#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 -0.58 0.37 1.61 0.01 -1.26 -4.99 113.70 108.86 1wgr s SER 2 Ca 0.00 -0.35 0.00 0.00 1.31 0.00 0.00 55.95 56.91 1wgr s SER 2 Cb 0.00 1.53 0.00 0.00 0.21 0.00 0.00 66.02 67.76 1wgr s SER 2 CO 0.00 -0.30 0.00 -0.24 0.41 0.00 0.00 173.24 173.11 1wgr n SER 3 N 5.13 -3.19 0.00 2.44 2.88 -1.26 -5.10 113.62 114.51 1wgr n SER 3 Ca 0.05 0.71 0.00 0.00 -1.33 0.00 0.00 58.87 58.30 1wgr n SER 3 Cb 0.52 3.06 0.00 0.00 -0.75 0.00 0.00 64.21 67.04 1wgr n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wgr n GLY 4 N -1.24 -1.14 2.96 0.46 0.00 -1.26 -5.13 105.19 99.84 1wgr n GLY 4 Ca 0.00 0.81 -0.31 0.00 0.00 0.00 0.00 46.02 46.52 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 0.00 4.59 -1.24 1.61 0.01 -1.26 -5.03 113.70 112.38 1wgr s SER 5 Ca 0.00 -2.15 -0.13 0.00 1.31 0.00 0.00 55.95 54.98 1wgr s SER 5 Cb 0.00 -1.49 0.16 0.00 0.21 0.00 0.00 66.02 64.90 1wgr s SER 5 CO 0.00 -0.37 1.57 -1.20 0.41 0.00 0.00 173.24 173.65 1wgr n SER 6 N 4.25 5.14 0.00 2.44 7.64 -1.26 -4.45 113.62 127.38 1wgr n SER 6 Ca 0.03 -2.99 0.00 0.00 1.01 0.00 0.00 58.87 56.92 1wgr n SER 6 Cb 0.41 -1.57 0.00 0.00 -1.01 0.00 0.00 64.21 62.04 1wgr n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1wgr n GLY 7 N 3.96 -1.82 3.76 0.23 0.00 -1.26 -5.17 105.19 104.90 1wgr n GLY 7 Ca 0.39 0.78 -0.32 0.00 0.00 0.00 0.00 46.02 46.87 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 0.00 2.37 1.10 1.61 0.52 -1.26 -5.04 118.95 118.25 1wgr s ARG 8 Ca 0.00 1.30 -0.18 0.00 -0.52 0.00 0.00 55.73 56.32 1wgr s ARG 8 Cb 0.00 -1.90 0.25 0.00 0.52 0.00 0.00 34.95 33.82 1wgr s ARG 8 CO 0.00 -1.57 1.23 -1.25 0.02 0.00 0.00 175.30 173.72 1wgr s PRO 9 N -4.56 -0.42 -0.19 3.54 0.04 -1.26 -4.96 135.00 127.18 1wgr s PRO 9 Ca 0.64 -0.30 -0.04 0.00 0.04 0.00 0.00 61.00 61.34 1wgr s PRO 9 Cb -0.19 -1.71 -0.02 0.00 0.04 0.00 0.00 34.50 32.62 1wgr s PRO 9 CO 0.51 -3.14 -0.04 -1.01 0.04 0.00 0.00 177.00 173.35 1wgr s HIS 10 N -3.48 2.97 -0.26 0.56 3.76 0.49 -4.86 115.29 114.46 1wgr s HIS 10 Ca 0.73 -0.69 -0.01 0.00 -0.15 0.00 0.00 55.06 54.95 1wgr s HIS 10 Cb -0.06 -2.05 0.17 0.00 1.11 0.00 0.00 32.58 31.76 1wgr s HIS 10 CO 0.55 -0.36 2.05 1.33 -0.85 0.00 0.00 174.74 177.46 1wgr n VAL 11 N 4.32 2.66 -0.84 -0.90 0.24 -1.25 -0.88 118.33 121.68 1wgr n VAL 11 Ca -0.18 -1.49 -0.33 0.00 -2.04 0.00 0.00 64.34 60.31 1wgr n VAL 11 Cb 0.52 -1.38 -0.05 0.00 -1.47 0.00 0.00 33.84 31.46 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 0.58 0.00 -3.16 3.34 0.31 -1.14 -4.29 118.33 113.97 1wgr n VAL 12 Ca 0.25 0.00 -0.43 0.00 -0.01 0.00 0.00 64.34 64.16 1wgr n VAL 12 Cb 0.57 -0.20 -0.07 0.00 -0.91 0.00 0.00 33.84 33.22 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 1.21 3.30 -0.68 5.55 -0.14 -1.26 -2.54 119.74 125.19 1wgr s LYS 13 Ca 0.51 -0.39 -0.13 0.00 -1.36 0.00 0.00 55.97 54.60 1wgr s LYS 13 Cb -0.72 -3.93 0.17 0.00 -1.68 0.00 0.00 37.83 31.67 1wgr s LYS 13 CO 0.38 -0.93 0.60 0.08 -0.76 0.00 0.00 175.35 174.72 1wgr s VAL 14 N 2.66 5.09 0.50 3.17 1.01 0.13 -3.42 120.40 129.54 1wgr s VAL 14 Ca 0.21 -2.17 -0.22 0.00 0.00 0.00 