#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wgr n SER 2 N 0.00 1.16 -4.81 1.61 3.41 -1.26 -5.07 113.62 108.66 1wgr n SER 2 Ca 0.00 0.16 -0.29 0.00 -0.26 0.00 0.00 58.87 58.47 1wgr n SER 2 Cb 0.00 -0.37 0.10 0.00 -0.26 0.00 0.00 64.21 63.68 1wgr n SER 2 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 1wgr s SER 3 N -5.93 4.25 0.00 4.04 0.01 -1.26 -5.07 113.70 109.74 1wgr s SER 3 Ca -0.04 1.13 0.00 0.00 1.31 0.00 0.00 55.95 58.34 1wgr s SER 3 Cb 0.01 -1.79 0.00 0.00 0.21 0.00 0.00 66.02 64.44 1wgr s SER 3 CO 0.06 -2.10 0.00 0.61 0.41 0.00 0.00 173.24 172.22 1wgr n GLY 4 N -2.33 0.84 2.61 3.44 0.00 -1.26 -4.98 105.19 103.52 1wgr n GLY 4 Ca 0.07 -0.01 -0.10 0.00 0.00 0.00 0.00 46.02 45.99 1wgr n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1wgr n SER 5 N 0.00 -0.02 -4.16 1.61 2.88 -1.26 -5.08 113.62 107.59 1wgr n SER 5 Ca 0.00 -2.77 -0.34 0.00 -1.33 0.00 0.00 58.87 54.43 1wgr n SER 5 Cb 0.00 0.16 -0.14 0.00 -0.75 0.00 0.00 64.21 63.47 1wgr n SER 5 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1wgr s SER 6 N -2.27 4.36 0.33 -3.46 0.01 -1.26 -5.05 113.70 106.36 1wgr s SER 6 Ca 0.27 -1.03 0.00 0.00 1.31 0.00 0.00 55.95 56.50 1wgr s SER 6 Cb 0.41 -1.64 0.00 0.00 0.21 0.00 0.00 66.02 65.00 1wgr s SER 6 CO -0.02 -0.16 0.00 0.61 0.41 0.00 0.00 173.24 174.08 1wgr n GLY 7 N 4.61 1.28 3.55 3.44 0.00 -1.26 -4.90 105.19 111.91 1wgr n GLY 7 Ca -0.16 -0.48 -0.07 0.00 0.00 0.00 0.00 46.02 45.31 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 0.59 1.07 1.61 0.52 -1.26 -5.12 118.95 116.37 1wgr s ARG 8 Ca 0.00 -0.15 -0.17 0.00 -0.52 0.00 0.00 55.73 54.89 1wgr s ARG 8 Cb 0.00 0.28 0.24 0.00 0.52 0.00 0.00 34.95 35.98 1wgr s ARG 8 CO 0.00 -0.25 1.22 -1.25 0.02 0.00 0.00 175.30 175.04 1wgr s PRO 9 N -2.46 -0.23 -0.33 3.54 0.04 -1.26 -4.96 135.00 129.33 1wgr s PRO 9 Ca 0.05 -0.23 -0.02 0.00 0.04 0.00 0.00 61.00 60.84 1wgr s PRO 9 Cb -0.01 -1.73 0.07 0.00 0.04 0.00 0.00 34.50 32.87 1wgr s PRO 9 CO -0.06 -3.03 0.06 -1.01 0.04 0.00 0.00 177.00 173.01 1wgr s HIS 10 N -3.45 3.36 -0.88 0.56 3.76 0.43 -4.97 115.29 114.10 1wgr s HIS 10 Ca 0.72 -2.00 -0.19 0.00 -0.15 0.00 0.00 55.06 53.43 1wgr s HIS 10 Cb -0.07 -2.44 0.12 0.00 1.11 0.00 0.00 32.58 31.30 1wgr s HIS 10 CO 0.54 -0.84 1.10 0.08 -0.85 0.00 0.00 174.74 174.77 1wgr s VAL 11 N 1.23 4.64 0.04 -0.90 1.01 -1.26 -1.46 120.40 123.70 1wgr s VAL 11 Ca -0.01 -1.35 -0.30 0.00 0.00 0.00 0.00 61.98 60.32 1wgr s VAL 11 Cb -0.20 -4.77 -0.05 0.00 0.00 0.00 0.00 36.38 31.36 1wgr s VAL 11 CO -0.02 -1.50 1.23 -0.69 0.00 0.00 0.00 175.10 174.12 1wgr s VAL 12 N 2.97 3.99 -0.55 2.92 1.01 -0.52 -4.81 120.40 125.42 1wgr s VAL 12 Ca 0.31 1.41 -0.17 0.00 0.00 0.00 0.00 61.98 63.53 1wgr s VAL 12 Cb -0.07 -3.90 0.11 0.00 0.00 0.00 0.00 36.38 32.52 1wgr s VAL 12 CO -0.06 0.08 0.56 -0.54 0.00 0.00 0.00 175.10 175.14 1wgr s LYS 13 N 1.36 3.01 -0.19 2.72 1.02 -1.26 -1.36 119.74 125.04 1wgr s LYS 13 Ca 0.59 -1.51 -0.14 0.00 0.02 0.00 0.00 55.97 54.93 1wgr s LYS 13 Cb -0.29 -4.26 -0.04 0.00 -0.52 0.00 0.00 37.83 32.71 1wgr s LYS 13 CO 0.28 -1.36 0.32 0.08 -0.92 0.00 