#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wg4 s SER 2 N 0.00 1.67 -0.34 1.61 1.04 -1.26 -5.05 113.70 111.37 1wg4 s SER 2 Ca 0.00 1.45 0.05 0.00 0.48 0.00 0.00 55.95 57.93 1wg4 s SER 2 Cb 0.00 -2.17 0.18 0.00 0.10 0.00 0.00 66.02 64.13 1wg4 s SER 2 CO 0.00 -3.76 0.53 -0.44 0.98 0.00 0.00 173.24 170.55 1wg4 s SER 3 N -2.86 -0.72 0.00 7.02 0.01 -1.26 -5.14 113.70 110.75 1wg4 s SER 3 Ca 0.67 -0.51 0.00 0.00 1.31 0.00 0.00 55.95 57.42 1wg4 s SER 3 Cb -0.23 1.58 0.00 0.00 0.21 0.00 0.00 66.02 67.59 1wg4 s SER 3 CO 0.62 -0.27 0.00 0.61 0.41 0.00 0.00 173.24 174.61 1wg4 n GLY 4 N 4.92 1.19 2.01 3.44 0.00 -1.26 -5.10 105.19 110.39 1wg4 n GLY 4 Ca 0.07 -0.96 0.00 0.00 0.00 0.00 0.00 46.02 45.13 1wg4 n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1wg4 n SER 5 N 0.00 -0.28 -3.17 1.61 3.41 -1.26 -5.09 113.62 108.85 1wg4 n SER 5 Ca 0.00 0.08 0.03 0.00 -0.26 0.00 0.00 58.87 58.72 1wg4 n SER 5 Cb 0.00 0.53 -0.01 0.00 -0.26 0.00 0.00 64.21 64.47 1wg4 n SER 5 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 1wg4 s SER 6 N -3.26 -1.36 -0.41 4.04 0.15 -1.26 -5.10 113.70 106.50 1wg4 s SER 6 Ca 0.00 0.33 0.01 0.00 0.70 0.00 0.00 55.95 56.99 1wg4 s SER 6 Cb 0.00 1.97 0.13 0.00 -1.71 0.00 0.00 66.02 66.41 1wg4 s SER 6 CO 0.00 -0.29 0.21 -0.83 1.20 0.00 0.00 173.24 173.53 1wg4 s GLY 7 N 2.81 1.49 0.26 9.45 0.00 -1.26 -5.06 107.32 115.01 1wg4 s GLY 7 Ca 0.13 -2.38 0.00 0.00 0.00 0.00 0.00 44.72 42.47 1wg4 s GLY 7 CO -0.25 1.62 0.00 0.61 0.00 0.00 0.00 173.10 175.08 1wg4 n GLY 8 N 3.79 -3.58 3.81 0.20 0.00 -1.26 -4.96 105.19 103.19 1wg4 n GLY 8 Ca 0.08 -1.02 -0.32 0.00 0.00 0.00 0.00 46.02 44.76 1wg4 n GLY 8 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1wg4 s PRO 9 N -4.78 3.20 -1.23 1.61 0.04 -1.26 -4.92 135.00 127.66 1wg4 s PRO 9 Ca 0.00 1.08 -0.20 0.00 0.04 0.00 0.00 61.00 61.92 1wg4 s PRO 9 Cb 0.00 -2.02 -0.02 0.00 0.04 0.00 0.00 34.50 32.50 1wg4 s PRO 9 CO 0.00 -0.89 1.87 -0.35 0.04 0.00 0.00 177.00 177.67 1wg4 n PRO 10 N -2.47 2.38 -3.80 0.56 -0.04 -1.26 -4.90 135.00 125.48 1wg4 n PRO 10 Ca 0.08 -2.79 -0.37 0.00 -0.04 0.00 0.00 63.50 60.39 1wg4 n PRO 10 Cb 0.53 -3.54 -0.13 0.00 -0.04 0.00 0.00 33.50 30.32 1wg4 n PRO 10 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 1wg4 s THR 11 N 7.08 3.81 -0.56 0.52 -4.23 -1.26 -5.00 115.64 116.00 1wg4 s THR 11 Ca 0.60 -0.66 0.06 0.00 -1.18 0.00 0.00 61.69 60.51 1wg4 s THR 11 Cb 0.04 -2.92 0.34 0.00 1.34 0.00 0.00 72.50 71.29 1wg4 s THR 11 CO 0.09 0.15 0.92 0.54 -0.54 0.00 0.00 174.62 175.79 1wg4 n ARG 12 N 4.84 3.01 -0.00 3.99 1.74 -1.26 -4.72 116.66 124.27 1wg4 n ARG 12 Ca -0.15 -4.72 0.07 0.00 -0.77 0.00 0.00 57.85 52.28 1wg4 n ARG 12 Cb 0.48 -2.19 -0.10 0.00 -1.02 0.00 0.00 32.46 29.64 1wg4 n ARG 12 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 1wg4 n ARG 13 N -0.17 1.58 0.00 5.56 1.74 -1.26 -5.05 116.66 119.06 1wg4 n ARG 13 Ca 0.30 -0.03 0.00 0.00 -0.77 0.00 0.00 57.85 57.35 1wg4 n ARG 13 Cb 0.42 -1.26 0.00 0.00 -1.02 0.00 0.00 