0.00 61.98 59.79 1wgr s VAL 14 Cb -0.15 -4.22 -0.06 0.00 0.00 0.00 0.00 36.38 31.95 1wgr s VAL 14 CO 0.17 -0.93 1.23 -0.31 0.00 0.00 0.00 175.10 175.25 1wgr s TYR 15 N 0.69 2.65 0.04 5.22 1.51 0.38 -1.31 117.35 126.53 1wgr s TYR 15 Ca 0.12 1.49 0.07 0.00 -1.01 0.00 0.00 57.07 57.74 1wgr s TYR 15 Cb -0.19 -3.51 -0.03 0.00 -0.11 0.00 0.00 41.96 38.12 1wgr s TYR 15 CO -0.04 -1.99 -0.19 -1.54 -1.11 0.00 0.00 175.55 170.68 1wgr s SER 16 N -1.27 3.74 0.34 2.29 1.04 -1.26 -1.84 113.70 116.73 1wgr s SER 16 Ca 0.68 -0.44 0.13 0.00 0.48 0.00 0.00 55.95 56.80 1wgr s SER 16 Cb -0.32 -0.58 1.09 0.00 0.10 0.00 0.00 66.02 66.30 1wgr s SER 16 CO 0.38 0.26 1.61 -0.33 0.98 0.00 0.00 173.24 176.14 1wgr h GLU 17 N 4.57 0.11 -0.57 4.02 5.08 -1.96 1.45 114.58 127.28 1wgr h GLU 17 Ca -0.48 -0.01 0.06 0.00 -1.00 0.00 0.00 59.36 57.93 1wgr h GLU 17 Cb 1.15 -0.03 -0.05 0.00 0.50 0.00 0.00 28.75 30.33 1wgr h GLU 17 CO 0.47 0.08 0.28 -0.44 -1.00 0.00 0.00 179.01 178.40 1wgr h ASP 18 N 0.12 0.40 0.00 1.42 3.32 -1.96 -3.46 116.42 116.25 1wgr h ASP 18 Ca 0.73 0.04 0.00 0.00 0.02 0.00 0.00 57.03 57.82 1wgr h ASP 18 Cb 1.76 -0.03 0.00 0.00 0.22 0.00 0.00 39.33 41.27 1wgr h ASP 18 CO -0.74 0.26 0.00 0.61 -1.72 0.00 0.00 179.24 177.65 1wgr n GLY 19 N -1.27 1.65 0.47 2.75 0.00 0.50 -5.01 105.19 104.29 1wgr n GLY 19 Ca 0.06 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.93 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 -0.92 -2.56 4.61 0.00 -1.90 -3.44 119.26 115.06 1wgr h ALA 20 Ca 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1wgr h ALA 20 Cb 0.00 0.94 0.00 0.00 0.00 0.00 0.00 17.79 18.73 1wgr h ALA 20 CO 0.00 -1.10 -0.58 0.00 0.00 0.00 0.00 179.25 177.57 1wgr s ARG 22 N -2.73 1.76 -0.03 0.00 1.81 -0.43 -4.91 118.95 114.42 1wgr s ARG 22 Ca 0.00 -1.91 0.02 0.00 -1.72 0.00 0.00 55.73 52.12 1wgr s ARG 22 Cb 0.00 -1.55 0.00 0.00 -0.45 0.00 0.00 34.95 32.96 1wgr s ARG 22 CO 0.00 0.10 -0.09 -1.54 -0.68 0.00 0.00 175.30 173.09 1wgr s SER 23 N -3.57 1.24 -0.06 0.23 1.04 -1.26 0.21 113.70 111.52 1wgr s SER 23 Ca 0.32 -0.19 0.03 0.00 0.48 0.00 0.00 55.95 56.59 1wgr s SER 23 Cb 0.03 -0.36 0.00 0.00 0.10 0.00 0.00 66.02 65.80 1wgr s SER 23 CO 0.15 0.06 -0.17 0.68 0.98 0.00 0.00 173.24 174.94 1wgr s VAL 24 N 0.25 1.46 -0.59 5.02 -7.23 -1.05 -4.98 120.40 113.28 1wgr s VAL 24 Ca -0.04 -0.70 -0.25 0.00 -1.81 0.00 0.00 61.98 59.19 1wgr s VAL 24 Cb -0.09 -1.28 0.04 0.00 0.56 0.00 0.00 36.38 35.61 1wgr s VAL 24 CO 0.01 0.43 1.01 -1.61 -0.31 0.00 0.00 175.10 174.62 1wgr s GLU 25 N 0.35 3.30 0.21 4.82 2.02 -1.25 -2.89 118.70 125.27 1wgr s GLU 25 Ca -0.11 -0.29 0.09 0.00 0.02 0.00 0.00 54.97 54.68 1wgr s GLU 25 Cb -0.15 -4.09 -0.04 0.00 0.10 0.00 0.00 34.13 29.95 1wgr s GLU 25 CO 0.04 -1.64 -0.08 0.14 0.02 0.00 0.00 175.26 173.75 1wgr s VAL 26 N 4.28 3.20 -2.00 2.63 -7.23 -0.06 -4.82 120.40 116.40 1wgr s VAL 26 Ca 0.31 -1.78 0.26 0.00 -1.81 0.00 0.00 61.98 58.96 1wgr s VAL 26 Cb -0.12 -2.62 0.74 0.00 0.56 0.00 0.00 36.38 34.94 1wgr s VAL 26 CO 0.18 -0.20 2.00 0.00 -0.31 0.00 0.00 175.10 176.77 1wgr n ALA 27 N -0.25 2.64 0.00 1.32 0.00 -1.26 0.19 