 0.90 -2.32 115.11 119.98 1wgr h GLN 76 Ca -0.17 -0.22 -0.17 0.00 0.77 0.00 0.00 58.65 58.86 1wgr h GLN 76 Cb 2.02 -0.01 -0.01 0.00 0.21 0.00 0.00 27.48 29.69 1wgr h GLN 76 CO 0.22 0.77 -0.75 0.00 -1.93 0.00 0.00 178.83 177.14 1wgr h ALA 77 N 1.21 0.70 0.00 3.38 0.00 0.23 -2.81 119.26 121.98 1wgr h ALA 77 Ca 0.05 -0.65 -0.05 0.00 0.00 0.00 0.00 54.91 54.27 1wgr h ALA 77 Cb 0.80 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.49 1wgr h ALA 77 CO 0.06 0.85 -0.22 0.00 0.00 0.00 0.00 179.25 179.94 1wgr h ALA 78 N 1.12 1.26 -2.91 0.00 0.00 -1.08 -3.44 119.26 114.21 1wgr h ALA 78 Ca -0.02 -0.20 -0.55 0.00 0.00 0.00 0.00 54.91 54.13 1wgr h ALA 78 Cb 1.32 -0.04 0.13 0.00 0.00 0.00 0.00 17.79 19.20 1wgr h ALA 78 CO 0.11 0.28 0.58 0.91 0.00 0.00 0.00 179.25 181.13 1wgr n TRP 79 N -3.72 2.33 -1.56 0.00 8.01 -0.90 -4.97 117.44 116.63 1wgr n TRP 79 Ca -0.01 0.45 -0.30 0.00 -1.31 0.00 0.00 57.50 56.33 1wgr n TRP 79 Cb 0.33 -2.39 0.09 0.00 -2.01 0.00 0.00 31.31 27.33 1wgr n TRP 79 CO 0.00 0.00 0.00 -1.25 -1.01 0.00 0.00 177.69 175.43 1wgr s PRO 80 N -2.52 2.04 0.01 -0.99 0.04 -1.26 -4.99 135.00 127.33 1wgr s PRO 80 Ca 0.65 0.62 -0.05 0.00 0.04 0.00 0.00 61.00 62.26 1wgr s PRO 80 Cb -0.45 -1.92 -0.03 0.00 0.04 0.00 0.00 34.50 32.14 1wgr s PRO 80 CO 0.55 -1.64 0.89 0.28 0.04 0.00 0.00 177.00 177.12 1wgr h VAL 81 N -1.11 0.00 -0.19 -0.36 2.07 -1.95 -3.06 116.25 111.66 1wgr h VAL 81 Ca -0.47 -0.03 0.05 0.00 0.82 0.00 0.00 66.70 67.07 1wgr h VAL 81 Cb 1.27 0.00 -0.01 0.00 -1.52 0.00 0.00 31.29 31.03 1wgr h VAL 81 CO 0.59 0.00 0.17 1.23 0.02 0.00 0.00 177.57 179.58 1wgr h GLY 82 N -0.22 0.00 -0.46 2.17 0.00 -2.03 -2.62 103.07 99.91 1wgr h GLY 82 Ca -0.02 0.00 0.09 0.00 0.00 0.00 0.00 47.33 47.40 1wgr h GLY 82 CO 0.03 0.00 -0.40 -1.33 0.00 0.00 0.00 176.54 174.84 1wgr h GLY 83 N 0.00 -0.34 -3.55 4.60 0.00 -1.91 -3.45 103.07 98.42 1wgr h GLY 83 Ca 0.09 0.52 -0.40 0.00 0.00 0.00 0.00 47.33 47.53 1wgr h GLY 83 CO -0.00 -0.18 -0.56 1.22 0.00 0.00 0.00 176.54 177.02 1wgr n ASP 84 N -5.42 -5.93 -4.60 0.19 8.00 -0.99 -4.17 116.55 103.63 1wgr n ASP 84 Ca 0.02 -0.13 -0.30 0.00 0.71 0.00 0.00 54.79 55.09 1wgr n ASP 84 Cb 0.35 -4.86 0.20 0.00 -0.02 0.00 0.00 41.12 36.79 1wgr n ASP 84 CO 0.00 0.00 0.00 -1.20 -0.39 0.00 0.00 177.20 175.61 1wgr n SER 85 N -2.14 -0.42 -3.48 -2.24 7.64 -1.26 -4.63 113.62 107.09 1wgr n SER 85 Ca -0.19 0.22 -0.13 0.00 1.01 0.00 0.00 58.87 59.78 1wgr n SER 85 Cb 0.66 -1.40 -0.05 0.00 -1.01 0.00 0.00 64.21 62.41 1wgr n SER 85 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1wgr s ARG 86 N -4.54 1.78 -0.01 1.43 1.04 -0.98 -4.98 118.95 112.70 1wgr s ARG 86 Ca 0.67 -1.62 0.03 0.00 -1.04 0.00 0.00 55.73 53.78 1wgr s ARG 86 Cb -0.24 0.44 -0.03 0.00 -2.04 0.00 0.00 34.95 33.08 1wgr s ARG 86 CO 0.61 -0.74 -0.09 -0.06 -0.04 0.00 0.00 175.30 174.98 1wgr s PHE 87 N -3.34 2.83 0.00 5.89 0.08 -1.22 -0.54 117.98 121.69 1wgr s PHE 87 Ca 0.29 -0.07 0.05 0.00 0.12 0.00 0.00 56.93 57.31 1wgr s PHE 87 Cb -0.00 -1.61 -0.01 0.00 -0.57 0.00 0.00 43.02 40.82 1wgr s PHE 87 CO 0.17 0.32 -0.15 0.08 -0.10 0.00 0.00 175.22 175.54 1wgr s VAL 88 N -0.91 1.16 -0.30 -0.44 1.01 0.42 -0.18 120.40 121.16 1wgr s VAL 88 Ca 0.15 -0.73 -0.13 0.00 0.00 0.00 0.00 61.98 61.27 1wgr s VAL 88 Cb -0.11 -0.99 -0.03 0.00 0.00 0.00 0.00 36.38 35.25 1wgr s VAL 88 CO 0.05 0.25 0.30 0.12 0.00 0.00 0.00 175.10 175.81 1wgr s PHE 89 N -0.47 3.23 -0.09 5.22 5.36 -0.16 -0.41 117.98 130.65 1wgr s PHE 89 Ca 0.05 0.16 -0.25 0.00 -0.96 0.00 0.00 56.93 55.92 1wgr s PHE 89 Cb -0.06 -2.52 0.06 0.00 -0.34 0.00 0.00 43.02 40.16 1wgr s PHE 89 CO -0.00 -0.26 0.59 -0.98 -1.46 0.00 0.00 175.22 173.11 1wgr s ARG 90 N 1.92 0.89 -0.11 10.12 1.70 -1.26 -4.26 118.95 127.94 1wgr s ARG 90 Ca 0.11 0.34 0.18 0.00 -0.47 0.00 0.00 55.73 55.89 1wgr s ARG 90 Cb -0.16 0.42 -0.25 0.00 -0.57 0.00 0.00 34.95 34.39 1wgr s ARG 90 CO 0.11 -0.23 0.32 0.36 -1.08 0.00 0.00 175.30 174.78 1wgr n LYS 91 N 1.49 0.67 -3.94 3.89 2.85 -1.26 -3.97 118.16 117.89 1wgr n LYS 91 Ca -0.18 0.03 -0.30 0.00 -1.05 0.00 0.00 58.31 56.81 1wgr n LYS 91 Cb 0.56 -1.60 -0.16 0.00 -0.65 0.00 0.00 35.03 33.19 1wgr n LYS 91 CO 0.00 0.00 0.00 -0.80 -0.05 0.00 0.00 177.40 176.55 1wgr s ASN 92 N -5.45 3.89 -0.01 -5.58 -0.87 -1.26 -4.86 114.94 100.81 1wgr s ASN 92 Ca -0.08 -1.23 -0.03 0.00 -1.57 0.00 0.00 52.86 49.95 1wgr s ASN 92 Cb 0.08 -1.19 -0.00 0.00 -0.02 0.00 0.00 41.25 40.12 1wgr s ASN 92 CO 0.84 -0.25 0.06 0.72 -2.57 0.00 0.00 177.10 175.91 1wgr s PHE 93 N 1.38 0.05 0.00 2.20 -0.71 -1.26 -4.84 117.98 114.81 1wgr s PHE 93 Ca -0.05 -0.11 0.00 0.00 -1.04 0.00 0.00 56.93 55.74 1wgr s PHE 93 Cb -0.19 -0.06 0.00 0.00 -1.21 0.00 0.00 43.02 41.56 1wgr s PHE 93 CO -0.07 -0.16 0.00 0.00 -1.34 0.00 0.00 175.22 173.65 1wgr n ALA 94 N 2.15 0.00 -2.47 1.99 0.00 -1.26 -5.02 120.51 115.90 1wgr n ALA 94 Ca -0.19 0.00 -0.05 0.00 0.00 0.00 0.00 53.44 53.20 1wgr n ALA 94 Cb 0.57 0.00 0.01 0.00 0.00 0.00 0.00 19.45 20.03 1wgr n ALA 94 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1wgr n SER 95 N 0.00 -6.34 -3.22 0.00 2.88 -1.26 -4.50 113.62 101.18 1wgr n SER 95 Ca 0.00 0.48 -0.06 0.00 -1.33 0.00 0.00 58.87 57.96 1wgr n SER 95 Cb 0.00 -4.20 0.01 0.00 -0.75 0.00 0.00 64.21 59.27 1wgr n SER 95 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wgr n GLY 96 N -0.24 -0.10 0.00 0.46 0.00 -1.26 -4.97 105.19 99.08 1wgr n GLY 96 Ca 0.08 0.19 0.00 0.00 0.00 0.00 0.00 46.02 46.28 1wgr n GLY 96 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1wgr n PRO 97 N 1.05 0.61 -3.60 1.61 -0.04 -1.26 -5.12 135.00 128.26 1wgr n PRO 97 Ca -0.01 0.00 -0.12 0.00 -0.04 0.00 0.00 63.50 63.33 1wgr n PRO 97 Cb 0.51 0.00 -0.06 0.00 -0.04 0.00 0.00 33.50 33.91 1wgr n PRO 97 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 1wgr s SER 98 N -1.25 -0.49 0.39 3.54 0.01 -1.26 -5.10 113.70 109.54 1wgr s SER 98 Ca 0.00 0.77 -0.23 0.00 1.31 0.00 0.00 55.95 57.80 1wgr s SER 98 Cb 0.00 0.72 -0.14 0.00 0.21 0.00 0.00 66.02 66.81 1wgr s SER 98 CO 0.00 -0.29 0.52 -1.20 0.41 0.00 0.00 173.24 172.67 1wgr n SER 99 N 1.60 -1.02 0.00 2.44 7.64 -1.26 -5.21 113.62 117.81 1wgr n SER 99 Ca -0.13 0.94 0.00 0.00 1.01 0.00 0.00 58.87 60.69 1wgr n SER 99 Cb 0.57 -1.08 0.00 0.00 -1.01 0.00 0.00 64.21 62.69 1wgr n SER 99 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64