32.46 30.59 1wg4 n ARG 13 CO 0.00 0.00 0.00 0.43 -1.52 0.00 0.00 177.63 176.54 1wg4 n SER 14 N -1.52 0.00 -3.03 0.55 7.64 -1.26 -5.07 113.62 110.94 1wg4 n SER 14 Ca 0.02 0.00 -0.15 0.00 1.01 0.00 0.00 58.87 59.75 1wg4 n SER 14 Cb 0.28 0.00 0.01 0.00 -1.01 0.00 0.00 64.21 63.49 1wg4 n SER 14 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 1wg4 n ASP 15 N 0.00 0.15 -3.39 6.43 2.03 -1.26 -5.00 116.55 115.51 1wg4 n ASP 15 Ca 0.00 -3.11 -0.26 0.00 0.52 0.00 0.00 54.79 51.94 1wg4 n ASP 15 Cb 0.00 -0.03 -0.08 0.00 -0.72 0.00 0.00 41.12 40.29 1wg4 n ASP 15 CO 0.00 0.00 0.00 0.49 -1.92 0.00 0.00 177.20 175.77 1wg4 n PHE 16 N 0.24 1.98 -3.26 -0.67 3.72 -1.26 -5.05 117.46 113.16 1wg4 n PHE 16 Ca 0.19 -3.92 -0.19 0.00 -0.05 0.00 0.00 57.45 53.48 1wg4 n PHE 16 Cb 0.69 -0.44 0.00 0.00 -0.94 0.00 0.00 39.48 38.79 1wg4 n PHE 16 CO 0.00 0.00 0.00 1.03 -0.05 0.00 0.00 176.76 177.74 1wg4 s ARG 17 N -1.78 3.01 -0.09 -1.08 0.52 -1.26 -1.24 118.95 117.03 1wg4 s ARG 17 Ca 0.36 -1.00 -0.02 0.00 -0.52 0.00 0.00 55.73 54.55 1wg4 s ARG 17 Cb 0.13 -2.76 0.04 0.00 0.52 0.00 0.00 34.95 32.87 1wg4 s ARG 17 CO -0.07 -0.10 0.03 0.14 0.02 0.00 0.00 175.30 175.32 1wg4 s VAL 18 N -2.29 0.26 0.04 3.52 -7.23 -0.85 -4.57 120.40 109.28 1wg4 s VAL 18 Ca 0.49 0.06 -0.28 0.00 -1.81 0.00 0.00 61.98 60.43 1wg4 s VAL 18 Cb -0.10 -0.54 -0.05 0.00 0.56 0.00 0.00 36.38 36.26 1wg4 s VAL 18 CO 0.33 0.12 0.87 -0.76 -0.31 0.00 0.00 175.10 175.35 1wg4 s LEU 19 N 2.01 4.43 -0.05 1.32 1.43 0.49 -3.28 118.68 125.02 1wg4 s LEU 19 Ca 0.04 1.57 0.04 0.00 -1.03 0.00 0.00 54.13 54.75 1wg4 s LEU 19 Cb -0.13 -3.41 0.00 0.00 0.03 0.00 0.00 46.19 42.68 1wg4 s LEU 19 CO -0.06 -0.10 -0.16 -0.69 0.23 0.00 0.00 176.35 175.57 1wg4 s VAL 20 N 0.35 1.40 0.07 -1.59 1.01 -0.23 -0.68 120.40 120.73 1wg4 s VAL 20 Ca 0.44 -0.68 0.02 0.00 0.00 0.00 0.00 61.98 61.76 1wg4 s VAL 20 Cb -0.21 -1.22 -0.03 0.00 0.00 0.00 0.00 36.38 34.92 1wg4 s VAL 20 CO 0.26 0.41 -0.07 -0.44 0.00 0.00 0.00 175.10 175.25 1wg4 s SER 21 N 0.20 0.96 0.00 3.32 0.01 -1.14 0.16 113.70 117.21 1wg4 s SER 21 Ca -0.07 -0.76 0.00 0.00 1.31 0.00 0.00 55.95 56.42 1wg4 s SER 21 Cb -0.13 0.07 0.00 0.00 0.21 0.00 0.00 66.02 66.17 1wg4 s SER 21 CO 0.03 -0.33 0.00 0.61 0.41 0.00 0.00 173.24 173.96 1wg4 n GLY 22 N 0.76 1.20 3.89 3.44 0.00 0.47 -1.77 105.19 113.19 1wg4 n GLY 22 Ca -0.18 -0.29 -0.29 0.00 0.00 0.00 0.00 46.02 45.27 1wg4 n GLY 22 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1wg4 s LEU 23 N -0.18 3.72 0.92 0.99 1.43 0.98 -4.12 118.68 122.42 1wg4 s LEU 23 Ca 0.00 0.99 -0.13 0.00 -1.03 0.00 0.00 54.13 53.97 1wg4 s LEU 23 Cb 0.00 -3.91 0.14 0.00 0.03 0.00 0.00 46.19 42.45 1wg4 s LEU 23 CO 0.00 -0.49 1.14 -2.16 0.23 0.00 0.00 176.35 175.07 1wg4 s PRO 24 N -4.35 1.06 0.45 1.29 0.04 -1.26 -4.12 135.00 128.12 1wg4 s PRO 24 Ca 0.49 0.26 0.28 0.00 0.04 0.00 0.00 61.00 62.06 1wg4 s PRO 24 Cb -0.10 -1.83 0.87 0.00 0.04 0.00 0.00 34.50 33.48 1wg4 s PRO 24 CO 0.39 -2.24 1.79 -1.00 0.04 0.00 0.00 177.00 