120.51 123.15 1wgr n ALA 27 Ca -0.09 -0.16 0.00 0.00 0.00 0.00 0.00 53.44 53.18 1wgr n ALA 27 Cb 0.57 -1.43 0.00 0.00 0.00 0.00 0.00 19.45 18.59 1wgr n ALA 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1wgr n ALA 28 N -0.91 0.00 0.29 0.00 0.00 -1.26 -4.75 120.51 113.88 1wgr n ALA 28 Ca 0.20 0.00 0.18 0.00 0.00 0.00 0.00 53.44 53.82 1wgr n ALA 28 Cb 0.09 0.00 0.98 0.00 0.00 0.00 0.00 19.45 20.52 1wgr n ALA 28 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 1wgr h GLY 29 N 0.00 0.00 -0.99 0.00 0.00 -2.02 -3.42 103.07 96.64 1wgr h GLY 29 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 47.33 46.93 1wgr h GLY 29 CO 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 176.54 176.49 1wgr s ALA 30 N -4.42 -0.54 0.00 3.60 0.00 -1.26 -5.01 121.76 114.13 1wgr s ALA 30 Ca -0.05 -0.61 0.00 0.00 0.00 0.00 0.00 51.96 51.30 1wgr s ALA 30 Cb 0.14 -3.03 0.00 0.00 0.00 0.00 0.00 23.12 20.22 1wgr s ALA 30 CO 0.47 -4.26 0.00 0.25 0.00 0.00 0.00 175.76 172.22 1wgr n THR 31 N -5.32 0.00 0.12 0.00 -2.24 -1.26 -4.24 114.28 101.34 1wgr n THR 31 Ca 0.09 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.87 1wgr n THR 31 Cb 0.58 0.00 0.29 0.00 -2.10 0.00 0.00 70.33 69.10 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 1.00 1.26 -0.14 6.98 0.00 -0.03 -2.90 119.26 125.43 1wgr h ALA 32 Ca 0.00 -0.35 -0.02 0.00 0.00 0.00 0.00 54.91 54.54 1wgr h ALA 32 Cb 0.00 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 17.70 1wgr h ALA 32 CO 0.00 0.51 -0.01 -0.09 0.00 0.00 0.00 179.25 179.66 1wgr h ARG 33 N 0.16 0.25 -0.12 0.00 9.65 -1.83 -2.20 114.38 120.28 1wgr h ARG 33 Ca 0.02 -0.08 0.02 0.00 -1.10 0.00 0.00 59.98 58.84 1wgr h ARG 33 Cb 0.68 -0.02 -0.05 0.00 -1.39 0.00 0.00 29.97 29.19 1wgr h ARG 33 CO 0.05 0.50 -0.42 0.45 2.80 0.00 0.00 179.97 183.34 1wgr h HIS 34 N -0.03 -1.27 -0.65 2.20 3.86 -1.84 0.72 115.15 118.14 1wgr h HIS 34 Ca 0.04 0.05 0.14 0.00 -1.16 0.00 0.00 60.37 59.43 1wgr h HIS 34 Cb 0.39 0.57 -0.12 0.00 1.06 0.00 0.00 27.41 29.31 1wgr h HIS 34 CO 0.04 -0.42 -0.07 0.28 0.86 0.00 0.00 177.93 178.62 1wgr h VAL 35 N -0.45 0.41 0.09 2.45 2.07 -1.56 1.14 116.25 120.41 1wgr h VAL 35 Ca 0.03 -0.02 0.02 0.00 0.82 0.00 0.00 66.70 67.55 1wgr h VAL 35 Cb 0.53 0.34 -0.04 0.00 -1.52 0.00 0.00 31.29 30.59 1wgr h VAL 35 CO -0.35 0.01 -0.35 0.00 0.02 0.00 0.00 177.57 176.90 1wgr h GLU 37 N -0.56 0.46 0.70 0.00 4.39 0.27 0.87 114.58 120.70 1wgr h GLU 37 Ca 0.04 -0.03 -0.03 0.00 0.34 0.00 0.00 59.36 59.67 1wgr h GLU 37 Cb 0.61 -0.10 0.01 0.00 -0.10 0.00 0.00 28.75 29.16 1wgr h GLU 37 CO -0.23 0.30 -0.33 0.52 -1.16 0.00 0.00 179.01 178.11 1wgr h MET 38 N 0.47 -0.90 0.03 2.33 2.86 0.22 1.50 114.93 121.44 1wgr h MET 38 Ca 0.25 0.06 0.02 0.00 -2.06 0.00 0.00 59.70 57.97 1wgr h MET 38 Cb 0.21 0.20 -0.03 0.00 0.06 0.00 0.00 31.60 32.05 1wgr h MET 38 CO -0.20 -0.58 -0.16 -0.07 1.06 0.00 0.00 176.91 176.95 1wgr h LEU 39 N -1.02 -0.47 0.57 1.22 3.38 0.23 -2.84 115.31 116.38 1wgr h LEU 39 Ca -0.10 0.07 -0.02 0.00 0.09 0.00 0.00 57.88 57.92 1wgr h LEU 39 Cb 0.74 0.19 -0.01 0.00 0.09 0.00 0.00 40.66 41.68 1wgr h LEU 39 CO 0.16 -0.23 -0.35 