#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 -1.32 -3.57 1.61 2.88 -1.26 -5.10 113.62 106.85 1wgr n SER 2 Ca 0.00 0.43 -0.23 0.00 -1.33 0.00 0.00 58.87 57.75 1wgr n SER 2 Cb 0.00 1.47 -0.16 0.00 -0.75 0.00 0.00 64.21 64.78 1wgr n SER 2 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 1wgr s SER 3 N -2.00 1.89 0.30 -3.46 0.15 -1.26 -5.08 113.70 104.24 1wgr s SER 3 Ca 0.00 -0.41 0.00 0.00 0.70 0.00 0.00 55.95 56.24 1wgr s SER 3 Cb 0.00 0.00 0.00 0.00 -1.71 0.00 0.00 66.02 64.31 1wgr s SER 3 CO 0.00 -0.33 0.00 0.61 1.20 0.00 0.00 173.24 174.72 1wgr n GLY 4 N 5.30 0.63 1.82 9.45 0.00 -1.26 -4.88 105.19 116.25 1wgr n GLY 4 Ca -0.06 -1.11 0.00 0.00 0.00 0.00 0.00 46.02 44.85 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 3.16 -3.07 -4.98 1.61 2.88 -1.26 -4.85 113.62 107.11 1wgr n SER 5 Ca 0.00 0.73 -0.20 0.00 -1.33 0.00 0.00 58.87 58.07 1wgr n SER 5 Cb 0.00 2.97 -0.01 0.00 -0.75 0.00 0.00 64.21 66.42 1wgr n SER 5 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 1wgr s SER 6 N -2.00 6.11 0.00 -3.46 1.04 -1.26 -5.01 113.70 109.12 1wgr s SER 6 Ca 0.00 -0.08 0.00 0.00 0.48 0.00 0.00 55.95 56.35 1wgr s SER 6 Cb 0.00 -1.49 0.00 0.00 0.10 0.00 0.00 66.02 64.63 1wgr s SER 6 CO 0.00 -0.29 0.00 0.61 0.98 0.00 0.00 173.24 174.54 1wgr n GLY 7 N -1.56 -1.34 3.39 7.32 0.00 -1.26 -5.04 105.19 106.71 1wgr n GLY 7 Ca -0.04 -2.09 -0.23 0.00 0.00 0.00 0.00 46.02 43.66 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 1.43 1.06 1.61 0.52 -1.26 -5.15 118.95 117.16 1wgr s ARG 8 Ca 0.00 -1.53 -0.17 0.00 -0.52 0.00 0.00 55.73 53.51 1wgr s ARG 8 Cb 0.00 -1.54 0.23 0.00 0.52 0.00 0.00 34.95 34.16 1wgr s ARG 8 CO 0.00 0.31 1.21 -1.25 0.02 0.00 0.00 175.30 175.59 1wgr s PRO 9 N -3.00 -0.08 -0.36 3.54 0.04 -1.26 -4.99 135.00 128.88 1wgr s PRO 9 Ca 0.21 -0.17 -0.09 0.00 0.04 0.00 0.00 61.00 60.99 1wgr s PRO 9 Cb -0.06 -1.74 0.03 0.00 0.04 0.00 0.00 34.50 32.78 1wgr s PRO 9 CO 0.09 -2.94 0.17 -1.01 0.04 0.00 0.00 177.00 173.36 1wgr s HIS 10 N -3.43 3.25 -0.84 0.56 3.76 0.45 -4.98 115.29 114.07 1wgr s HIS 10 Ca 0.71 -1.16 -0.18 0.00 -0.15 0.00 0.00 55.06 54.28 1wgr s HIS 10 Cb -0.08 -2.40 0.14 0.00 1.11 0.00 0.00 32.58 31.36 1wgr s HIS 10 CO 0.54 -0.69 0.99 0.08 -0.85 0.00 0.00 174.74 174.81 1wgr s VAL 11 N 1.49 4.89 0.09 -0.90 1.01 -1.26 -1.30 120.40 124.41 1wgr s VAL 11 Ca 0.01 -1.59 -0.30 0.00 0.00 0.00 0.00 61.98 60.10 1wgr s VAL 11 Cb -0.19 -4.67 -0.05 0.00 0.00 0.00 0.00 36.38 31.46 1wgr s VAL 11 CO 0.05 -1.36 0.95 -0.69 0.00 0.00 0.00 175.10 174.05 1wgr s VAL 12 N 2.29 4.58 -0.43 2.92 1.01 -1.10 -4.90 120.40 124.76 1wgr s VAL 12 Ca 0.26 2.04 -0.10 0.00 0.00 0.00 0.00 61.98 64.18 1wgr s VAL 12 Cb -0.09 -4.31 0.08 0.00 0.00 0.00 0.00 36.38 32.06 1wgr s VAL 12 CO -0.06 0.29 0.29 -0.54 0.00 0.00 0.00 175.10 175.08 1wgr s LYS 13 N 0.17 2.63 -0.15 2.72 1.02 -1.26 -1.89 119.74 122.99 1wgr s LYS 13 Ca 0.47 -1.48 -0.11 0.00 0.02 0.00 0.00 55.97 54.87 1wgr s LYS 13 Cb -0.23 -3.84 -0.05 0.00 -0.52 0.00 0.00 37.83 33.19 1wgr s LYS 13 CO 0.29 -0.99 0.21 0.08 -0.92 0.00 0.00 175.35 174.02 1wgr s VAL 14 N 1.44 