0.00 175.35 173.76 1wgr s VAL 14 N 2.00 5.27 -0.05 3.17 1.01 0.38 -3.99 120.40 128.19 1wgr s VAL 14 Ca 0.06 0.58 -0.03 0.00 0.00 0.00 0.00 61.98 62.59 1wgr s VAL 14 Cb -0.27 -3.66 -0.04 0.00 0.00 0.00 0.00 36.38 32.41 1wgr s VAL 14 CO 0.05 0.32 0.11 -0.31 0.00 0.00 0.00 175.10 175.27 1wgr s TYR 15 N 0.91 3.42 -0.02 5.22 2.02 0.31 0.12 117.35 129.32 1wgr s TYR 15 Ca 0.17 0.33 -0.15 0.00 -0.37 0.00 0.00 57.07 57.04 1wgr s TYR 15 Cb -0.14 -1.82 -0.05 0.00 -0.40 0.00 0.00 41.96 39.55 1wgr s TYR 15 CO 0.06 0.61 0.40 0.45 -1.57 0.00 0.00 175.55 175.50 1wgr s SER 16 N -1.49 6.77 0.57 2.29 0.15 0.13 -1.97 113.70 120.15 1wgr s SER 16 Ca 0.21 0.92 0.31 0.00 0.70 0.00 0.00 55.95 58.08 1wgr s SER 16 Cb -0.12 -2.25 1.43 0.00 -1.71 0.00 0.00 66.02 63.37 1wgr s SER 16 CO 0.11 0.28 1.81 -0.33 1.20 0.00 0.00 173.24 176.31 1wgr h GLU 17 N 5.02 0.00 -0.18 5.44 5.08 -1.87 1.30 114.58 129.37 1wgr h GLU 17 Ca -0.50 0.00 -0.13 0.00 -1.00 0.00 0.00 59.36 57.73 1wgr h GLU 17 Cb 1.21 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.45 1wgr h GLU 17 CO 0.63 0.00 -0.43 -0.44 -1.00 0.00 0.00 179.01 177.77 1wgr h ASP 18 N 0.00 0.45 0.00 1.42 3.32 -1.94 -3.46 116.42 116.20 1wgr h ASP 18 Ca 0.35 -0.20 0.00 0.00 0.02 0.00 0.00 57.03 57.19 1wgr h ASP 18 Cb 1.68 -0.13 0.00 0.00 0.22 0.00 0.00 39.33 41.10 1wgr h ASP 18 CO -0.00 0.83 0.00 0.61 -1.72 0.00 0.00 179.24 178.95 1wgr n GLY 19 N -0.03 1.14 3.52 2.75 0.00 0.45 -5.13 105.19 107.89 1wgr n GLY 19 Ca -0.02 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.69 1wgr n GLY 19 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wgr n ALA 20 N 0.00 -1.99 -3.70 4.61 0.00 -1.22 -4.63 120.51 113.57 1wgr n ALA 20 Ca 0.00 -0.71 -0.27 0.00 0.00 0.00 0.00 53.44 52.47 1wgr n ALA 20 Cb 0.00 -1.97 -0.17 0.00 0.00 0.00 0.00 19.45 17.31 1wgr n ALA 20 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1wgr s ARG 22 N 1.96 2.22 0.23 0.00 0.52 0.33 -4.97 118.95 119.25 1wgr s ARG 22 Ca 0.00 -1.33 0.05 0.00 -0.52 0.00 0.00 55.73 53.94 1wgr s ARG 22 Cb -0.16 -2.18 -0.05 0.00 0.52 0.00 0.00 34.95 33.07 1wgr s ARG 22 CO -0.08 0.40 -0.06 -1.12 0.02 0.00 0.00 175.30 174.46 1wgr s SER 23 N -3.29 2.23 -0.11 0.23 0.01 -1.26 0.15 113.70 111.66 1wgr s SER 23 Ca 0.29 -1.14 -0.09 0.00 1.31 0.00 0.00 55.95 56.32 1wgr s SER 23 Cb -0.08 -0.07 0.03 0.00 0.21 0.00 0.00 66.02 66.12 1wgr s SER 23 CO 0.18 -0.37 0.28 0.68 0.41 0.00 0.00 173.24 174.42 1wgr s VAL 24 N -3.20 -0.01 -0.53 3.43 -7.23 -0.46 -4.93 120.40 107.46 1wgr s VAL 24 Ca 0.26 0.05 -0.19 0.00 -1.81 0.00 0.00 61.98 60.28 1wgr s VAL 24 Cb 0.03 -0.41 0.07 0.00 0.56 0.00 0.00 36.38 36.63 1wgr s VAL 24 CO 0.08 0.02 0.67 -1.61 -0.31 0.00 0.00 175.10 173.95 1wgr s GLU 25 N 0.54 3.11 0.33 4.82 2.02 -1.26 -1.43 118.70 126.83 1wgr s GLU 25 Ca -0.03 -0.96 0.04 0.00 0.02 0.00 0.00 54.97 54.04 1wgr s GLU 25 Cb -0.05 -4.14 -0.04 0.00 0.10 0.00 0.00 34.13 30.01 1wgr s GLU 25 CO -0.03 -1.33 0.15 0.14 0.02 0.00 0.00 175.26 174.21 1wgr s VAL 26 N 2.76 0.46 0.45 2.63 -7.23 -0.54 -4.95 120.40 113.99 1wgr s VAL 26 Ca 0.15 -2.00 0.05 0.00 -1.81 0.00 0.00 61.98 58.38 