0.58 0.09 0.00 0.00 178.44 178.69 1wgr h VAL 40 N -0.28 0.28 -7.00 1.22 2.07 0.81 -3.46 116.25 109.89 1wgr h VAL 40 Ca 0.04 0.00 -0.53 0.00 0.82 0.00 0.00 66.70 67.04 1wgr h VAL 40 Cb 0.34 0.28 -0.05 0.00 -1.52 0.00 0.00 31.29 30.34 1wgr h VAL 40 CO -0.14 0.00 -0.87 0.00 0.02 0.00 0.00 177.57 176.58 1wgr n GLN 41 N -5.49 -0.42 -3.70 1.57 10.64 0.51 -4.92 117.38 115.57 1wgr n GLN 41 Ca -0.12 -0.01 -0.12 0.00 -1.83 0.00 0.00 57.00 54.91 1wgr n GLN 41 Cb 0.38 -2.15 -0.13 0.00 -0.86 0.00 0.00 30.24 27.48 1wgr n GLN 41 CO 0.00 0.00 0.00 1.03 -1.83 0.00 0.00 177.06 176.26 1wgr s ARG 42 N -7.10 0.22 0.15 2.61 1.81 -1.26 -5.05 118.95 110.32 1wgr s ARG 42 Ca 0.35 0.64 -0.31 0.00 -1.72 0.00 0.00 55.73 54.69 1wgr s ARG 42 Cb -0.20 -0.07 -0.08 0.00 -0.45 0.00 0.00 34.95 34.16 1wgr s ARG 42 CO 0.84 -0.20 1.55 0.00 -0.68 0.00 0.00 175.30 176.81 1wgr h ALA 43 N 7.52 -0.65 -1.26 2.13 0.00 -1.99 -3.30 119.26 121.71 1wgr h ALA 43 Ca -0.32 0.05 -0.37 0.00 0.00 0.00 0.00 54.91 54.27 1wgr h ALA 43 Cb 1.15 1.19 -0.01 0.00 0.00 0.00 0.00 17.79 20.12 1wgr h ALA 43 CO 0.29 -1.00 1.18 -1.01 0.00 0.00 0.00 179.25 178.71 1wgr s HIS 44 N -5.62 1.28 0.22 0.00 4.02 -1.26 -4.80 115.29 109.13 1wgr s HIS 44 Ca -0.14 1.39 -0.21 0.00 1.02 0.00 0.00 55.06 57.13 1wgr s HIS 44 Cb 0.10 -3.71 0.07 0.00 -1.02 0.00 0.00 32.58 28.02 1wgr s HIS 44 CO 0.62 -2.22 0.97 0.00 1.02 0.00 0.00 174.74 175.14 1wgr s ALA 45 N 11.83 -1.43 0.00 -1.40 0.00 -1.24 -5.01 121.76 124.51 1wgr s ALA 45 Ca 0.87 -0.34 0.00 0.00 0.00 0.00 0.00 51.96 52.49 1wgr s ALA 45 Cb -0.14 0.73 0.00 0.00 0.00 0.00 0.00 23.12 23.70 1wgr s ALA 45 CO 0.19 -1.05 0.00 -0.11 0.00 0.00 0.00 175.76 174.79 1wgr n LEU 46 N -0.63 0.00 -4.51 0.00 7.94 -1.26 -4.80 117.00 113.74 1wgr n LEU 46 Ca -0.04 0.00 -0.48 0.00 -1.11 0.00 0.00 56.01 54.38 1wgr n LEU 46 Cb 0.60 0.00 -0.05 0.00 0.53 0.00 0.00 43.42 44.49 1wgr n LEU 46 CO 0.21 0.00 1.82 -1.54 -1.11 0.00 0.00 177.39 176.77 1wgr n SER 47 N 2.29 2.59 -1.44 1.96 3.41 -1.26 -4.50 113.62 116.67 1wgr n SER 47 Ca 0.00 0.33 0.17 0.00 -0.26 0.00 0.00 58.87 59.12 1wgr n SER 47 Cb 0.00 -1.38 -0.08 0.00 -0.26 0.00 0.00 64.21 62.49 1wgr n SER 47 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 1wgr n ASP 48 N 10.57 -7.99 -3.51 4.04 9.92 -1.26 -4.88 116.55 123.45 1wgr n ASP 48 Ca 0.37 1.28 -0.25 0.00 -0.53 0.00 0.00 54.79 55.66 1wgr n ASP 48 Cb 0.32 -4.84 0.05 0.00 -0.64 0.00 0.00 41.12 36.02 1wgr n ASP 48 CO 0.00 0.00 0.00 -0.62 0.13 0.00 0.00 177.20 176.71 1wgr n GLU 49 N -4.31 -1.66 -0.44 -1.24 4.71 -1.26 -4.92 120.64 111.52 1wgr n GLU 49 Ca -0.07 0.62 -0.21 0.00 -0.01 0.00 0.00 57.16 57.49 1wgr n GLU 49 Cb 0.68 -4.82 0.19 0.00 -1.01 0.00 0.00 31.44 26.48 1wgr n GLU 49 CO 0.00 0.00 0.00 -2.37 0.09 0.00 0.00 177.13 174.85 1wgr n THR 50 N -3.80 0.00 -3.90 2.62 5.66 -1.26 -4.70 114.28 108.90 1wgr n THR 50 Ca -0.08 -0.04 -0.11 0.00 -3.05 0.00 0.00 64.05 60.77 1wgr n THR 50 Cb 0.60 -0.64 0.00 0.00 -1.55 0.00 0.00 70.33 68.74 1wgr n THR 50 CO 0.00 0.00 0.00 0.26 -3.05 0.00 0.00 175.07 172.28 1wgr s TRP 51 N -2.09 0.44 0.00 1.09 0.52 -1.26 -3.97 118.94 113.67 1wgr s