5.37 -0.02 3.17 1.01 0.13 -3.94 120.40 127.55 1wgr s VAL 14 Ca 0.03 0.37 0.01 0.00 0.00 0.00 0.00 61.98 62.40 1wgr s VAL 14 Cb -0.24 -3.53 -0.03 0.00 0.00 0.00 0.00 36.38 32.58 1wgr s VAL 14 CO 0.02 0.48 -0.03 -0.31 0.00 0.00 0.00 175.10 175.26 1wgr s TYR 15 N -0.07 3.00 0.02 5.22 1.51 -0.31 -0.47 117.35 126.24 1wgr s TYR 15 Ca 0.14 0.04 -0.00 0.00 -1.01 0.00 0.00 57.07 56.24 1wgr s TYR 15 Cb -0.12 -1.67 -0.04 0.00 -0.11 0.00 0.00 41.96 40.01 1wgr s TYR 15 CO 0.03 0.41 0.13 0.45 -1.11 0.00 0.00 175.55 175.45 1wgr s SER 16 N -1.28 5.94 0.16 2.29 0.15 0.29 -1.93 113.70 119.32 1wgr s SER 16 Ca 0.17 0.19 -0.30 0.00 0.70 0.00 0.00 55.95 56.71 1wgr s SER 16 Cb -0.11 -1.75 -0.05 0.00 -1.71 0.00 0.00 66.02 62.39 1wgr s SER 16 CO 0.07 0.24 1.51 -0.62 1.20 0.00 0.00 173.24 175.64 1wgr n GLU 17 N 0.88 -0.42 -0.34 5.44 1.02 -1.26 0.14 120.64 126.10 1wgr n GLU 17 Ca -0.11 1.48 0.18 0.00 -0.02 0.00 0.00 57.16 58.70 1wgr n GLU 17 Cb 0.52 -2.18 0.36 0.00 -0.02 0.00 0.00 31.44 30.12 1wgr n GLU 17 CO 0.00 0.00 0.00 0.38 1.18 0.00 0.00 177.13 178.69 1wgr h ASP 18 N 0.00 -0.28 0.00 1.62 3.04 -1.95 -3.44 116.42 115.41 1wgr h ASP 18 Ca 0.17 0.27 0.00 0.00 -3.24 0.00 0.00 57.03 54.23 1wgr h ASP 18 Cb 0.41 0.43 0.00 0.00 -1.04 0.00 0.00 39.33 39.13 1wgr h ASP 18 CO -0.93 -0.37 0.00 0.61 -2.04 0.00 0.00 179.24 176.52 1wgr n GLY 19 N -1.44 1.41 3.63 7.15 0.00 0.37 -5.10 105.19 111.20 1wgr n GLY 19 Ca 0.26 0.00 -0.56 0.00 0.00 0.00 0.00 46.02 45.72 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 -1.18 -2.96 4.61 0.00 -1.25 -4.41 120.51 115.32 1wgr n ALA 20 Ca 0.00 0.49 -0.33 0.00 0.00 0.00 0.00 53.44 53.59 1wgr n ALA 20 Cb 0.00 -2.06 -0.13 0.00 0.00 0.00 0.00 19.45 17.27 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 0.29 0.64 0.02 0.00 1.70 0.37 -5.00 118.95 116.97 1wgr s ARG 22 Ca -0.05 -0.69 0.08 0.00 -0.47 0.00 0.00 55.73 54.60 1wgr s ARG 22 Cb -0.14 -0.52 -0.02 0.00 -0.57 0.00 0.00 34.95 33.69 1wgr s ARG 22 CO 0.04 0.12 -0.25 -1.54 -1.08 0.00 0.00 175.30 172.59 1wgr s SER 23 N -1.28 2.93 0.07 -2.89 1.04 -1.26 0.17 113.70 112.49 1wgr s SER 23 Ca -0.04 -0.52 0.08 0.00 0.48 0.00 0.00 55.95 55.94 1wgr s SER 23 Cb -0.08 -0.29 -0.03 0.00 0.10 0.00 0.00 66.02 65.72 1wgr s SER 23 CO 0.01 0.26 -0.21 0.68 0.98 0.00 0.00 173.24 174.96 1wgr s VAL 24 N -0.71 1.72 -0.31 5.02 -7.23 -0.79 -4.98 120.40 113.12 1wgr s VAL 24 Ca 0.10 -1.35 -0.25 0.00 -1.81 0.00 0.00 61.98 58.67 1wgr s VAL 24 Cb -0.10 -1.52 0.01 0.00 0.56 0.00 0.00 36.38 35.33 1wgr s VAL 24 CO 0.01 0.11 0.88 -1.61 -0.31 0.00 0.00 175.10 174.18 1wgr s GLU 25 N -1.48 4.00 0.17 4.82 2.02 -1.26 -2.72 118.70 124.25 1wgr s GLU 25 Ca 0.07 0.76 0.01 0.00 0.02 0.00 0.00 54.97 55.83 1wgr s GLU 25 Cb -0.09 -3.73 -0.04 0.00 0.10 0.00 0.00 34.13 30.37 1wgr s GLU 25 CO 0.03 -0.74 0.04 0.14 0.02 0.00 0.00 175.26 174.74 1wgr s VAL 26 N 3.17 0.44 0.42 2.63 -7.23 -0.42 -4.99 120.40 114.41 1wgr s VAL 26 Ca 0.37 -1.96 0.03 0.00 -1.81 0.00 0.00 61.98 58.61 1wgr s VAL 26 Cb -0.14 -2.16 -0.03 0.00 0.56 0.00 0.00 36.38 34.61 1wgr s VAL 26 CO 0.13 -0.40 0.10 0.00 -0.31 0.00 0.00 175.10 