1wgr s VAL 26 Cb -0.20 -2.49 0.05 0.00 0.56 0.00 0.00 36.38 34.30 1wgr s VAL 26 CO 0.11 0.00 0.45 0.00 -0.31 0.00 0.00 175.10 175.35 1wgr n ALA 27 N -0.68 0.81 -2.25 1.32 0.00 -1.26 0.16 120.51 118.61 1wgr n ALA 27 Ca -0.01 -1.75 -0.43 0.00 0.00 0.00 0.00 53.44 51.25 1wgr n ALA 27 Cb 0.65 0.63 -0.00 0.00 0.00 0.00 0.00 19.45 20.73 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 -2.22 4.31 0.00 0.00 0.00 -1.26 -3.15 120.51 118.19 1wgr n ALA 28 Ca -0.13 -3.86 0.00 0.00 0.00 0.00 0.00 53.44 49.45 1wgr n ALA 28 Cb 0.50 -3.58 0.00 0.00 0.00 0.00 0.00 19.45 16.37 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 4.90 0.02 3.60 0.00 0.00 -1.26 -5.06 105.19 107.38 1wgr n GLY 29 Ca 0.50 -0.01 -0.41 0.00 0.00 0.00 0.00 46.02 46.10 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 -0.43 0.02 -3.53 4.61 0.00 -1.19 -4.78 120.51 115.21 1wgr n ALA 30 Ca 0.00 0.20 -0.22 0.00 0.00 0.00 0.00 53.44 53.42 1wgr n ALA 30 Cb 0.00 -2.05 0.02 0.00 0.00 0.00 0.00 19.45 17.42 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 -0.65 0.00 0.18 0.00 -2.24 -1.26 -3.10 114.28 107.21 1wgr n THR 31 Ca 0.10 -1.72 -0.16 0.00 -2.27 0.00 0.00 64.05 59.99 1wgr n THR 31 Cb 0.40 -0.29 -0.09 0.00 -2.10 0.00 0.00 70.33 68.25 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 0.50 -0.94 -0.52 6.98 0.00 -1.40 -2.50 119.26 121.37 1wgr h ALA 32 Ca -0.26 -0.12 0.08 0.00 0.00 0.00 0.00 54.91 54.60 1wgr h ALA 32 Cb 1.04 0.76 -0.10 0.00 0.00 0.00 0.00 17.79 19.49 1wgr h ALA 32 CO 0.40 -1.09 -0.46 -0.09 0.00 0.00 0.00 179.25 178.01 1wgr h ARG 33 N -0.80 -0.27 -0.95 0.00 1.12 -1.81 0.50 114.38 112.17 1wgr h ARG 33 Ca -0.02 0.02 0.37 0.00 -1.11 0.00 0.00 59.98 59.24 1wgr h ARG 33 Cb 0.77 0.06 -0.17 0.00 -0.01 0.00 0.00 29.97 30.62 1wgr h ARG 33 CO -0.19 -0.18 0.40 0.72 -3.11 0.00 0.00 179.97 177.62 1wgr n HIS 34 N -5.40 1.00 -0.03 2.20 8.25 -0.98 0.19 115.22 120.46 1wgr n HIS 34 Ca 0.00 1.13 -0.14 0.00 -0.26 0.00 0.00 57.72 58.45 1wgr n HIS 34 Cb 0.35 -1.46 -0.09 0.00 1.12 0.00 0.00 29.99 29.90 1wgr n HIS 34 CO 0.00 0.00 0.00 0.28 0.64 0.00 0.00 176.34 177.26 1wgr h VAL 35 N 0.00 1.43 -0.68 1.59 2.07 0.27 -2.55 116.25 118.39 1wgr h VAL 35 Ca 0.76 -1.48 0.13 0.00 0.82 0.00 0.00 66.70 66.93 1wgr h VAL 35 Cb 1.93 2.27 -0.09 0.00 -1.52 0.00 0.00 31.29 33.88 1wgr h VAL 35 CO -0.77 0.41 0.21 0.00 0.02 0.00 0.00 177.57 177.44 1wgr h GLU 37 N 0.35 -0.87 -0.26 0.00 4.39 0.29 0.87 114.58 119.34 1wgr h GLU 37 Ca 0.37 0.06 0.06 0.00 0.34 0.00 0.00 59.36 60.19 1wgr h GLU 37 Cb 0.55 0.20 -0.06 0.00 -0.10 0.00 0.00 28.75 29.34 1wgr h GLU 37 CO -0.41 -0.58 -0.15 0.52 -1.16 0.00 0.00 179.01 177.22 1wgr h MET 38 N -0.91 -0.13 -0.94 2.33 2.86 -0.92 0.04 114.93 117.27 1wgr h MET 38 Ca -0.06 0.01 0.06 0.00 -2.06 0.00 0.00 59.70 57.65 1wgr h MET 38 Cb 0.78 0.03 -0.06 0.00 0.06 0.00 0.00 31.60 32.41 1wgr h MET 38 CO -0.04 -0.08 0.61 -0.07 1.06 0.00 0.00 176.91 178.38 1wgr h LEU 39 N -0.13 0.95 -0.74 1.22 3.38 0.19 -0.57 115.31 119.62 1wgr h LEU 39 Ca 0.14 0.01 0.08 0.00 0.09 0.00 0.00 57.88 58.20 1wgr h LEU 39 Cb 0.34 -0.20 -0.07 0.00 0.09 0.00 0.00 