TRP 51 Ca 0.45 -0.97 0.00 0.00 0.02 0.00 0.00 56.10 55.61 1wgr s TRP 51 Cb -0.08 0.53 0.00 0.00 -1.15 0.00 0.00 33.47 32.76 1wgr s TRP 51 CO 0.40 -1.43 0.00 0.41 0.02 0.00 0.00 176.95 176.36 1wgr n GLY 52 N -0.54 0.07 3.92 0.98 0.00 -1.25 -4.98 105.19 103.38 1wgr n GLY 52 Ca -0.05 -1.11 -0.30 0.00 0.00 0.00 0.00 46.02 44.56 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 4.33 -0.13 0.99 1.43 -1.26 -3.70 118.68 120.34 1wgr s LEU 53 Ca 0.00 0.24 -0.03 0.00 -1.03 0.00 0.00 54.13 53.31 1wgr s LEU 53 Cb 0.00 -2.93 0.05 0.00 0.03 0.00 0.00 46.19 43.34 1wgr s LEU 53 CO 0.00 0.15 0.04 -0.69 0.23 0.00 0.00 176.35 176.08 1wgr s VAL 54 N -1.54 0.27 -0.05 -1.59 1.01 0.28 -2.54 120.40 116.24 1wgr s VAL 54 Ca 0.35 -0.15 -0.30 0.00 0.00 0.00 0.00 61.98 61.88 1wgr s VAL 54 Cb -0.13 -0.68 -0.03 0.00 0.00 0.00 0.00 36.38 35.55 1wgr s VAL 54 CO 0.28 -0.03 1.10 -1.83 0.00 0.00 0.00 175.10 174.61 1wgr s GLU 55 N 1.99 4.42 0.01 2.72 -1.05 0.19 0.18 118.70 127.17 1wgr s GLU 55 Ca 0.02 1.55 0.03 0.00 -0.15 0.00 0.00 54.97 56.41 1wgr s GLU 55 Cb -0.15 -3.51 -0.04 0.00 -0.44 0.00 0.00 34.13 30.00 1wgr s GLU 55 CO -0.07 -0.31 -0.03 0.00 0.95 0.00 0.00 175.26 175.80 1wgr s HIS 57 N -1.07 3.41 -0.66 0.00 3.76 -0.60 -1.40 115.29 118.74 1wgr s HIS 57 Ca 0.19 -2.86 -0.06 0.00 -0.15 0.00 0.00 55.06 52.18 1wgr s HIS 57 Cb -0.11 -3.04 -0.13 0.00 1.11 0.00 0.00 32.58 30.41 1wgr s HIS 57 CO 0.10 -0.84 2.65 -0.35 -0.85 0.00 0.00 174.74 175.45 1wgr n PRO 58 N 3.64 2.19 0.00 8.40 -0.04 -1.26 -1.07 135.00 146.86 1wgr n PRO 58 Ca 0.05 -1.30 0.00 0.00 -0.04 0.00 0.00 63.50 62.21 1wgr n PRO 58 Cb 0.37 -2.26 0.00 0.00 -0.04 0.00 0.00 33.50 31.57 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 3.32 -0.42 0.93 0.54 1.44 -1.26 -4.65 115.22 115.12 1wgr n HIS 59 Ca 0.47 0.00 0.11 0.00 -2.01 0.00 0.00 57.72 56.28 1wgr n HIS 59 Cb 0.41 0.08 0.04 0.00 0.12 0.00 0.00 29.99 30.65 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 -1.47 2.35 -3.66 2.39 4.77 -1.08 -4.97 117.00 115.32 1wgr n LEU 60 Ca 0.00 -0.87 -0.21 0.00 -0.03 0.00 0.00 56.01 54.91 1wgr n LEU 60 Cb 0.00 0.00 0.04 0.00 -2.33 0.00 0.00 43.42 41.13 1wgr n LEU 60 CO 0.00 0.42 -0.04 0.00 -1.33 0.00 0.00 177.39 176.43 1wgr n ALA 61 N 0.53 -2.02 -2.51 -1.18 0.00 -0.23 -4.99 120.51 110.11 1wgr n ALA 61 Ca 0.11 -0.15 -0.24 0.00 0.00 0.00 0.00 53.44 53.15 1wgr n ALA 61 Cb 0.49 -2.01 -0.09 0.00 0.00 0.00 0.00 19.45 17.84 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 -6.63 2.75 -0.23 0.00 2.96 -1.21 -4.99 118.68 111.34 1wgr s LEU 62 Ca 0.00 -0.92 -0.03 0.00 -0.22 0.00 0.00 54.13 52.96 1wgr s LEU 62 Cb -0.00 -1.27 0.10 0.00 0.50 0.00 0.00 46.19 45.52 1wgr s LEU 62 CO 0.80 0.03 0.23 -1.61 -1.32 0.00 0.00 176.35 174.48 1wgr s GLU 63 N -3.52 0.21 0.08 1.98 8.01 -1.26 -1.56 118.70 122.65 1wgr s GLU 63 Ca 0.30 0.09 0.08 0.00 0.01 0.00 0.00 54.97 55.45 1wgr s GLU 63 Cb -0.06 -1.11 -0.04 0.00 -4.31 0.00 0.00 34.13 28.62 1wgr s GLU 63 CO 0.16 -0.75 -0.19 0.50 0.01 0.00 0.00 175.26 174.99 1wgr s ARG 64 N 2.32 1.86 -0.13 1.61 3.52 -0.39 -4.99 118.95 122.74 1wgr s ARG 64 Ca 0.07 -1.11 -0.01 0.00 -0.13 0.00 