175.98 1wg4 h PRO 25 N -1.53 0.00 -0.02 0.56 0.13 -1.98 -2.79 132.00 126.37 1wg4 h PRO 25 Ca -0.50 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.63 1wg4 h PRO 25 Cb 1.33 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.46 1wg4 h PRO 25 CO 0.61 0.00 -0.25 0.43 -0.23 0.00 0.00 178.00 178.55 1wg4 n SER 26 N -2.94 1.96 -4.64 1.44 7.64 -1.26 -5.00 113.62 110.82 1wg4 n SER 26 Ca 0.03 -1.48 -0.38 0.00 1.01 0.00 0.00 58.87 58.04 1wg4 n SER 26 Cb 0.40 0.33 0.04 0.00 -1.01 0.00 0.00 64.21 63.97 1wg4 n SER 26 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1wg4 n GLY 27 N 1.15 -0.11 3.57 0.23 0.00 -1.05 -3.96 105.19 105.03 1wg4 n GLY 27 Ca 0.08 -0.06 -0.27 0.00 0.00 0.00 0.00 46.02 45.77 1wg4 n GLY 27 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wg4 s SER 28 N -1.10 3.11 -0.15 1.61 0.01 -1.26 -4.95 113.70 110.97 1wg4 s SER 28 Ca 0.73 -1.69 -0.17 0.00 1.31 0.00 0.00 55.95 56.12 1wg4 s SER 28 Cb -0.44 0.54 -0.24 0.00 0.21 0.00 0.00 66.02 66.09 1wg4 s SER 28 CO 0.49 -0.93 0.42 4.11 0.41 0.00 0.00 173.24 177.73 1wg4 h TRP 29 N 1.68 0.25 -0.10 2.43 5.08 -1.91 -3.06 115.95 120.32 1wg4 h TRP 29 Ca -0.37 -0.19 0.02 0.00 1.08 0.00 0.00 58.89 59.43 1wg4 h TRP 29 Cb 1.28 -0.01 -0.03 0.00 -3.00 0.00 0.00 29.16 27.40 1wg4 h TRP 29 CO 1.57 1.53 -0.24 1.96 -1.28 0.00 0.00 178.44 181.97 1wg4 h GLN 30 N -0.55 -0.22 -1.00 0.12 4.20 -1.96 1.38 115.11 117.08 1wg4 h GLN 30 Ca -0.32 0.01 0.11 0.00 0.06 0.00 0.00 58.65 58.52 1wg4 h GLN 30 Cb 1.58 0.05 -0.08 0.00 0.30 0.00 0.00 27.48 29.33 1wg4 h GLN 30 CO -0.04 -0.14 0.63 -0.44 -0.67 0.00 0.00 178.83 178.17 1wg4 h ASP 31 N -0.23 0.94 -0.25 1.46 3.32 -1.95 -0.17 116.42 119.55 1wg4 h ASP 31 Ca 0.02 0.04 0.03 0.00 0.02 0.00 0.00 57.03 57.14 1wg4 h ASP 31 Cb 0.28 -0.15 -0.03 0.00 0.22 0.00 0.00 39.33 39.65 1wg4 h ASP 31 CO -0.22 0.52 0.07 0.25 -1.72 0.00 0.00 179.24 178.14 1wg4 h LEU 32 N 1.02 0.06 0.50 1.55 6.46 -0.95 -1.99 115.31 121.96 1wg4 h LEU 32 Ca 0.48 0.03 -0.01 0.00 -0.12 0.00 0.00 57.88 58.26 1wg4 h LEU 32 Cb 0.43 0.03 -0.01 0.00 -0.73 0.00 0.00 40.66 40.38 1wg4 h LEU 32 CO -0.24 0.07 -0.36 0.50 -0.62 0.00 0.00 178.44 177.78 1wg4 h LYS 33 N 0.18 -0.81 -0.82 1.25 3.64 0.34 0.60 116.57 120.95 1wg4 h LYS 33 Ca 0.11 0.06 0.24 0.00 -1.27 0.00 0.00 60.65 59.78 1wg4 h LYS 33 Cb 0.09 0.18 -0.03 0.00 -0.41 0.00 0.00 32.23 32.06 1wg4 h LYS 33 CO -0.13 -0.54 0.94 -0.44 -2.27 0.00 0.00 179.45 177.01 1wg4 h ASP 34 N -0.84 0.00 0.00 4.20 3.32 -0.81 1.67 116.42 123.97 1wg4 h ASP 34 Ca -0.05 0.00 -0.17 0.00 0.02 0.00 0.00 57.03 56.83 1wg4 h ASP 34 Cb 0.71 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 40.23 1wg4 h ASP 34 CO 0.02 0.00 -0.97 -0.74 -1.72 0.00 0.00 179.24 175.83 1wg4 h HIS 35 N 0.00 0.00 -0.87 4.55 2.76 -0.20 -3.38 115.15 118.00 1wg4 h HIS 35 Ca 0.39 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.56 1wg4 h HIS 35 Cb 2.26 0.00 -0.04 0.00 1.55 0.00 0.00 27.41 31.17 1wg4 h HIS 35 CO 0.00 1.26 0.55 0.52 -1.30 0.00 0.00 177.93 178.95 