40.66 40.83 1wgr h LEU 39 CO -0.34 0.61 0.40 0.58 0.09 0.00 0.00 178.44 179.78 1wgr h VAL 40 N 1.08 0.92 -3.46 1.22 2.07 0.27 -3.48 116.25 114.86 1wgr h VAL 40 Ca 0.41 -0.24 0.36 0.00 0.82 0.00 0.00 66.70 68.04 1wgr h VAL 40 Cb 0.19 0.15 -0.18 0.00 -1.52 0.00 0.00 31.29 29.93 1wgr h VAL 40 CO -0.16 0.13 -1.16 0.00 0.02 0.00 0.00 177.57 176.40 1wgr n GLN 41 N -4.79 -3.28 -1.84 1.57 6.02 -0.22 -5.00 117.38 109.84 1wgr n GLN 41 Ca 0.11 2.61 -0.02 0.00 -0.01 0.00 0.00 57.00 59.70 1wgr n GLN 41 Cb 0.23 -3.85 0.00 0.00 1.02 0.00 0.00 30.24 27.65 1wgr n GLN 41 CO 0.00 0.00 0.00 -2.13 -1.01 0.00 0.00 177.06 173.92 1wgr n ARG 42 N -4.33 -0.65 -0.93 -1.09 3.00 -1.26 -4.97 116.66 106.42 1wgr n ARG 42 Ca -0.08 0.94 -0.35 0.00 -0.00 0.00 0.00 57.85 58.36 1wgr n ARG 42 Cb 0.68 -2.49 0.07 0.00 0.00 0.00 0.00 32.46 30.72 1wgr n ARG 42 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1wgr n ALA 43 N -0.35 -4.62 -2.43 5.13 0.00 -1.26 -4.42 120.51 112.55 1wgr n ALA 43 Ca 0.03 -0.72 -0.04 0.00 0.00 0.00 0.00 53.44 52.71 1wgr n ALA 43 Cb 0.10 -1.33 -0.03 0.00 0.00 0.00 0.00 19.45 18.19 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 -2.93 -3.70 -0.07 0.00 8.25 -1.26 -5.01 115.22 110.51 1wgr n HIS 44 Ca 0.01 2.05 -0.05 0.00 -0.26 0.00 0.00 57.72 59.47 1wgr n HIS 44 Cb 0.56 -3.56 -0.02 0.00 1.12 0.00 0.00 29.99 28.10 1wgr n HIS 44 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1wgr n ALA 45 N 1.25 0.44 -0.37 -1.41 0.00 -1.26 -4.92 120.51 114.23 1wgr n ALA 45 Ca -0.28 -0.41 0.00 0.00 0.00 0.00 0.00 53.44 52.74 1wgr n ALA 45 Cb 0.44 0.02 0.00 0.00 0.00 0.00 0.00 19.45 19.90 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 -4.54 0.00 -4.22 0.00 4.32 -1.26 -4.50 117.00 106.80 1wgr n LEU 46 Ca -0.07 0.00 -0.35 0.00 -0.02 0.00 0.00 56.01 55.57 1wgr n LEU 46 Cb 0.26 0.00 -0.14 0.00 -1.62 0.00 0.00 43.42 41.92 1wgr n LEU 46 CO 0.11 0.00 -0.40 -0.55 -1.22 0.00 0.00 177.39 175.32 1wgr s SER 47 N -2.30 4.30 -0.09 -1.43 0.15 -1.26 -5.06 113.70 108.01 1wgr s SER 47 Ca 0.00 -0.78 -0.32 0.00 0.70 0.00 0.00 55.95 55.55 1wgr s SER 47 Cb 0.00 -1.68 0.13 0.00 -1.71 0.00 0.00 66.02 62.77 1wgr s SER 47 CO 0.00 -0.11 1.42 1.51 1.20 0.00 0.00 173.24 177.26 1wgr s ASP 48 N 1.36 -0.00 0.64 5.45 -4.77 -1.26 -5.17 116.67 112.92 1wgr s ASP 48 Ca 0.01 -0.01 -0.10 0.00 -3.30 0.00 0.00 52.55 49.15 1wgr s ASP 48 Cb -0.16 0.01 -0.01 0.00 -1.09 0.00 0.00 42.92 41.67 1wgr s ASP 48 CO -0.04 -0.03 1.02 -0.70 0.70 0.00 0.00 175.17 176.12 1wgr s GLU 49 N -2.03 3.18 0.05 2.11 2.12 -1.26 -5.00 118.70 117.87 1wgr s GLU 49 Ca 0.20 0.48 -0.22 0.00 0.36 0.00 0.00 54.97 55.78 1wgr s GLU 49 Cb 0.05 -2.10 -0.14 0.00 0.26 0.00 0.00 34.13 32.20 1wgr s GLU 49 CO -0.06 -0.76 1.49 1.15 -0.54 0.00 0.00 175.26 176.54 1wgr h THR 50 N -0.40 1.23 -3.07 -1.70 2.02 -2.00 -3.49 112.91 105.50 1wgr h THR 50 Ca -0.45 -0.73 0.33 0.00 0.77 0.00 0.00 66.41 66.33 1wgr h THR 50 Cb 1.23 1.55 -0.14 0.00 -1.74 0.00 0.00 68.15 69.04 1wgr h THR 50 CO 0.63 0.21 -0.89 0.79 0.37 0.00 0.00 175.52 176.62 1wgr n TRP 51 N -4.85 -3.42 -0.11 3.16 7.02 -1.26 -5.01 117.44 112.98 