0.00 55.73 54.55 1wgr s ARG 64 Cb -0.15 -2.11 -0.02 0.00 -1.56 0.00 0.00 34.95 31.10 1wgr s ARG 64 CO -0.18 0.50 -0.09 0.20 -0.81 0.00 0.00 175.30 174.93 1wgr s GLY 65 N -1.79 1.63 0.17 8.12 0.00 -1.26 0.57 107.32 114.75 1wgr s GLY 65 Ca 0.16 -0.86 0.06 0.00 0.00 0.00 0.00 44.72 44.07 1wgr s GLY 65 CO 0.07 -0.19 0.11 0.48 0.00 0.00 0.00 173.10 173.57 1wgr s LEU 66 N 0.24 3.69 0.86 0.66 2.34 -1.05 -4.97 118.68 120.46 1wgr s LEU 66 Ca -0.06 -0.19 -0.13 0.00 0.06 0.00 0.00 54.13 53.80 1wgr s LEU 66 Cb -0.15 -2.31 0.13 0.00 -0.56 0.00 0.00 46.19 43.30 1wgr s LEU 66 CO 0.04 0.07 1.23 -1.61 -1.06 0.00 0.00 176.35 175.02 1wgr s GLU 67 N -3.09 1.46 0.02 1.48 2.02 -1.26 -4.09 118.70 115.24 1wgr s GLU 67 Ca 0.30 -0.11 -0.28 0.00 0.02 0.00 0.00 54.97 54.91 1wgr s GLU 67 Cb -0.10 -1.92 -0.16 0.00 0.10 0.00 0.00 34.13 32.06 1wgr s GLU 67 CO 0.22 -1.90 1.17 0.38 0.02 0.00 0.00 175.26 175.16 1wgr h ASP 68 N -1.26 -0.82 -0.98 -0.19 2.03 -1.95 -3.00 116.42 110.24 1wgr h ASP 68 Ca -0.45 0.02 0.31 0.00 -0.73 0.00 0.00 57.03 56.17 1wgr h ASP 68 Cb 1.29 0.21 -0.18 0.00 -0.83 0.00 0.00 39.33 39.83 1wgr h ASP 68 CO 0.55 -0.45 0.20 1.12 -1.03 0.00 0.00 179.24 179.63 1wgr h HIS 69 N -1.23 0.26 -1.79 4.15 2.07 -1.96 -0.68 115.15 115.96 1wgr h HIS 69 Ca -0.10 0.06 -0.67 0.00 -2.85 0.00 0.00 60.37 56.81 1wgr h HIS 69 Cb 0.76 0.05 0.05 0.00 2.57 0.00 0.00 27.41 30.83 1wgr h HIS 69 CO 0.00 -0.42 0.63 0.39 -3.07 0.00 0.00 177.93 175.46 1wgr n GLU 70 N -5.39 1.40 -2.61 5.12 -0.58 -1.13 -4.67 120.64 112.78 1wgr n GLU 70 Ca 0.27 0.51 -0.43 0.00 -0.42 0.00 0.00 57.16 57.09 1wgr n GLU 70 Cb 0.90 -2.19 -0.02 0.00 -0.57 0.00 0.00 31.44 29.56 1wgr n GLU 70 CO 0.00 0.00 0.00 -1.12 -0.48 0.00 0.00 177.13 175.53 1wgr s SER 71 N 1.26 6.91 0.30 1.62 0.01 -1.26 -1.52 113.70 121.01 1wgr s SER 71 Ca 0.86 1.11 0.03 0.00 1.31 0.00 0.00 55.95 59.26 1wgr s SER 71 Cb -0.90 -2.54 0.76 0.00 0.21 0.00 0.00 66.02 63.55 1wgr s SER 71 CO 0.48 -0.89 1.62 -0.37 0.41 0.00 0.00 173.24 174.50 1wgr h VAL 72 N 5.73 0.21 0.46 3.43 -1.51 -1.81 0.84 116.25 123.61 1wgr h VAL 72 Ca -0.21 -0.05 -0.02 0.00 -1.23 0.00 0.00 66.70 65.19 1wgr h VAL 72 Cb 1.07 0.07 0.00 0.00 -2.13 0.00 0.00 31.29 30.30 1wgr h VAL 72 CO 1.03 0.02 -0.22 0.58 -1.23 0.00 0.00 177.57 177.75 1wgr h VAL 73 N 0.13 0.00 -0.64 7.19 2.07 -1.85 1.25 116.25 124.40 1wgr h VAL 73 Ca 0.58 -0.16 0.18 0.00 0.82 0.00 0.00 66.70 68.12 1wgr h VAL 73 Cb 1.22 0.00 -0.03 0.00 -1.52 0.00 0.00 31.29 30.97 1wgr h VAL 73 CO -0.74 0.00 0.79 -0.33 0.02 0.00 0.00 177.57 177.32 1wgr h GLU 74 N -0.78 0.00 0.08 1.57 5.08 -1.44 1.66 114.58 120.75 1wgr h GLU 74 Ca -0.06 0.00 -0.28 0.00 -1.00 0.00 0.00 59.36 58.01 1wgr h GLU 74 Cb 0.47 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.71 1wgr h GLU 74 CO 0.10 0.00 -1.50 0.28 -1.00 0.00 0.00 179.01 176.89 1wgr h VAL 75 N 0.00 0.90 0.00 3.13 2.07 0.97 -3.29 116.25 120.03 1wgr h VAL 75 Ca 0.30 -2.32 0.00 0.00 0.82 0.00 0.00 66.70 65.50 1wgr h VAL 75 Cb 1.89 2.53 0.00 0.00 -1.52 0.00 0.00 31.29 34.18 1wgr h VAL 75 CO -0.00 0.64 0.00 0.00 0.02 0.00 0.00 177.57 178.23 1wgr n GLN 76 N -3.96 0.39 