1wg4 h MET 36 N -1.00 1.17 -1.32 5.26 2.86 0.51 -1.93 114.93 120.49 1wg4 h MET 36 Ca -0.26 -0.09 0.38 0.00 -2.06 0.00 0.00 59.70 57.67 1wg4 h MET 36 Cb 1.16 -0.25 -0.05 0.00 0.06 0.00 0.00 31.60 32.52 1wg4 h MET 36 CO -0.16 0.80 1.23 0.00 1.06 0.00 0.00 176.91 179.85 1wg4 h ARG 37 N 1.19 0.00 -0.57 1.72 3.08 0.20 -0.74 114.38 119.26 1wg4 h ARG 37 Ca 0.31 0.00 0.24 0.00 0.07 0.00 0.00 59.98 60.60 1wg4 h ARG 37 Cb -0.08 0.00 -0.10 0.00 0.08 0.00 0.00 29.97 29.86 1wg4 h ARG 37 CO -0.06 0.00 0.30 0.39 -1.07 0.00 0.00 179.97 179.52 1wg4 n GLU 38 N -3.53 -0.03 0.00 0.04 4.71 -0.73 -0.89 120.64 120.21 1wg4 n GLU 38 Ca 0.30 0.79 0.00 0.00 -0.01 0.00 0.00 57.16 58.23 1wg4 n GLU 38 Cb 1.64 -1.41 0.00 0.00 -1.01 0.00 0.00 31.44 30.66 1wg4 n GLU 38 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 1wg4 n ALA 39 N -2.61 0.00 -2.03 0.62 0.00 -0.29 -4.94 120.51 111.27 1wg4 n ALA 39 Ca 0.21 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.65 1wg4 n ALA 39 Cb 0.72 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.17 1wg4 n ALA 39 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1wg4 n GLY 40 N 0.25 4.02 3.77 0.00 0.00 -0.07 -4.95 105.19 108.20 1wg4 n GLY 40 Ca 0.00 -0.43 -0.36 0.00 0.00 0.00 0.00 46.02 45.23 1wg4 n GLY 40 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1wg4 s ASP 41 N 1.17 5.76 -0.17 1.61 2.15 -1.26 -4.68 116.67 121.26 1wg4 s ASP 41 Ca 0.00 0.29 -0.03 0.00 0.43 0.00 0.00 52.55 53.25 1wg4 s ASP 41 Cb 0.00 -1.75 -0.02 0.00 -0.30 0.00 0.00 42.92 40.85 1wg4 s ASP 41 CO 0.00 0.39 -0.06 -0.69 -0.17 0.00 0.00 175.17 174.64 1wg4 s VAL 42 N -0.95 3.52 -0.15 1.11 1.01 -1.26 -3.83 120.40 119.84 1wg4 s VAL 42 Ca 0.14 -0.48 0.19 0.00 0.00 0.00 0.00 61.98 61.83 1wg4 s VAL 42 Cb -0.12 -2.54 -0.27 0.00 0.00 0.00 0.00 36.38 33.45 1wg4 s VAL 42 CO 0.03 0.48 0.20 0.00 0.00 0.00 0.00 175.10 175.81 1wg4 s TYR 44 N -2.75 1.12 -0.23 0.00 5.04 -1.26 -5.01 117.35 114.27 1wg4 s TYR 44 Ca -0.09 -0.28 -0.05 0.00 -2.44 0.00 0.00 57.07 54.21 1wg4 s TYR 44 Cb 0.08 -0.69 0.12 0.00 0.35 0.00 0.00 41.96 41.82 1wg4 s TYR 44 CO 0.85 0.00 0.42 0.00 -1.34 0.00 0.00 175.55 175.48 1wg4 s ALA 45 N -0.58 -1.24 0.16 3.97 0.00 -1.26 -2.29 121.76 120.53 1wg4 s ALA 45 Ca 0.03 1.32 0.03 0.00 0.00 0.00 0.00 51.96 53.33 1wg4 s ALA 45 Cb -0.06 -1.54 -0.05 0.00 0.00 0.00 0.00 23.12 21.47 1wg4 s ALA 45 CO 0.00 -1.01 -0.04 0.34 0.00 0.00 0.00 175.76 175.06 1wg4 s ASP 46 N 2.61 1.41 -0.02 0.00 2.15 -0.54 -4.87 116.67 117.42 1wg4 s ASP 46 Ca 0.06 -1.11 -0.01 0.00 0.43 0.00 0.00 52.55 51.92 1wg4 s ASP 46 Cb -0.14 0.07 0.01 0.00 -0.30 0.00 0.00 42.92 42.56 1wg4 s ASP 46 CO -0.15 -0.48 0.05 0.54 -0.17 0.00 0.00 175.17 174.95 1wg4 s VAL 47 N -3.54 -0.01 0.26 1.11 0.11 -1.26 -1.21 120.40 115.86 1wg4 s VAL 47 Ca 0.20 0.03 0.08 0.00 -2.93 0.00 0.00 61.98 59.37 1wg4 s VAL 47 Cb 0.05 -0.08 -0.04 0.00 -1.53 0.00 0.00 36.38 34.78 1wg4 s VAL 47 CO 0.02 0.01 0.11 -1.10 -3.33 0.00 0.00 175.10 170.81 1wg4 s GLN 48 N 0.19 2.64 1.25 1.54 -0.21 -0.05 -4.96 119.66 120.06 1wg4 s GLN 48 Ca -0.01 -1.22 -0.21 0.00 0.02 0.00 0.00 55.36 53.94 1wg4 s GLN 48 Cb -0.02 -2.38 0.32 0.00 1.00 0.00 0.00 33.01 31.92 1wg4 s GLN 48 CO -0.01 0.38 0.88 1.17 -2.12 0.00 0.00 175.29 175.60 1wg4 n LYS 49 N -1.05 -3.93 0.00 2.91 3.00 -1.26 -2.52 118.16 115.30 1wg4 n LYS 49 Ca -0.07 -1.45 0.00 0.00 -0.00 0.00 0.00 58.31 56.79 1wg4 n LYS 49 Cb 0.58 -1.63 0.00 0.00 0.00 0.00 0.00 35.03 33.98 1wg4 n LYS 49 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.40 173.93 1wg4 n ASP 50 N -5.22 0.00 0.00 3.14 2.03 -1.26 -2.82 116.55 112.42 1wg4 n ASP 50 Ca 0.13 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.44 1wg4 n ASP 50 Cb 0.54 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.94 1wg4 n ASP 50 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1wg4 n GLY 51 N 0.00 0.00 3.71 0.27 0.00 -1.24 -4.65 105.19 103.27 1wg4 n GLY 51 Ca 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.79 1wg4 n GLY 51 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 1wg4 s MET 52 N 0.00 2.52 0.10 1.61 -1.94 -1.05 0.18 119.30 120.72 1wg4 s MET 52 Ca 0.00 -1.26 -0.15 0.00 -1.71 0.00 0.00 55.69 52.58 1wg4 s MET 52 Cb 0.00 -2.32 0.03 0.00 2.01 0.00 0.00 34.83 34.54 1wg4 s MET 52 CO 0.00 0.39 0.35 0.20 -0.01 0.00 0.00 175.02 175.95 1wg4 s GLY 53 N -3.64 -0.18 -0.03 -0.03 0.00 0.42 -0.87 107.32 102.98 1wg4 s GLY 53 Ca 0.31 -0.12 -0.15 0.00 0.00 0.00 0.00 44.72 44.76 1wg4 s GLY 53 CO 0.21 -0.37 0.33 -0.29 0.00 0.00 0.00 173.10 172.99 1wg4 s MET 54 N -3.56 0.64 0.07 2.90 1.75 -0.35 -1.06 119.30 119.69 1wg4 s MET 54 Ca 0.02 -0.07 -0.18 0.00 -1.25 0.00 0.00 55.69 54.21 1wg4 s MET 54 Cb 0.02 0.29 0.04 0.00 2.84 0.00 0.00 34.83 38.02 1wg4 s MET 54 CO -0.10 -0.17 0.43 0.14 -0.65 0.00 0.00 175.02 174.67 1wg4 s VAL 55 N -1.08 0.06 0.01 10.11 -7.23 -1.21 -1.46 120.40 119.60 1wg4 s VAL 55 Ca -0.11 -0.46 0.07 0.00 -1.81 0.00 0.00 61.98 59.67 1wg4 s VAL 55 Cb -0.05 -1.03 -0.02 0.00 0.56 0.00 0.00 36.38 35.85 1wg4 s VAL 55 CO 0.04 -0.25 -0.23 -1.61 -0.31 0.00 0.00 175.10 172.74 1wg4 s GLU 56 N -2.93 1.68 0.05 4.82 2.02 -0.97 -2.00 118.70 121.37 1wg4 s GLU 56 Ca -0.02 -0.90 0.08 0.00 0.02 0.00 0.00 54.97 54.14 1wg4 s GLU 56 Cb 0.00 -1.72 -0.03 0.00 0.10 0.00 0.00 34.13 32.48 1wg4 s GLU 56 CO -0.06 0.46 -0.22 0.71 0.02 0.00 0.00 175.26 176.17 1wg4 s TYR 57 N -0.66 2.44 -1.96 1.61 2.02 -0.38 -3.13 117.35 117.30 1wg4 s TYR 57 Ca 0.09 -0.33 0.09 0.00 -0.37 0.00 0.00 57.07 56.55 1wg4 s TYR 57 Cb -0.09 -1.42 0.28 0.00 -0.40 0.00 0.00 41.96 40.33 1wg4 s TYR 57 CO 0.01 0.20 1.22 1.28 -1.57 0.00 0.00 175.55 176.69 1wg4 n LEU 58 N 1.62 1.71 -3.73 -1.29 7.99 -1.25 -4.38 117.00 117.67 1wg4 n LEU 58 Ca -0.17 -0.85 -0.12 0.00 -0.01 0.00 0.00 56.01 54.86 1wg4 n LEU 58 Cb 0.52 -0.22 -0.12 0.00 -0.11 0.00 0.00 43.42 43.49 1wg4 n LEU 58 CO 0.25 0.41 -0.08 -0.13 -1.51 0.00 0.00 177.39 176.34 1wg4 s ARG 59 N -1.59 0.26 0.06 3.23 1.81 -1.26 -5.06 118.95 116.40 1wg4 s ARG 59 Ca 0.21 0.55 -0.34 0.00 -1.72 0.00 