1wgr n TRP 51 Ca -0.06 1.81 0.00 0.00 -1.02 0.00 0.00 57.50 58.23 1wgr n TRP 51 Cb 0.18 -3.11 0.00 0.00 -2.42 0.00 0.00 31.31 25.96 1wgr n TRP 51 CO 0.00 0.00 0.00 0.41 -2.02 0.00 0.00 177.69 176.08 1wgr n GLY 52 N -4.14 -1.17 3.90 6.99 0.00 -1.03 -4.99 105.19 104.75 1wgr n GLY 52 Ca -0.05 -1.02 -0.24 0.00 0.00 0.00 0.00 46.02 44.72 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 4.12 -0.13 0.99 1.43 -1.26 -2.53 118.68 121.31 1wgr s LEU 53 Ca 0.00 0.00 -0.04 0.00 -1.03 0.00 0.00 54.13 53.06 1wgr s LEU 53 Cb 0.00 -2.69 0.05 0.00 0.03 0.00 0.00 46.19 43.58 1wgr s LEU 53 CO 0.00 0.00 0.07 -0.69 0.23 0.00 0.00 176.35 175.97 1wgr s VAL 54 N -1.89 -0.03 -0.55 -1.59 1.01 0.48 -2.64 120.40 115.19 1wgr s VAL 54 Ca 0.33 0.00 -0.28 0.00 0.00 0.00 0.00 61.98 62.04 1wgr s VAL 54 Cb -0.10 -0.47 0.00 0.00 0.00 0.00 0.00 36.38 35.81 1wgr s VAL 54 CO 0.27 -0.11 1.57 -1.83 0.00 0.00 0.00 175.10 174.99 1wgr s GLU 55 N 2.12 3.14 0.21 2.72 -1.05 0.34 0.19 118.70 126.37 1wgr s GLU 55 Ca 0.03 0.60 -0.22 0.00 -0.15 0.00 0.00 54.97 55.23 1wgr s GLU 55 Cb -0.15 -4.20 -0.08 0.00 -0.44 0.00 0.00 34.13 29.26 1wgr s GLU 55 CO -0.07 -2.12 0.75 0.00 0.95 0.00 0.00 175.26 174.77 1wgr s HIS 57 N -1.40 3.47 -0.68 0.00 3.76 -0.31 -0.86 115.29 119.27 1wgr s HIS 57 Ca 0.41 -2.67 -0.06 0.00 -0.15 0.00 0.00 55.06 52.59 1wgr s HIS 57 Cb -0.19 -3.16 -0.13 0.00 1.11 0.00 0.00 32.58 30.22 1wgr s HIS 57 CO 0.23 -0.88 2.64 -0.35 -0.85 0.00 0.00 174.74 175.52 1wgr n PRO 58 N 3.89 2.21 0.00 8.40 -0.04 -1.26 -0.84 135.00 147.36 1wgr n PRO 58 Ca 0.04 -1.32 0.00 0.00 -0.04 0.00 0.00 63.50 62.18 1wgr n PRO 58 Cb 0.39 -2.28 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 3.35 -0.37 0.88 0.54 1.44 -1.26 -4.56 115.22 115.25 1wgr n HIS 59 Ca 0.47 0.00 0.10 0.00 -2.01 0.00 0.00 57.72 56.28 1wgr n HIS 59 Cb 0.40 0.07 0.01 0.00 0.12 0.00 0.00 29.99 30.59 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 -1.42 1.98 -3.58 2.39 4.77 -1.08 -4.98 117.00 115.08 1wgr n LEU 60 Ca 0.00 -0.79 -0.21 0.00 -0.03 0.00 0.00 56.01 54.98 1wgr n LEU 60 Cb 0.00 0.00 0.05 0.00 -2.33 0.00 0.00 43.42 41.14 1wgr n LEU 60 CO 0.00 0.37 -0.02 0.00 -1.33 0.00 0.00 177.39 176.40 1wgr n ALA 61 N 0.09 -2.17 -2.43 -1.18 0.00 -0.02 -5.00 120.51 109.80 1wgr n ALA 61 Ca 0.09 -0.11 -0.22 0.00 0.00 0.00 0.00 53.44 53.20 1wgr n ALA 61 Cb 0.43 -2.96 -0.10 0.00 0.00 0.00 0.00 19.45 16.82 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 -6.38 2.58 -0.19 0.00 2.96 -1.21 -4.97 118.68 111.46 1wgr s LEU 62 Ca 0.14 -1.05 -0.04 0.00 -0.22 0.00 0.00 54.13 52.96 1wgr s LEU 62 Cb -0.03 -0.92 0.09 0.00 0.50 0.00 0.00 46.19 45.83 1wgr s LEU 62 CO 0.79 -0.08 0.22 -1.61 -1.32 0.00 0.00 176.35 174.36 1wgr s GLU 63 N -3.58 0.18 0.03 1.98 8.01 -1.26 -1.16 118.70 122.90 1wgr s GLU 63 Ca 0.28 0.27 0.09 0.00 0.01 0.00 0.00 54.97 55.61 1wgr s GLU 63 Cb -0.02 -1.06 -0.03 0.00 -4.31 0.00 0.00 34.13 28.71 1wgr s GLU 63 CO 0.12 -0.61 -0.26 0.50 0.01 0.00 0.00 175.26 175.02 1wgr s ARG 64 N 2.33 1.85 -0.09 1.61 6.06 -1.00 -4.96 118.95 124.75 1wgr s ARG 64 Ca 0.06 -1.08 -0.01 0.00 -2.50 0.00 0.00 