174.61 1wgr s ALA 27 N -3.82 3.06 -1.06 1.32 0.00 -1.26 0.17 121.76 120.17 1wgr s ALA 27 Ca 0.26 -1.21 -0.25 0.00 0.00 0.00 0.00 51.96 50.76 1wgr s ALA 27 Cb 0.07 0.60 -0.16 0.00 0.00 0.00 0.00 23.12 23.63 1wgr s ALA 27 CO 0.05 -0.28 1.98 0.00 0.00 0.00 0.00 175.76 177.51 1wgr n ALA 28 N -0.94 1.27 0.00 0.00 0.00 -1.26 -2.35 120.51 117.22 1wgr n ALA 28 Ca -0.08 -2.73 0.00 0.00 0.00 0.00 0.00 53.44 50.63 1wgr n ALA 28 Cb 0.66 -3.46 0.00 0.00 0.00 0.00 0.00 19.45 16.65 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 5.78 -0.24 3.39 0.00 0.00 -1.26 -5.02 105.19 107.86 1wgr n GLY 29 Ca 0.44 -0.00 -0.41 0.00 0.00 0.00 0.00 46.02 46.04 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 -2.05 -2.49 4.61 0.00 -0.99 -4.98 120.51 114.60 1wgr n ALA 30 Ca 0.00 0.13 -0.28 0.00 0.00 0.00 0.00 53.44 53.29 1wgr n ALA 30 Cb 0.00 -1.66 -0.03 0.00 0.00 0.00 0.00 19.45 17.75 1wgr n ALA 30 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1wgr s THR 31 N -1.57 1.63 0.41 0.00 -4.23 -1.26 -4.14 115.64 106.47 1wgr s THR 31 Ca 0.62 -1.65 0.12 0.00 -1.18 0.00 0.00 61.69 59.60 1wgr s THR 31 Cb -0.60 -2.28 0.32 0.00 1.34 0.00 0.00 72.50 71.29 1wgr s THR 31 CO 0.60 0.00 1.96 0.00 -0.54 0.00 0.00 174.62 176.63 1wgr h ALA 32 N 1.00 1.95 -0.22 3.99 0.00 0.87 -0.79 119.26 126.06 1wgr h ALA 32 Ca -0.40 -0.01 -0.04 0.00 0.00 0.00 0.00 54.91 54.47 1wgr h ALA 32 Cb 1.30 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.97 1wgr h ALA 32 CO 0.63 -0.10 -0.01 -0.09 0.00 0.00 0.00 179.25 179.69 1wgr h ARG 33 N 0.51 0.40 -0.41 0.00 9.65 -1.77 -2.55 114.38 120.20 1wgr h ARG 33 Ca 0.31 -0.13 0.05 0.00 -1.10 0.00 0.00 59.98 59.12 1wgr h ARG 33 Cb 0.55 -0.03 -0.08 0.00 -1.39 0.00 0.00 29.97 29.01 1wgr h ARG 33 CO -0.10 0.59 -0.54 0.45 2.80 0.00 0.00 179.97 183.17 1wgr h HIS 34 N 0.16 -1.63 0.02 2.20 3.86 -1.46 0.42 115.15 118.71 1wgr h HIS 34 Ca 0.06 0.08 0.02 0.00 -1.16 0.00 0.00 60.37 59.37 1wgr h HIS 34 Cb 0.41 0.77 -0.05 0.00 1.06 0.00 0.00 27.41 29.60 1wgr h HIS 34 CO 0.04 -0.48 -0.52 0.28 0.86 0.00 0.00 177.93 178.10 1wgr h VAL 35 N -0.39 0.00 -0.89 2.45 2.07 -1.49 1.19 116.25 119.19 1wgr h VAL 35 Ca 0.09 0.00 0.17 0.00 0.82 0.00 0.00 66.70 67.77 1wgr h VAL 35 Cb 0.60 0.00 -0.16 0.00 -1.52 0.00 0.00 31.29 30.20 1wgr h VAL 35 CO -0.60 0.00 -0.26 0.00 0.02 0.00 0.00 177.57 176.73 1wgr h GLU 37 N -0.01 0.92 0.00 0.00 4.39 0.15 0.78 114.58 120.81 1wgr h GLU 37 Ca 0.40 -0.15 -0.02 0.00 0.34 0.00 0.00 59.36 59.93 1wgr h GLU 37 Cb 0.64 -0.16 -0.00 0.00 -0.10 0.00 0.00 28.75 29.13 1wgr h GLU 37 CO -0.92 0.76 -0.09 0.52 -1.16 0.00 0.00 179.01 178.12 1wgr h MET 38 N 0.88 0.00 0.00 2.33 2.86 1.02 0.31 114.93 122.32 1wgr h MET 38 Ca 0.21 0.00 -0.05 0.00 -2.06 0.00 0.00 59.70 57.80 1wgr h MET 38 Cb 0.16 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.81 1wgr h MET 38 CO -0.02 0.09 -0.61 -0.07 1.06 0.00 0.00 176.91 177.36 1wgr h LEU 39 N 0.00 0.00 -0.73 1.22 3.38 0.29 -3.37 115.31 116.10 1wgr h LEU 39 Ca -0.00 -0.14 0.15 0.00 0.09 0.00 0.00 57.88 57.98 1wgr h LEU 39 Cb 0.41 0.00 -0.10 0.00 0.09 0.00 0.00 40.66 41.06 1wgr h LEU 39 