0.00 55.73 54.43 1wg4 s ARG 59 Cb 0.11 -0.05 -0.19 0.00 -0.45 0.00 0.00 34.95 34.37 1wg4 s ARG 59 CO 0.14 -0.14 1.53 -0.22 -0.68 0.00 0.00 175.30 175.93 1wg4 h LYS 60 N 6.91 -1.05 -0.30 3.54 3.64 -1.94 -2.28 116.57 125.08 1wg4 h LYS 60 Ca -0.37 0.07 0.06 0.00 -1.27 0.00 0.00 60.65 59.14 1wg4 h LYS 60 Cb 1.17 0.24 -0.08 0.00 -0.41 0.00 0.00 32.23 33.14 1wg4 h LYS 60 CO 0.35 -0.69 -0.39 0.93 -2.27 0.00 0.00 179.45 177.38 1wg4 h GLU 61 N -1.13 -0.34 -1.23 1.90 5.08 -2.00 0.70 114.58 117.56 1wg4 h GLU 61 Ca -0.11 0.02 0.36 0.00 -1.00 0.00 0.00 59.36 58.63 1wg4 h GLU 61 Cb 0.84 0.08 -0.05 0.00 0.50 0.00 0.00 28.75 30.12 1wg4 h GLU 61 CO 0.18 -0.23 0.92 -0.44 -1.00 0.00 0.00 179.01 178.44 1wg4 h ASP 62 N -0.36 0.00 0.09 1.42 3.32 -1.91 0.08 116.42 119.06 1wg4 h ASP 62 Ca 0.13 0.00 -0.00 0.00 0.02 0.00 0.00 57.03 57.17 1wg4 h ASP 62 Cb 0.58 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.13 1wg4 h ASP 62 CO -0.50 0.00 -0.04 -0.03 -1.72 0.00 0.00 179.24 176.95 1wg4 h MET 63 N 0.00 -0.12 -0.99 3.56 4.05 0.10 -2.86 114.93 118.67 1wg4 h MET 63 Ca 0.58 0.01 0.28 0.00 -0.28 0.00 0.00 59.70 60.29 1wg4 h MET 63 Cb 2.41 0.03 -0.14 0.00 -0.80 0.00 0.00 31.60 33.10 1wg4 h MET 63 CO -0.01 -0.08 0.55 0.93 0.23 0.00 0.00 176.91 178.53 1wg4 h GLU 64 N -0.18 0.42 0.00 0.39 5.08 -0.74 0.59 114.58 120.14 1wg4 h GLU 64 Ca -0.01 -0.03 0.01 0.00 -1.00 0.00 0.00 59.36 58.33 1wg4 h GLU 64 Cb 0.10 -0.10 -0.03 0.00 0.50 0.00 0.00 28.75 29.22 1wg4 h GLU 64 CO 0.02 0.28 -0.29 -0.92 -1.00 0.00 0.00 179.01 177.10 1wg4 h TYR 65 N 0.44 -0.86 -1.01 4.33 5.03 -1.05 0.26 116.97 124.11 1wg4 h TYR 65 Ca 0.67 0.03 0.06 0.00 2.58 0.00 0.00 58.73 62.07 1wg4 h TYR 65 Cb 1.40 0.38 -0.07 0.00 1.55 0.00 0.00 36.73 39.99 1wg4 h TYR 65 CO -0.03 -0.31 0.65 0.00 -1.32 0.00 0.00 178.16 177.15 1wg4 h ALA 66 N -0.91 1.39 -0.09 1.82 0.00 -1.02 0.68 119.26 121.12 1wg4 h ALA 66 Ca 0.01 -0.03 0.04 0.00 0.00 0.00 0.00 54.91 54.93 1wg4 h ALA 66 Cb 0.40 -0.31 -0.06 0.00 0.00 0.00 0.00 17.79 17.81 1wg4 h ALA 66 CO -0.20 0.46 -0.45 -0.07 0.00 0.00 0.00 179.25 179.00 1wg4 h LEU 67 N 1.19 -1.39 0.08 0.00 3.38 0.08 0.51 115.31 119.15 1wg4 h LEU 67 Ca 0.43 0.18 -0.00 0.00 0.09 0.00 0.00 57.88 58.57 1wg4 h LEU 67 Cb 0.14 0.56 0.00 0.00 0.09 0.00 0.00 40.66 41.45 1wg4 h LEU 67 CO -0.17 -0.45 -0.04 0.03 0.09 0.00 0.00 178.44 177.90 1wg4 h ARG 68 N -0.54 -0.10 -0.59 1.13 2.47 0.06 0.55 114.38 117.35 1wg4 h ARG 68 Ca 0.06 0.01 0.05 0.00 -1.26 0.00 0.00 59.98 58.84 1wg4 h ARG 68 Cb 0.65 0.02 -0.07 0.00 -1.65 0.00 0.00 29.97 28.92 1wg4 h ARG 68 CO -0.38 -0.07 -0.35 1.63 0.56 0.00 0.00 179.97 181.36 1wg4 n LYS 69 N -2.65 -0.26 0.41 0.04 4.01 0.23 -0.63 118.16 119.30 1wg4 n LYS 69 Ca -0.01 1.03 -0.17 0.00 -0.51 0.00 0.00 58.31 58.65 1wg4 n LYS 69 Cb 0.04 -1.51 -0.08 0.00 -0.51 0.00 0.00 35.03 32.97 1wg4 n LYS 69 CO 0.00 0.00 0.00 -0.07 -1.11 0.00 0.00 177.40 176.22 1wg4 h LEU 70 N 0.00 -0.90 -0.26 -0.35 3.38 -0.11 -3.45 115.31 113.62 1wg4 h LEU 70 Ca 0.10 0.02 0.00 