55.73 52.21 1wgr s ARG 64 Cb -0.15 -1.98 -0.03 0.00 0.06 0.00 0.00 34.95 32.84 1wgr s ARG 64 CO -0.11 0.52 -0.05 0.20 -2.50 0.00 0.00 175.30 173.35 1wgr s GLY 65 N -1.12 1.72 0.41 8.12 0.00 -1.26 0.13 107.32 115.32 1wgr s GLY 65 Ca 0.11 -0.86 0.08 0.00 0.00 0.00 0.00 44.72 44.05 1wgr s GLY 65 CO 0.01 -0.49 0.31 0.48 0.00 0.00 0.00 173.10 173.41 1wgr s LEU 66 N -0.50 3.32 0.00 0.66 2.34 -1.08 -4.98 118.68 118.43 1wgr s LEU 66 Ca 0.08 -0.83 0.00 0.00 0.06 0.00 0.00 54.13 53.44 1wgr s LEU 66 Cb -0.12 -1.87 0.01 0.00 -0.56 0.00 0.00 46.19 43.65 1wgr s LEU 66 CO 0.02 -0.59 0.06 -0.62 -1.06 0.00 0.00 176.35 174.15 1wgr n GLU 67 N -1.43 0.82 0.22 1.48 1.02 -1.26 -4.35 120.64 117.13 1wgr n GLU 67 Ca 0.02 -0.19 0.11 0.00 -0.02 0.00 0.00 57.16 57.08 1wgr n GLU 67 Cb 0.62 -0.03 0.18 0.00 -0.02 0.00 0.00 31.44 32.19 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 -0.01 0.00 -0.03 1.62 2.03 -1.96 -2.87 116.42 115.21 1wgr h ASP 68 Ca -0.02 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.28 1wgr h ASP 68 Cb 0.08 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.58 1wgr h ASP 68 CO 0.02 0.04 0.00 0.00 -1.03 0.00 0.00 179.24 178.27 1wgr n HIS 69 N -3.11 0.03 -3.56 4.15 1.44 -1.26 -4.44 115.22 108.47 1wgr n HIS 69 Ca 0.04 -0.01 -0.39 0.00 -2.01 0.00 0.00 57.72 55.34 1wgr n HIS 69 Cb 0.54 0.00 -0.11 0.00 0.12 0.00 0.00 29.99 30.54 1wgr n HIS 69 CO 0.00 0.00 0.00 -1.21 -2.81 0.00 0.00 176.34 172.32 1wgr s GLU 70 N -1.97 3.79 -0.38 -1.40 0.41 -1.08 -5.04 118.70 113.02 1wgr s GLU 70 Ca 0.39 -0.42 -0.29 0.00 -0.41 0.00 0.00 54.97 54.24 1wgr s GLU 70 Cb 0.19 -3.71 0.01 0.00 -1.78 0.00 0.00 34.13 28.84 1wgr s GLU 70 CO 0.31 -0.28 1.26 0.45 -0.49 0.00 0.00 175.26 176.51 1wgr s SER 71 N 1.74 6.60 0.29 -0.19 0.15 -1.26 -1.56 113.70 119.47 1wgr s SER 71 Ca 0.07 0.87 0.03 0.00 0.70 0.00 0.00 55.95 57.63 1wgr s SER 71 Cb -0.16 -2.54 0.69 0.00 -1.71 0.00 0.00 66.02 62.29 1wgr s SER 71 CO 0.11 -1.20 1.71 -0.37 1.20 0.00 0.00 173.24 174.69 1wgr h VAL 72 N 6.15 0.54 0.87 4.45 -1.51 -1.81 0.73 116.25 125.68 1wgr h VAL 72 Ca -0.25 -0.16 -0.04 0.00 -1.23 0.00 0.00 66.70 65.02 1wgr h VAL 72 Cb 1.08 0.04 0.01 0.00 -2.13 0.00 0.00 31.29 30.29 1wgr h VAL 72 CO 1.07 0.08 -0.42 0.58 -1.23 0.00 0.00 177.57 177.66 1wgr h VAL 73 N 0.46 0.03 -0.99 7.19 2.07 -1.90 1.62 116.25 124.73 1wgr h VAL 73 Ca 0.54 -0.12 0.19 0.00 0.82 0.00 0.00 66.70 68.13 1wgr h VAL 73 Cb 0.97 0.03 -0.11 0.00 -1.52 0.00 0.00 31.29 30.67 1wgr h VAL 73 CO -0.49 0.00 0.59 -0.33 0.02 0.00 0.00 177.57 177.36 1wgr h GLU 74 N -1.29 0.70 0.00 1.57 5.08 -1.56 1.79 114.58 120.87 1wgr h GLU 74 Ca -0.12 -0.04 -0.15 0.00 -1.00 0.00 0.00 59.36 58.05 1wgr h GLU 74 Cb 0.90 -0.16 -0.02 0.00 0.50 0.00 0.00 28.75 29.97 1wgr h GLU 74 CO 0.20 0.46 -0.71 0.28 -1.00 0.00 0.00 179.01 178.24 1wgr h VAL 75 N 0.72 1.39 0.00 3.13 2.07 0.66 0.34 116.25 124.56 1wgr h VAL 75 Ca 0.58 -2.52 -0.19 0.00 0.82 0.00 0.00 66.70 65.39 1wgr h VAL 75 Cb 0.92 2.40 -0.03 0.00 -1.52 0.00 0.00 31.29 33.07 1wgr h VAL 75 CO -0.40 0.69 -0.89 -0.61 0.02 0.00 0.00 177.57 176.38 1wgr h GLN 76 N 0.00 0.00 