CO 0.01 0.89 0.25 -0.37 0.09 0.00 0.00 178.44 179.31 1wgr h VAL 40 N -1.00 0.61 -4.01 1.22 -1.51 0.56 -3.48 116.25 108.64 1wgr h VAL 40 Ca -0.08 -0.13 0.00 0.00 -1.23 0.00 0.00 66.70 65.27 1wgr h VAL 40 Cb 0.64 0.21 0.00 0.00 -2.13 0.00 0.00 31.29 30.01 1wgr h VAL 40 CO -0.05 0.07 -0.75 0.00 -1.23 0.00 0.00 177.57 175.61 1wgr n GLN 41 N -5.06 -4.05 0.00 5.19 6.02 0.10 -5.00 117.38 114.57 1wgr n GLN 41 Ca 0.14 3.04 0.00 0.00 -0.01 0.00 0.00 57.00 60.17 1wgr n GLN 41 Cb 0.42 -3.68 0.00 0.00 1.02 0.00 0.00 30.24 28.00 1wgr n GLN 41 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 1wgr n ARG 42 N 1.42 0.00 0.00 -1.09 5.12 -1.26 -5.03 116.66 115.81 1wgr n ARG 42 Ca 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.92 1wgr n ARG 42 Cb 0.00 0.00 0.00 0.00 -1.16 0.00 0.00 32.46 31.30 1wgr n ARG 42 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1wgr n ALA 43 N 0.00 0.00 -0.20 7.54 0.00 -1.26 -4.35 120.51 122.24 1wgr n ALA 43 Ca 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 53.44 53.35 1wgr n ALA 43 Cb 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.38 1wgr n ALA 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1wgr h HIS 44 N 0.00 -1.25 -6.75 0.00 6.17 -2.01 -3.45 115.15 107.86 1wgr h HIS 44 Ca 0.00 0.07 -0.49 0.00 0.71 0.00 0.00 60.37 60.67 1wgr h HIS 44 Cb 0.00 0.61 0.00 0.00 2.52 0.00 0.00 27.41 30.54 1wgr h HIS 44 CO 0.00 -0.29 -1.11 0.00 0.71 0.00 0.00 177.93 177.23 1wgr n ALA 45 N -3.08 -2.79 0.48 5.26 0.00 -1.26 -4.86 120.51 114.26 1wgr n ALA 45 Ca -0.00 -0.24 -0.19 0.00 0.00 0.00 0.00 53.44 53.00 1wgr n ALA 45 Cb 0.21 -0.78 -0.09 0.00 0.00 0.00 0.00 19.45 18.79 1wgr n ALA 45 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1wgr h LEU 46 N -0.16 -1.04 0.00 0.00 7.12 -1.98 -3.45 115.31 115.81 1wgr h LEU 46 Ca -0.64 0.04 0.00 0.00 0.13 0.00 0.00 57.88 57.41 1wgr h LEU 46 Cb 1.41 0.27 0.00 0.00 -0.53 0.00 0.00 40.66 41.81 1wgr h LEU 46 CO 0.36 -0.72 0.00 -1.20 -0.13 0.00 0.00 178.44 176.75 1wgr n SER 47 N -5.44 0.00 -1.00 1.25 7.64 -1.26 -5.13 113.62 109.68 1wgr n SER 47 Ca -0.15 0.00 0.03 0.00 1.01 0.00 0.00 58.87 59.75 1wgr n SER 47 Cb 0.49 0.00 -0.01 0.00 -1.01 0.00 0.00 64.21 63.68 1wgr n SER 47 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 1wgr n ASP 48 N -1.55 -6.01 -4.93 6.43 8.00 -1.26 -4.90 116.55 112.32 1wgr n ASP 48 Ca 0.00 0.20 -0.26 0.00 0.71 0.00 0.00 54.79 55.45 1wgr n ASP 48 Cb 0.00 -0.57 0.01 0.00 -0.02 0.00 0.00 41.12 40.54 1wgr n ASP 48 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1wgr s GLU 49 N -0.29 2.24 0.19 -1.24 0.41 -1.26 -5.10 118.70 113.65 1wgr s GLU 49 Ca 0.00 -2.00 -0.29 0.00 -0.41 0.00 0.00 54.97 52.28 1wgr s GLU 49 Cb 0.00 -2.17 -0.08 0.00 -1.78 0.00 0.00 34.13 30.10 1wgr s GLU 49 CO 0.00 -0.70 0.89 0.95 -0.49 0.00 0.00 175.26 175.91 1wgr s THR 50 N -2.78 4.24 0.20 3.63 -4.23 -1.26 -5.05 115.64 110.39 1wgr s THR 50 Ca 0.37 1.96 -0.08 0.00 -1.18 0.00 0.00 61.69 62.77 1wgr s THR 50 Cb -0.03 -4.27 -0.02 0.00 1.34 0.00 0.00 72.50 69.53 1wgr s THR 50 CO 0.23 0.47 0.29 0.26 -0.54 0.00 0.00 174.62 175.34 1wgr s TRP 51 N -0.94 