0.00 0.09 0.00 0.00 57.88 58.09 1wg4 h LEU 70 Cb 0.24 0.23 0.00 0.00 0.09 0.00 0.00 40.66 41.23 1wg4 h LEU 70 CO -0.56 -0.55 0.00 -0.67 0.09 0.00 0.00 178.44 176.75 1wg4 n ASP 71 N -5.49 0.00 -1.26 -0.43 2.03 0.19 -3.27 116.55 108.32 1wg4 n ASP 71 Ca -0.14 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.17 1wg4 n ASP 71 Cb 0.42 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.82 1wg4 n ASP 71 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 1wg4 n ASP 72 N 0.41 -1.82 -4.11 1.67 -0.08 -1.19 -4.79 116.55 106.64 1wg4 n ASP 72 Ca 0.00 0.00 -0.17 0.00 -1.51 0.00 0.00 54.79 53.11 1wg4 n ASP 72 Cb 0.00 -0.91 -0.10 0.00 2.34 0.00 0.00 41.12 42.45 1wg4 n ASP 72 CO 0.00 0.00 0.00 0.42 0.12 0.00 0.00 177.20 177.74 1wg4 s THR 73 N 0.00 0.35 -0.53 5.18 -4.23 0.12 -4.94 115.64 111.59 1wg4 s THR 73 Ca 0.00 -2.00 -0.15 0.00 -1.18 0.00 0.00 61.69 58.36 1wg4 s THR 73 Cb 0.00 -2.55 0.13 0.00 1.34 0.00 0.00 72.50 71.42 1wg4 s THR 73 CO 0.00 0.00 0.48 -0.75 -0.54 0.00 0.00 174.62 173.81 1wg4 s LYS 74 N -3.92 2.94 0.08 3.99 2.20 -1.26 -1.25 119.74 122.52 1wg4 s LYS 74 Ca 0.37 -1.71 -0.20 0.00 -0.36 0.00 0.00 55.97 54.07 1wg4 s LYS 74 Cb 0.06 -4.26 -0.07 0.00 -1.51 0.00 0.00 37.83 32.05 1wg4 s LYS 74 CO 0.16 -1.31 0.59 0.12 -0.36 0.00 0.00 175.35 174.54 1wg4 s PHE 75 N 1.58 3.82 -0.31 4.03 5.36 -0.15 -4.91 117.98 127.40 1wg4 s PHE 75 Ca 0.03 1.31 -0.05 0.00 -0.96 0.00 0.00 56.93 57.26 1wg4 s PHE 75 Cb -0.30 -2.52 0.03 0.00 -0.34 0.00 0.00 43.02 39.89 1wg4 s PHE 75 CO 0.03 0.58 0.06 0.50 -1.46 0.00 0.00 175.22 174.93 1wg4 s ARG 76 N -1.11 2.72 0.92 10.12 3.52 -1.26 -1.59 118.95 132.27 1wg4 s ARG 76 Ca 0.30 -1.09 -0.11 0.00 -0.13 0.00 0.00 55.73 54.70 1wg4 s ARG 76 Cb -0.20 -3.33 0.14 0.00 -1.56 0.00 0.00 34.95 30.01 1wg4 s ARG 76 CO 0.20 -0.57 1.11 -1.54 -0.81 0.00 0.00 175.30 173.69 1wg4 s SER 77 N 1.39 3.05 0.19 -2.12 1.04 0.14 -4.84 113.70 112.55 1wg4 s SER 77 Ca -0.01 1.92 0.18 0.00 0.48 0.00 0.00 55.95 58.52 1wg4 s SER 77 Cb -0.19 -2.47 0.83 0.00 0.10 0.00 0.00 66.02 64.30 1wg4 s SER 77 CO 0.01 -2.98 1.55 0.00 0.98 0.00 0.00 173.24 172.81 1wg4 n HIS 78 N -4.14 0.53 1.13 5.02 -0.00 -1.25 -0.46 115.22 116.04 1wg4 n HIS 78 Ca 0.09 0.23 0.12 0.00 -0.00 0.00 0.00 57.72 58.17 1wg4 n HIS 78 Cb 0.53 -0.87 0.23 0.00 -0.00 0.00 0.00 29.99 29.88 1wg4 n HIS 78 CO 0.00 0.00 0.00 0.39 -0.00 0.00 0.00 176.34 176.73 1wg4 n GLU 79 N -2.00 0.72 0.00 -1.40 -0.58 -1.26 -4.94 120.64 111.18 1wg4 n GLU 79 Ca 0.01 -0.49 0.00 0.00 -0.42 0.00 0.00 57.16 56.26 1wg4 n GLU 79 Cb 0.13 -1.49 0.00 0.00 -0.57 0.00 0.00 31.44 29.51 1wg4 n GLU 79 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1wg4 n GLY 80 N 1.40 2.75 3.62 0.62 0.00 0.39 -5.04 105.19 108.92 1wg4 n GLY 80 Ca 0.10 -0.05 -0.47 0.00 0.00 0.00 0.00 46.02 45.60 1wg4 n GLY 80 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1wg4 n GLU 81 N 0.00 1.57 -4.17 1.61 1.02 -1.26 -4.42 120.64 114.98 1wg4 n GLU 81 Ca 0.00 0.56 -0.30 0.00 -0.02 0.00 0.00 57.16 57.40 1wg4 