0.00 1.57 4.15 0.82 -2.34 115.11 119.32 1wgr h GLN 76 Ca -0.01 -0.01 -0.23 0.00 0.77 0.00 0.00 58.65 59.18 1wgr h GLN 76 Cb 1.35 0.00 -0.04 0.00 0.21 0.00 0.00 27.48 29.00 1wgr h GLN 76 CO 0.09 0.89 -1.23 0.00 -1.93 0.00 0.00 178.83 176.66 1wgr h ALA 77 N 1.10 0.53 0.00 3.38 0.00 0.25 -3.22 119.26 121.29 1wgr h ALA 77 Ca -0.01 -1.07 -0.07 0.00 0.00 0.00 0.00 54.91 53.76 1wgr h ALA 77 Cb 1.58 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 19.45 1wgr h ALA 77 CO 0.12 1.32 -0.31 0.00 0.00 0.00 0.00 179.25 180.37 1wgr h ALA 78 N 1.05 0.94 -2.38 0.00 0.00 -0.91 -3.45 119.26 114.51 1wgr h ALA 78 Ca -0.11 -0.28 -0.59 0.00 0.00 0.00 0.00 54.91 53.93 1wgr h ALA 78 Cb 1.82 -0.05 0.16 0.00 0.00 0.00 0.00 17.79 19.73 1wgr h ALA 78 CO 0.11 0.39 -0.37 0.91 0.00 0.00 0.00 179.25 180.29 1wgr n TRP 79 N -3.38 -0.54 -1.55 0.00 8.01 -0.89 -4.93 117.44 114.15 1wgr n TRP 79 Ca 0.01 0.49 -0.30 0.00 -1.31 0.00 0.00 57.50 56.39 1wgr n TRP 79 Cb 0.52 -1.98 0.09 0.00 -2.01 0.00 0.00 31.31 27.93 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 -1.93 2.02 0.15 -0.99 0.04 -1.26 -5.03 135.00 128.00 1wgr s PRO 80 Ca 0.67 0.61 -0.25 0.00 0.04 0.00 0.00 61.00 62.07 1wgr s PRO 80 Cb -0.49 -1.91 -0.08 0.00 0.04 0.00 0.00 34.50 32.06 1wgr s PRO 80 CO 0.56 -1.66 0.77 0.54 0.04 0.00 0.00 177.00 177.25 1wgr s VAL 81 N -3.17 4.41 0.00 -0.36 0.11 -1.26 -4.08 120.40 116.05 1wgr s VAL 81 Ca 0.61 1.69 0.00 0.00 -2.93 0.00 0.00 61.98 61.35 1wgr s VAL 81 Cb -0.14 -4.13 0.00 0.00 -1.53 0.00 0.00 36.38 30.57 1wgr s VAL 81 CO 0.54 0.51 0.00 0.61 -3.33 0.00 0.00 175.10 173.43 1wgr n GLY 82 N 1.68 2.84 3.64 6.54 0.00 -1.26 -5.02 105.19 113.61 1wgr n GLY 82 Ca -0.05 -0.73 -0.43 0.00 0.00 0.00 0.00 46.02 44.81 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 1.35 -0.74 -0.02 0.00 -1.26 -4.87 107.32 101.78 1wgr s GLY 83 Ca 0.00 0.70 -0.07 0.00 0.00 0.00 0.00 44.72 45.34 1wgr s GLY 83 CO 0.00 3.04 3.26 1.22 0.00 0.00 0.00 173.10 180.62 1wgr n ASP 84 N 7.93 6.86 -4.67 1.64 9.92 -1.26 -4.81 116.55 132.16 1wgr n ASP 84 Ca 0.18 -2.59 -0.44 0.00 -0.53 0.00 0.00 54.79 51.42 1wgr n ASP 84 Cb 0.44 -1.46 -0.02 0.00 -0.64 0.00 0.00 41.12 39.44 1wgr n ASP 84 CO 0.00 0.00 0.00 -1.20 0.13 0.00 0.00 177.20 176.13 1wgr n SER 85 N 2.81 2.62 -4.35 -2.24 7.64 -1.26 -4.42 113.62 114.43 1wgr n SER 85 Ca 0.59 1.16 -0.27 0.00 1.01 0.00 0.00 58.87 61.36 1wgr n SER 85 Cb 0.59 -1.43 -0.09 0.00 -1.01 0.00 0.00 64.21 62.28 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 -0.92 1.94 -0.33 1.43 1.70 -0.04 -4.94 118.95 117.79 1wgr s ARG 86 Ca 0.64 -2.17 -0.07 0.00 -0.47 0.00 0.00 55.73 53.65 1wgr s ARG 86 Cb -0.63 -0.92 0.03 0.00 -0.57 0.00 0.00 34.95 32.86 1wgr s ARG 86 CO 0.54 -0.38 0.12 -0.06 -1.08 0.00 0.00 175.30 174.44 1wgr s PHE 87 N -3.13 3.22 -0.19 5.89 0.08 -1.26 0.23 117.98 122.83 1wgr s PHE 87 Ca 0.23 -1.20 -0.10 0.00 0.12 0.00 0.00 56.93 55.98 1wgr s PHE 87 Cb 0.04 -2.30 -0.05 0.00 -0.57 0.00 0.00 43.02 40.14 1wgr s PHE 87 CO 0.12 -0.67 0.13 0.08 -0.10 0.00 0.00 175.22 174.79 1wgr s VAL 88 N 1.46 5.42 -0.35 -0.44 1.01 0.49 -0.53 120.40 127.46 1wgr