0.59 -0.05 3.99 0.52 -1.26 -4.65 118.94 117.14 1wgr s TRP 51 Ca 0.40 -0.92 -0.31 0.00 0.02 0.00 0.00 56.10 55.29 1wgr s TRP 51 Cb -0.25 -0.13 0.12 0.00 -1.15 0.00 0.00 33.47 32.07 1wgr s TRP 51 CO 0.30 -0.77 1.34 0.20 0.02 0.00 0.00 176.95 178.04 1wgr s GLY 52 N -3.03 -0.33 0.08 0.98 0.00 -1.21 -4.96 107.32 98.84 1wgr s GLY 52 Ca 0.24 0.51 -0.04 0.00 0.00 0.00 0.00 44.72 45.44 1wgr s GLY 52 CO 0.06 2.58 0.30 1.08 0.00 0.00 0.00 173.10 177.12 1wgr s LEU 53 N -3.35 4.32 -0.14 0.66 1.43 -1.26 -3.52 118.68 116.82 1wgr s LEU 53 Ca 0.21 0.50 -0.03 0.00 -1.03 0.00 0.00 54.13 53.78 1wgr s LEU 53 Cb 0.04 -3.02 0.05 0.00 0.03 0.00 0.00 46.19 43.28 1wgr s LEU 53 CO -0.04 0.15 0.04 -0.69 0.23 0.00 0.00 176.35 176.04 1wgr s VAL 54 N -1.51 0.26 0.18 -1.59 1.01 -0.04 -1.99 120.40 116.73 1wgr s VAL 54 Ca 0.35 -0.19 -0.30 0.00 0.00 0.00 0.00 61.98 61.84 1wgr s VAL 54 Cb -0.13 -0.70 -0.08 0.00 0.00 0.00 0.00 36.38 35.47 1wgr s VAL 54 CO 0.23 -0.07 1.24 -1.83 0.00 0.00 0.00 175.10 174.67 1wgr s GLU 55 N 1.99 4.44 0.02 2.72 -1.05 0.86 0.19 118.70 127.87 1wgr s GLU 55 Ca 0.02 1.94 0.06 0.00 -0.15 0.00 0.00 54.97 56.84 1wgr s GLU 55 Cb -0.15 -3.23 -0.03 0.00 -0.44 0.00 0.00 34.13 30.28 1wgr s GLU 55 CO -0.07 -0.17 -0.17 0.00 0.95 0.00 0.00 175.26 175.80 1wgr s HIS 57 N -0.88 3.45 -0.69 0.00 3.76 -0.46 -1.43 115.29 119.04 1wgr s HIS 57 Ca 0.14 -2.71 -0.06 0.00 -0.15 0.00 0.00 55.06 52.28 1wgr s HIS 57 Cb -0.11 -3.15 -0.13 0.00 1.11 0.00 0.00 32.58 30.31 1wgr s HIS 57 CO 0.04 -0.87 2.64 -0.35 -0.85 0.00 0.00 174.74 175.35 1wgr n PRO 58 N 3.77 2.22 0.00 8.40 -0.04 -1.26 -1.03 135.00 147.06 1wgr n PRO 58 Ca 0.05 -1.33 0.00 0.00 -0.04 0.00 0.00 63.50 62.18 1wgr n PRO 58 Cb 0.38 -2.28 0.00 0.00 -0.04 0.00 0.00 33.50 31.56 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 3.36 -0.40 0.93 0.54 1.44 -1.26 -4.67 115.22 115.15 1wgr n HIS 59 Ca 0.47 0.00 0.11 0.00 -2.01 0.00 0.00 57.72 56.29 1wgr n HIS 59 Cb 0.40 0.08 0.03 0.00 0.12 0.00 0.00 29.99 30.62 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 -1.45 2.26 -3.66 2.39 4.77 -1.08 -4.97 117.00 115.25 1wgr n LEU 60 Ca 0.00 -0.84 -0.21 0.00 -0.03 0.00 0.00 56.01 54.93 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 0.40 -0.02 0.00 -1.33 0.00 0.00 177.39 176.45 1wgr n ALA 61 N 0.40 -1.96 -2.51 -1.18 0.00 -0.20 -4.99 120.51 110.08 1wgr n ALA 61 Ca 0.10 -0.11 -0.24 0.00 0.00 0.00 0.00 53.44 53.19 1wgr n ALA 61 Cb 0.48 -2.27 -0.10 0.00 0.00 0.00 0.00 19.45 17.56 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 -6.67 2.74 -0.20 0.00 2.96 -1.21 -4.98 118.68 111.32 1wgr s LEU 62 Ca 0.06 -0.87 -0.04 0.00 -0.22 0.00 0.00 54.13 53.05 1wgr s LEU 62 Cb -0.03 -1.30 0.09 0.00 0.50 0.00 0.00 46.19 45.45 1wgr s LEU 62 CO 0.80 0.05 0.22 -1.61 -1.32 0.00 0.00 176.35 174.48 1wgr s GLU 63 N -3.35 0.19 -0.05 1.98 8.01 -1.26 -1.35 118.70 122.87 1wgr s GLU 63 Ca 0.28 0.19 0.05 0.00 0.01 0.00 0.00 54.97 55.50 1wgr s GLU 63 Cb -0.06 -1.23 -0.02 0.00 -4.31 0.00 0.00 34.13 28.50 1wgr s GLU 63 CO 0.15 -0.66 -0.19 0.50 0.01 0.00 0.00 175.26 175.08 1wgr s ARG 64 N 2.32 2.46 -0.03 1.61 6.06 -0.58 -4.94 118.95 125.85 1wgr s ARG 64 Ca 0.07 -0.78 -0.03 0.00 -2.50 0.00 0.00 55.73 52.49 1wgr s ARG 64 Cb -0.16 -2.28 -0.04 0.00 0.06 0.00 0.00 34.95 32.54 1wgr s ARG 64 CO -0.12 0.55 0.15 0.20 -2.50 0.00 0.00 175.30 173.58 1wgr s GLY 65 N -0.56 2.14 0.12 8.12 0.00 -1.26 -0.10 107.32 115.78 1wgr s GLY 65 Ca 0.08 -0.77 0.09 0.00 0.00 0.00 0.00 44.72 44.12 1wgr s GLY 65 CO 0.01 -0.63 -0.21 0.48 0.00 0.00 0.00 173.10 172.75 1wgr s LEU 66 N -1.75 2.34 0.00 0.66 2.34 -0.84 -4.95 118.68 116.48 1wgr s LEU 66 Ca 0.24 -0.74 -0.11 0.00 0.06 0.00 0.00 54.13 53.58 1wgr s LEU 66 Cb -0.12 -0.90 0.16 0.00 -0.56 0.00 0.00 46.19 44.77 1wgr s LEU 66 CO 0.15 0.04 0.79 -0.62 -1.06 0.00 0.00 176.35 175.66 1wgr n GLU 67 N 0.84 -1.27 0.10 1.48 1.02 -1.26 -4.00 120.64 117.55 1wgr n GLU 67 Ca -0.18 -1.23 -0.11 0.00 -0.02 0.00 0.00 57.16 55.62 1wgr n GLU 67 Cb 0.54 -0.91 -0.07 0.00 -0.02 0.00 0.00 31.44 30.98 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 -1.39 -0.26 -0.93 1.62 2.03 -1.92 -3.17 116.42 112.39 1wgr h ASP 68 Ca -0.27 -0.27 0.27 0.00 -0.73 0.00 0.00 57.03 56.04 1wgr h ASP 68 Cb 0.76 0.07 -0.15 0.00 -0.83 0.00 0.00 39.33 39.17 1wgr h ASP 68 CO 0.18 0.22 0.34 1.12 -1.03 0.00 0.00 179.24 180.07 1wgr h HIS 69 N -0.85 0.52 -1.40 4.15 2.07 -1.96 -1.82 115.15 115.85 1wgr h HIS 69 Ca -0.03 0.05 -0.70 0.00 -2.85 0.00 0.00 60.37 56.84 1wgr h HIS 69 Cb 0.51 -0.08 0.08 0.00 2.57 0.00 0.00 27.41 30.49 1wgr h HIS 69 CO 0.06 -0.23 0.00 0.39 -3.07 0.00 0.00 177.93 175.08 1wgr n GLU 70 N -5.20 0.49 -3.22 5.12 -0.58 -1.20 -4.59 120.64 111.48 1wgr n GLU 70 Ca 0.26 0.18 -0.43 0.00 -0.42 0.00 0.00 57.16 56.75 1wgr n GLU 70 Cb 0.82 -1.55 -0.08 0.00 -0.57 0.00 0.00 31.44 30.06 1wgr n GLU 70 CO 0.00 0.00 0.00 0.45 -0.48 0.00 0.00 177.13 177.10 1wgr s SER 71 N -0.25 6.27 0.33 1.62 0.15 -1.26 0.44 113.70 121.00 1wgr s SER 71 Ca 0.77 -0.42 0.12 0.00 0.70 0.00 0.00 55.95 57.12 1wgr s SER 71 Cb -1.01 -2.27 1.02 0.00 -1.71 0.00 0.00 66.02 62.05 1wgr s SER 71 CO 0.55 -0.65 1.68 -0.37 1.20 0.00 0.00 173.24 175.64 1wgr h VAL 72 N 5.78 0.35 0.45 4.45 -1.51 -1.83 0.99 116.25 124.93 1wgr h VAL 72 Ca -0.26 -0.13 -0.02 0.00 -1.23 0.00 0.00 66.70 65.06 1wgr h VAL 72 Cb 1.11 -0.05 0.00 0.00 -2.13 0.00 0.00 31.29 30.22 1wgr h VAL 72 CO 0.83 0.07 -0.22 0.58 -1.23 0.00 0.00 177.57 177.60 1wgr h VAL 73 N 0.37 0.00 -1.01 7.19 2.07 -1.92 1.64 116.25 124.60 1wgr h VAL 73 Ca 0.70 -0.18 0.25 0.00 0.82 0.00 0.00 66.70 68.30 1wgr h VAL 73 Cb 1.53 0.00 -0.13 0.00 -1.52 0.00 0.00 31.29 31.18 1wgr h VAL 73 CO -0.58 0.00 0.59 -0.33 0.02 0.00 0.00 177.57 177.27 1wgr h GLU 74 N -0.78 0.54 0.01 1.57 4.39 -1.49 1.80 114.58 120.61 1wgr h GLU 74 Ca -0.06 -0.03 -0.19 0.00 0.34 0.00 0.00 59.36 59.41 1wgr h GLU 74 Cb 0.46 -0.12 -0.02 0.00 -0.10 0.00 0.00 28.75 28.97 1wgr h GLU 74 CO 0.10 0.35 -0.89 0.28 -1.16 0.00 0.00 179.01 177.69 1wgr h VAL 75 N 0.55 1.59 -0.06 3.13 2.07 0.10 -2.51 116.25 121.12 1wgr h VAL 75 Ca 0.65 -2.91 -0.18 0.00 0.82 0.00 0.00 66.70 65.08 1wgr h VAL 75 Cb 1.28 2.60 -0.01 0.00 -1.52 0.00 0.00 31.29 33.64 1wgr h VAL 75 CO -0.49 0.84 -0.73 -0.61 0.02 0.00 0.00 177.57 176.60 1wgr h GLN 76 N 0.03 0.34 -0.10 1.57 4.15 1.01 -3.02 115.11 119.08 1wgr h GLN 76 Ca -0.02 -0.28 -0.14 0.00 0.77 0.00 0.00 58.65 58.97 1wgr h GLN 76 Cb 1.56 0.06 -0.01 0.00 0.21 0.00 0.00 27.48 29.30 1wgr h GLN 76 CO 0.12 0.93 -0.56 0.00 -1.93 0.00 0.00 178.83 177.39 1wgr h ALA 77 N 0.99 0.86 -0.80 3.38 0.00 0.23 -2.95 119.26 120.97 1wgr h ALA 77 Ca -0.03 -0.52 0.04 0.00 0.00 0.00 0.00 54.91 54.41 1wgr h ALA 77 Cb 1.30 -0.09 -0.05 0.00 0.00 0.00 0.00 17.79 18.95 1wgr h ALA 77 CO 0.12 0.70 0.50 0.00 0.00 0.00 0.00 179.25 180.57 1wgr h ALA 78 N 1.17 1.07 -1.28 0.00 0.00 -1.33 -3.43 119.26 115.47 1wgr h ALA 78 Ca 0.00 -0.02 -0.65 0.00 0.00 0.00 0.00 54.91 54.24 1wgr h ALA 78 Cb 1.06 -0.24 0.11 0.00 0.00 0.00 0.00 17.79 18.72 1wgr h ALA 78 CO 0.09 0.27 -0.32 0.91 0.00 0.00 0.00 179.25 180.20 1wgr n TRP 79 N -4.63 0.05 -1.52 0.00 8.01 -1.11 -4.92 117.44 113.31 1wgr n TRP 79 Ca 0.10 0.90 -0.30 0.00 -1.31 0.00 0.00 57.50 56.89 1wgr n TRP 79 Cb 0.13 -2.05 0.21 0.00 -2.01 0.00 0.00 31.31 27.59 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 -1.11 -0.26 -0.26 -0.99 0.04 -1.26 -5.01 135.00 126.14 1wgr s PRO 80 Ca 0.63 -0.24 -0.17 0.00 0.04 0.00 0.00 61.00 61.26 1wgr s PRO 80 Cb -0.87 -1.72 -0.03 0.00 0.04 0.00 0.00 34.50 31.91 1wgr s PRO 80 CO 0.57 -3.04 0.47 0.54 0.04 0.00 0.00 177.00 175.58 1wgr s VAL 81 N -3.46 5.10 0.00 -0.36 0.11 -1.26 -4.34 120.40 116.19 1wgr s VAL 81 Ca 0.72 0.79 0.00 0.00 -2.93 0.00 0.00 61.98 60.56 1wgr s VAL 81 Cb -0.07 -3.79 0.00 0.00 -1.53 0.00 0.00 36.38 30.99 1wgr s VAL 81 CO 0.54 0.11 0.00 0.61 -3.33 0.00 0.00 175.10 173.04 1wgr n GLY 82 N 4.44 2.72 3.62 6.54 0.00 -1.26 -5.07 105.19 116.18 1wgr n GLY 82 Ca -0.05 -0.60 -0.43 0.00 0.00 0.00 0.00 46.02 44.93 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 0.98 -0.97 -0.02 0.00 -1.26 -4.84 107.32 101.21 1wgr s GLY 83 Ca 0.00 0.68 -0.06 0.00 0.00 0.00 0.00 44.72 45.34 1wgr s GLY 83 CO 0.00 3.37 2.18 1.22 0.00 0.00 0.00 173.10 179.87 1wgr n ASP 84 N 9.56 5.25 -4.65 1.64 8.00 -1.26 -4.84 116.55 130.24 1wgr n ASP 84 Ca 0.23 -2.34 -0.35 0.00 0.71 0.00 0.00 54.79 53.04 1wgr n ASP 84 Cb 0.45 -1.13 0.10 0.00 -0.02 0.00 0.00 41.12 40.51 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 4.15 0.86 -3.34 -2.24 7.64 -1.26 -4.44 113.62 114.99 1wgr n SER 85 Ca 0.47 0.66 -0.13 0.00 1.01 0.00 0.00 58.87 60.89 1wgr n SER 85 Cb 0.14 -1.46 -0.04 0.00 -1.01 0.00 0.00 64.21 61.84 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 -3.57 1.88 -0.21 1.43 1.04 -0.52 -4.97 118.95 114.03 1wgr s ARG 86 Ca 0.75 -1.65 -0.02 0.00 -1.04 0.00 0.00 55.73 53.76 1wgr s ARG 86 Cb -0.33 0.46 -0.00 0.00 -2.04 0.00 0.00 34.95 33.04 1wgr s ARG 86 CO 0.49 -0.79 -0.09 -0.06 -0.04 0.00 0.00 175.30 174.81 1wgr s PHE 87 N -3.13 2.90 -0.17 5.89 0.08 -1.25 0.78 117.98 123.07 1wgr s PHE 87 Ca 0.28 -1.11 -0.09 0.00 0.12 0.00 0.00 56.93 56.14 1wgr s PHE 87 Cb -0.01 -2.04 -0.05 0.00 -0.57 0.00 0.00 43.02 40.35 1wgr s PHE 87 CO 0.17 -0.60 0.12 0.08 -0.10 0.00 0.00 175.22 174.89 1wgr s VAL 88 N 1.37 5.30 -0.31 -0.44 1.01 0.50 -1.16 