0.06 1.57 10.64 0.43 -2.14 117.38 124.36 1wgr n GLN 76 Ca -0.29 0.06 0.05 0.00 -1.83 0.00 0.00 57.00 54.99 1wgr n GLN 76 Cb 0.87 -1.50 -0.05 0.00 -0.86 0.00 0.00 30.24 28.70 1wgr n GLN 76 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 1wgr n ALA 77 N -1.24 2.17 0.11 2.61 0.00 0.51 -3.81 120.51 120.86 1wgr n ALA 77 Ca 0.12 -0.42 -0.04 0.00 0.00 0.00 0.00 53.44 53.10 1wgr n ALA 77 Cb 0.16 -1.01 0.08 0.00 0.00 0.00 0.00 19.45 18.68 1wgr n ALA 77 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1wgr h ALA 78 N 1.66 0.77 -1.56 0.00 0.00 -1.50 -3.45 119.26 115.17 1wgr h ALA 78 Ca -0.10 -0.65 -0.65 0.00 0.00 0.00 0.00 54.91 53.51 1wgr h ALA 78 Cb 1.35 -0.11 0.10 0.00 0.00 0.00 0.00 17.79 19.13 1wgr h ALA 78 CO 0.03 0.88 -0.04 0.91 0.00 0.00 0.00 179.25 181.03 1wgr n TRP 79 N -3.70 0.71 -1.51 0.00 8.01 -1.23 -4.93 117.44 114.78 1wgr n TRP 79 Ca -0.01 0.80 -0.30 0.00 -1.31 0.00 0.00 57.50 56.67 1wgr n TRP 79 Cb 0.71 -2.16 0.22 0.00 -2.01 0.00 0.00 31.31 28.07 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 -0.99 -0.46 0.24 -0.99 0.04 -1.26 -5.04 135.00 126.54 1wgr s PRO 80 Ca 0.66 -0.31 -0.18 0.00 0.04 0.00 0.00 61.00 61.21 1wgr s PRO 80 Cb -0.84 -1.71 -0.08 0.00 0.04 0.00 0.00 34.50 31.91 1wgr s PRO 80 CO 0.57 -3.16 0.70 0.54 0.04 0.00 0.00 177.00 175.69 1wgr s VAL 81 N -3.48 4.64 0.00 -0.36 0.11 -1.26 -4.13 120.40 115.92 1wgr s VAL 81 Ca 0.74 1.12 0.00 0.00 -2.93 0.00 0.00 61.98 60.91 1wgr s VAL 81 Cb -0.06 -3.78 0.00 0.00 -1.53 0.00 0.00 36.38 31.02 1wgr s VAL 81 CO 0.55 0.11 0.00 0.61 -3.33 0.00 0.00 175.10 173.03 1wgr n GLY 82 N 0.44 2.65 3.67 6.54 0.00 -1.26 -5.00 105.19 112.23 1wgr n GLY 82 Ca -0.01 -0.61 -0.42 0.00 0.00 0.00 0.00 46.02 44.97 1wgr n GLY 82 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1wgr s GLY 83 N 0.00 1.46 -0.42 -0.02 0.00 -1.26 -4.86 107.32 102.23 1wgr s GLY 83 Ca 0.00 1.25 -0.06 0.00 0.00 0.00 0.00 44.72 45.91 1wgr s GLY 83 CO 0.00 3.25 3.20 1.22 0.00 0.00 0.00 173.10 180.77 1wgr n ASP 84 N 6.86 6.23 -4.30 1.64 8.00 -1.26 -4.85 116.55 128.87 1wgr n ASP 84 Ca 0.18 -2.76 -0.34 0.00 0.71 0.00 0.00 54.79 52.58 1wgr n ASP 84 Cb 0.41 -1.37 0.10 0.00 -0.02 0.00 0.00 41.12 40.24 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 2.07 -3.12 -3.74 -2.24 7.64 -1.26 -4.45 113.62 108.51 1wgr n SER 85 Ca 0.50 0.26 -0.05 0.00 1.01 0.00 0.00 58.87 60.59 1wgr n SER 85 Cb 0.68 -1.07 -0.01 0.00 -1.01 0.00 0.00 64.21 62.80 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 -3.18 1.46 0.11 1.43 1.04 -0.49 -4.97 118.95 114.35 1wgr s ARG 86 Ca 0.52 -0.82 0.03 0.00 -1.04 0.00 0.00 55.73 54.42 1wgr s ARG 86 Cb -0.19 0.49 -0.04 0.00 -2.04 0.00 0.00 34.95 33.17 1wgr s ARG 86 CO 0.71 -0.67 0.13 -0.06 -0.04 0.00 0.00 175.30 175.37 1wgr s PHE 87 N -3.42 3.24 -0.04 5.89 0.08 -1.22 0.94 117.98 123.44 1wgr s PHE 87 Ca 0.12 0.07 0.00 0.00 0.12 0.00 0.00 56.93 57.25 1wgr s PHE 87 Cb -0.03 -1.60 0.02 0.00 -0.57 0.00 0.00 43.02 40.84 1wgr s PHE 87 CO 0.05 0.53 -0.02 0.08 -0.10 0.00 0.00 175.22 175.75 1wgr s VAL 88 N -1.55 0.36 -0.29 -0.44 1.01 0.48 -0.47 120.40 119.50 1wgr s VAL 88 Ca 0.31 -0.00 -0.19 