s VAL 88 Ca 0.00 0.19 -0.20 0.00 0.00 0.00 0.00 61.98 61.98 1wgr s VAL 88 Cb -0.19 -3.46 -0.00 0.00 0.00 0.00 0.00 36.38 32.73 1wgr s VAL 88 CO 0.03 0.46 0.59 0.12 0.00 0.00 0.00 175.10 176.31 1wgr s PHE 89 N 0.18 3.17 0.05 5.22 5.36 -0.83 0.18 117.98 131.31 1wgr s PHE 89 Ca 0.09 0.31 0.04 0.00 -0.96 0.00 0.00 56.93 56.41 1wgr s PHE 89 Cb -0.11 -3.05 -0.02 0.00 -0.34 0.00 0.00 43.02 39.49 1wgr s PHE 89 CO -0.01 -0.58 -0.11 1.03 -1.46 0.00 0.00 175.22 174.09 1wgr s ARG 90 N 2.59 0.70 -0.09 10.12 0.52 -1.05 -4.34 118.95 127.40 1wgr s ARG 90 Ca 0.22 -0.77 0.19 0.00 -0.52 0.00 0.00 55.73 54.86 1wgr s ARG 90 Cb -0.15 -0.61 -0.29 0.00 0.52 0.00 0.00 34.95 34.42 1wgr s ARG 90 CO 0.14 0.14 0.31 0.36 0.02 0.00 0.00 175.30 176.26 1wgr n LYS 91 N 1.62 0.71 -3.06 3.54 2.85 -1.26 -2.46 118.16 120.10 1wgr n LYS 91 Ca -0.20 -0.12 -0.16 0.00 -1.05 0.00 0.00 58.31 56.77 1wgr n LYS 91 Cb 0.55 -1.49 -0.04 0.00 -0.65 0.00 0.00 35.03 33.40 1wgr n LYS 91 CO 0.00 0.00 0.00 0.09 -0.05 0.00 0.00 177.40 177.44 1wgr n ASN 92 N -2.41 -1.72 -4.89 -5.58 3.02 -1.26 -4.51 115.26 97.92 1wgr n ASN 92 Ca -0.14 -2.74 -0.34 0.00 -0.03 0.00 0.00 54.58 51.33 1wgr n ASN 92 Cb 0.76 0.54 -0.05 0.00 -0.61 0.00 0.00 39.78 40.42 1wgr n ASN 92 CO 0.00 0.00 0.00 0.72 -2.62 0.00 0.00 177.26 175.36 1wgr s PHE 93 N 0.22 3.57 -0.39 3.10 -0.12 -1.26 -4.68 117.98 118.42 1wgr s PHE 93 Ca 0.32 0.49 -0.14 0.00 -0.05 0.00 0.00 56.93 57.55 1wgr s PHE 93 Cb 0.08 -1.92 0.02 0.00 -0.63 0.00 0.00 43.02 40.56 1wgr s PHE 93 CO -0.14 0.64 0.45 0.00 -0.05 0.00 0.00 175.22 176.12 1wgr n ALA 94 N 1.17 -3.06 -3.34 1.99 0.00 -1.26 -4.98 120.51 111.02 1wgr n ALA 94 Ca -0.12 0.95 -0.36 0.00 0.00 0.00 0.00 53.44 53.91 1wgr n ALA 94 Cb 0.53 -2.98 -0.13 0.00 0.00 0.00 0.00 19.45 16.86 1wgr n ALA 94 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1wgr s SER 95 N -2.27 4.66 0.00 0.00 0.15 -1.26 -5.10 113.70 109.88 1wgr s SER 95 Ca 0.20 -0.43 0.00 0.00 0.70 0.00 0.00 55.95 56.42 1wgr s SER 95 Cb -0.05 -1.81 0.00 0.00 -1.71 0.00 0.00 66.02 62.45 1wgr s SER 95 CO 0.76 -0.06 0.00 0.61 1.20 0.00 0.00 173.24 175.75 1wgr n GLY 96 N 4.83 -0.02 2.79 9.45 0.00 -1.26 -4.77 105.19 116.22 1wgr n GLY 96 Ca -0.17 -1.31 -0.39 0.00 0.00 0.00 0.00 46.02 44.15 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 0.00 2.33 -3.39 1.61 -0.04 -1.26 -4.66 135.00 129.59 1wgr n PRO 97 Ca 0.00 -2.08 -0.22 0.00 -0.04 0.00 0.00 63.50 61.16 1wgr n PRO 97 Cb 0.00 -2.95 -0.09 0.00 -0.04 0.00 0.00 33.50 30.42 1wgr n PRO 97 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1wgr s SER 98 N 3.78 1.79 1.06 3.54 0.15 -1.26 -5.14 113.70 117.62 1wgr s SER 98 Ca 0.53 -1.92 -0.13 0.00 0.70 0.00 0.00 55.95 55.13 1wgr s SER 98 Cb 0.14 0.17 0.22 0.00 -1.71 0.00 0.00 66.02 64.84 1wgr s SER 98 CO 0.00 -0.27 1.07 -0.55 1.20 0.00 0.00 173.24 174.70 1wgr s SER 99 N 1.18 2.01 0.00 5.45 0.15 -1.26 -5.06 113.70 116.17 1wgr s SER 99 Ca 0.19 1.30 0.00 0.00 0.70 0.00 0.00 55.95 58.14 1wgr s SER 99 Cb -0.17 -2.01 0.00 0.00 -1.71 0.00 0.00 66.02 62.13 1wgr s SER 99 CO -0.02 -3.53 0.00 0.61 1.20 0.00 0.00 173.24 171.50