120.40 126.66 1wgr s VAL 88 Ca 0.05 0.14 -0.19 0.00 0.00 0.00 0.00 61.98 61.98 1wgr s VAL 88 Cb -0.14 -3.38 -0.01 0.00 0.00 0.00 0.00 36.38 32.85 1wgr s VAL 88 CO -0.05 0.49 0.59 0.12 0.00 0.00 0.00 175.10 176.25 1wgr s PHE 89 N -0.01 3.21 0.02 5.22 5.36 -0.81 -0.86 117.98 130.11 1wgr s PHE 89 Ca 0.09 0.49 -0.10 0.00 -0.96 0.00 0.00 56.93 56.45 1wgr s PHE 89 Cb -0.11 -2.95 0.01 0.00 -0.34 0.00 0.00 43.02 39.63 1wgr s PHE 89 CO -0.00 -0.47 0.21 -0.98 -1.46 0.00 0.00 175.22 172.52 1wgr s ARG 90 N 2.53 0.65 -0.14 10.12 1.70 -1.23 -4.40 118.95 128.17 1wgr s ARG 90 Ca 0.23 -0.50 0.16 0.00 -0.47 0.00 0.00 55.73 55.16 1wgr s ARG 90 Cb -0.15 0.27 -0.23 0.00 -0.57 0.00 0.00 34.95 34.27 1wgr s ARG 90 CO 0.12 -0.18 0.13 0.36 -1.08 0.00 0.00 175.30 174.65 1wgr n LYS 91 N 0.95 1.03 -3.89 3.89 2.85 -1.26 -3.34 118.16 118.40 1wgr n LYS 91 Ca -0.20 -0.04 -0.29 0.00 -1.05 0.00 0.00 58.31 56.72 1wgr n LYS 91 Cb 0.58 -1.45 -0.13 0.00 -0.65 0.00 0.00 35.03 33.38 1wgr n LYS 91 CO 0.00 0.00 0.00 1.21 -0.05 0.00 0.00 177.40 178.56 1wgr s ASN 92 N -4.93 4.25 -0.19 -5.58 2.47 -1.26 -4.72 114.94 104.98 1wgr s ASN 92 Ca -0.08 -3.12 -0.04 0.00 0.42 0.00 0.00 52.86 50.04 1wgr s ASN 92 Cb 0.07 -1.52 -0.02 0.00 -1.45 0.00 0.00 41.25 38.33 1wgr s ASN 92 CO 0.73 -0.21 -0.04 0.72 -3.72 0.00 0.00 177.10 174.58 1wgr s PHE 93 N -0.41 2.97 -0.32 0.43 -0.71 -1.26 -4.92 117.98 113.76 1wgr s PHE 93 Ca 0.19 -0.61 0.04 0.00 -1.04 0.00 0.00 56.93 55.50 1wgr s PHE 93 Cb -0.21 -2.03 0.27 0.00 -1.21 0.00 0.00 43.02 39.84 1wgr s PHE 93 CO -0.04 -0.30 1.35 0.00 -1.34 0.00 0.00 175.22 174.89 1wgr n ALA 94 N 4.19 -3.09 -0.73 1.99 0.00 -1.26 -5.08 120.51 116.53 1wgr n ALA 94 Ca -0.18 -0.36 0.09 0.00 0.00 0.00 0.00 53.44 53.00 1wgr n ALA 94 Cb 0.52 -2.76 -0.03 0.00 0.00 0.00 0.00 19.45 17.17 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 0.28 -4.36 -1.58 0.00 2.88 -1.26 -5.04 113.62 104.54 1wgr n SER 95 Ca -0.11 0.51 -0.00 0.00 -1.33 0.00 0.00 58.87 57.94 1wgr n SER 95 Cb 0.74 -2.34 0.00 0.00 -0.75 0.00 0.00 64.21 61.85 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 -3.38 -0.63 3.56 0.46 0.00 -1.26 -4.92 105.19 99.01 1wgr n GLY 96 Ca -0.02 -0.06 -0.36 0.00 0.00 0.00 0.00 46.02 45.57 1wgr n GLY 96 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1wgr s PRO 97 N -1.60 3.02 0.13 1.61 0.04 -1.26 -4.02 135.00 132.92 1wgr s PRO 97 Ca 0.01 -0.37 0.00 0.00 0.04 0.00 0.00 61.00 60.68 1wgr s PRO 97 Cb -0.00 -4.85 0.00 0.00 0.04 0.00 0.00 34.50 29.69 1wgr s PRO 97 CO 0.04 -2.64 0.00 0.45 0.04 0.00 0.00 177.00 174.89 1wgr n SER 98 N 11.23 -1.18 0.18 6.66 2.88 -1.26 -5.06 113.62 127.06 1wgr n SER 98 Ca 0.27 0.39 0.00 0.00 -1.33 0.00 0.00 58.87 58.19 1wgr n SER 98 Cb 0.50 1.34 0.00 0.00 -0.75 0.00 0.00 64.21 65.30 1wgr n SER 98 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 1wgr n SER 99 N -2.66 -3.05 -0.30 -3.46 2.88 -1.26 -5.01 113.62 100.76 1wgr n SER 99 Ca 0.00 0.69 0.15 0.00 -1.33 0.00 0.00 58.87 58.37 1wgr n SER 99 Cb 0.00 2.94 0.68 0.00 -0.75 0.00 0.00 64.21 67.08 1wgr n SER 99 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42