0.00 0.00 0.00 0.00 61.98 62.10 1wgr s VAL 88 Cb -0.11 -0.43 -0.02 0.00 0.00 0.00 0.00 36.38 35.82 1wgr s VAL 88 CO 0.24 0.19 0.57 0.12 0.00 0.00 0.00 175.10 176.23 1wgr s PHE 89 N 1.09 3.24 -0.12 5.22 5.36 -0.77 -0.56 117.98 131.44 1wgr s PHE 89 Ca -0.09 0.58 -0.14 0.00 -0.96 0.00 0.00 56.93 56.32 1wgr s PHE 89 Cb -0.14 -2.87 0.04 0.00 -0.34 0.00 0.00 43.02 39.71 1wgr s PHE 89 CO -0.01 -0.40 0.39 -0.98 -1.46 0.00 0.00 175.22 172.76 1wgr s ARG 90 N 2.47 0.51 0.46 10.12 1.70 -1.24 -4.51 118.95 128.45 1wgr s ARG 90 Ca 0.23 0.42 0.08 0.00 -0.47 0.00 0.00 55.73 55.99 1wgr s ARG 90 Cb -0.15 0.24 0.02 0.00 -0.57 0.00 0.00 34.95 34.49 1wgr s ARG 90 CO 0.11 -0.08 0.62 -1.59 -1.08 0.00 0.00 175.30 173.28 1wgr s LYS 91 N -0.07 2.72 -0.28 3.89 -2.85 -1.26 -3.89 119.74 118.00 1wgr s LYS 91 Ca -0.02 -1.25 0.00 0.00 -1.00 0.00 0.00 55.97 53.69 1wgr s LYS 91 Cb -0.03 -2.72 0.00 0.00 -2.06 0.00 0.00 37.83 33.02 1wgr s LYS 91 CO 0.01 -0.40 0.00 0.09 0.10 0.00 0.00 175.35 175.15 1wgr n ASN 92 N -1.96 -1.57 -4.72 0.03 4.13 -1.25 -4.83 115.26 105.09 1wgr n ASN 92 Ca 0.09 0.36 -0.42 0.00 1.68 0.00 0.00 54.58 56.30 1wgr n ASN 92 Cb 0.59 -1.51 -0.04 0.00 -1.54 0.00 0.00 39.78 37.29 1wgr n ASN 92 CO 0.00 0.00 0.00 0.72 0.28 0.00 0.00 177.26 178.26 1wgr s PHE 93 N -1.99 3.70 0.00 3.10 -0.12 -1.26 -4.80 117.98 116.61 1wgr s PHE 93 Ca 0.00 1.70 0.00 0.00 -0.05 0.00 0.00 56.93 58.58 1wgr s PHE 93 Cb 0.00 -3.08 0.00 0.00 -0.63 0.00 0.00 43.02 39.31 1wgr s PHE 93 CO 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 175.22 175.24 1wgr n ALA 94 N 3.52 0.16 -3.69 1.99 0.00 -1.26 -5.06 120.51 116.17 1wgr n ALA 94 Ca 0.04 0.00 -0.29 0.00 0.00 0.00 0.00 53.44 53.19 1wgr n ALA 94 Cb 0.50 0.00 -0.13 0.00 0.00 0.00 0.00 19.45 19.83 1wgr n ALA 94 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 1wgr s SER 95 N 0.15 3.55 0.48 0.00 1.04 -1.26 -5.03 113.70 112.63 1wgr s SER 95 Ca 0.00 -2.71 -0.22 0.00 0.48 0.00 0.00 55.95 53.50 1wgr s SER 95 Cb 0.00 -1.01 -0.07 0.00 0.10 0.00 0.00 66.02 65.04 1wgr s SER 95 CO 0.00 -0.25 1.18 -0.83 0.98 0.00 0.00 173.24 174.32 1wgr s GLY 96 N 0.26 2.77 -0.71 7.32 0.00 -1.26 -4.87 107.32 110.83 1wgr s GLY 96 Ca 0.19 0.96 -0.06 0.00 0.00 0.00 0.00 44.72 45.81 1wgr s GLY 96 CO -0.02 1.41 2.63 -1.55 0.00 0.00 0.00 173.10 175.57 1wgr n PRO 97 N -0.64 2.24 -1.16 2.90 -0.04 -1.26 -4.87 135.00 132.18 1wgr n PRO 97 Ca 0.08 -1.34 0.15 0.00 -0.04 0.00 0.00 63.50 62.34 1wgr n PRO 97 Cb 0.48 -2.30 -0.06 0.00 -0.04 0.00 0.00 33.50 31.59 1wgr n PRO 97 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1wgr n SER 98 N 3.39 -6.89 -1.14 3.54 7.64 -1.26 -5.02 113.62 113.88 1wgr n SER 98 Ca 0.48 0.89 0.14 0.00 1.01 0.00 0.00 58.87 61.39 1wgr n SER 98 Cb 0.39 -3.80 -0.06 0.00 -1.01 0.00 0.00 64.21 59.73 1wgr n SER 98 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1wgr n SER 99 N -3.95 -6.73 0.00 6.43 7.64 -1.26 -5.25 113.62 110.50 1wgr n SER 99 Ca -0.04 0.89 0.00 0.00 1.01 0.00 0.00 58.87 60.73 1wgr n SER 99 Cb 0.54 -3.75 0.00 0.00 -1.01 0.00 0.00 64.21 60.00 1wgr n SER 99 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64