n GLU 81 Cb 0.00 -2.15 -0.09 0.00 -0.02 0.00 0.00 31.44 29.18 1wg4 n GLU 81 CO 0.00 0.00 0.00 0.95 1.18 0.00 0.00 177.13 179.26 1wg4 s THR 82 N -0.02 3.73 0.04 2.62 -4.23 -1.26 0.28 115.64 116.80 1wg4 s THR 82 Ca 0.72 -1.11 -0.26 0.00 -1.18 0.00 0.00 61.69 59.86 1wg4 s THR 82 Cb -0.77 -2.76 0.06 0.00 1.34 0.00 0.00 72.50 70.37 1wg4 s THR 82 CO 0.50 0.12 0.61 -0.44 -0.54 0.00 0.00 174.62 174.86 1wg4 s SER 83 N -2.26 -0.57 -0.26 3.99 0.01 -0.62 -5.00 113.70 109.00 1wg4 s SER 83 Ca 0.24 0.33 -0.21 0.00 1.31 0.00 0.00 55.95 57.63 1wg4 s SER 83 Cb -0.11 0.54 -0.02 0.00 0.21 0.00 0.00 66.02 66.64 1wg4 s SER 83 CO 0.16 -0.75 0.64 -0.31 0.41 0.00 0.00 173.24 173.39 1wg4 s TYR 84 N -2.35 3.28 -0.11 2.43 2.02 -1.26 -0.98 117.35 120.38 1wg4 s TYR 84 Ca -0.06 0.83 0.01 0.00 -0.37 0.00 0.00 57.07 57.48 1wg4 s TYR 84 Cb -0.01 -2.86 -0.02 0.00 -0.40 0.00 0.00 41.96 38.67 1wg4 s TYR 84 CO -0.01 -0.34 -0.14 0.96 -1.57 0.00 0.00 175.55 174.46 1wg4 s ILE 85 N 2.54 2.99 0.26 2.71 -4.36 -0.38 -4.61 121.20 120.35 1wg4 s ILE 85 Ca 0.27 -0.70 -0.08 0.00 -0.26 0.00 0.00 60.65 59.88 1wg4 s ILE 85 Cb -0.15 -2.23 -0.06 0.00 1.25 0.00 0.00 42.46 41.26 1wg4 s ILE 85 CO 0.09 0.54 0.56 -0.13 0.24 0.00 0.00 174.94 176.23 1wg4 s ARG 86 N 0.16 3.73 -0.18 0.37 1.81 -0.73 -0.70 118.95 123.42 1wg4 s ARG 86 Ca -0.08 0.18 0.01 0.00 -1.72 0.00 0.00 55.73 54.12 1wg4 s ARG 86 Cb -0.15 -2.64 0.01 0.00 -0.45 0.00 0.00 34.95 31.73 1wg4 s ARG 86 CO 0.05 0.26 -0.18 0.08 -0.68 0.00 0.00 175.30 174.83 1wg4 s VAL 87 N -1.94 2.23 0.07 3.52 1.01 -1.26 -2.87 120.40 121.16 1wg4 s VAL 87 Ca 0.46 -0.89 -0.08 0.00 0.00 0.00 0.00 61.98 61.47 1wg4 s VAL 87 Cb -0.11 -1.94 -0.00 0.00 0.00 0.00 0.00 36.38 34.33 1wg4 s VAL 87 CO 0.25 0.53 0.17 -0.72 0.00 0.00 0.00 175.10 175.33 1wg4 s TYR 88 N 1.21 0.15 1.08 5.22 1.13 0.14 -4.50 117.35 121.78 1wg4 s TYR 88 Ca 0.03 -0.52 -0.18 0.00 -1.41 0.00 0.00 57.07 54.99 1wg4 s TYR 88 Cb -0.14 -0.07 0.24 0.00 -1.10 0.00 0.00 41.96 40.89 1wg4 s TYR 88 CO -0.10 -0.49 1.22 -1.25 -2.51 0.00 0.00 175.55 172.42 1wg4 s PRO 89 N -3.43 -0.27 -0.31 -3.49 0.04 -1.26 0.18 135.00 126.46 1wg4 s PRO 89 Ca 0.02 -0.24 -0.16 0.00 0.04 0.00 0.00 61.00 60.66 1wg4 s PRO 89 Cb 0.03 -1.72 -0.02 0.00 0.04 0.00 0.00 34.50 32.83 1wg4 s PRO 89 CO -0.09 -3.05 0.41 -2.00 0.04 0.00 0.00 177.00 172.31 1wg4 s GLU 90 N -5.65 3.79 0.01 4.56 2.12 -1.26 -4.53 118.70 117.72 1wg4 s GLU 90 Ca 0.72 -0.14 -0.24 0.00 0.36 0.00 0.00 54.97 55.68 1wg4 s GLU 90 Cb -0.07 -3.74 -0.05 0.00 0.26 0.00 0.00 34.13 30.54 1wg4 s GLU 90 CO 0.54 -0.44 0.72 0.50 -0.54 0.00 0.00 175.26 176.04 1wg4 s ARG 91 N 2.14 4.45 0.22 4.30 3.52 -1.26 -5.06 118.95 127.26 1wg4 s ARG 91 Ca 0.15 0.96 0.06 0.00 -0.13 0.00 0.00 55.73 56.77 1wg4 s ARG 91 Cb -0.16 -3.38 -0.03 0.00 -1.56 0.00 0.00 34.95 29.82 1wg4 s ARG 91 CO 0.11 0.24 0.25 -1.12 -0.81 0.00 0.00 175.30 173.98 1wg4 s SER 92 N 0.14 5.88 -0.06 -2.12 0.01 -1.26 -5.13 113.70 111.17 1wg4 s SER 92 Ca 0.37 -0.08 -0.15 0.00 1.31 0.00 0.00 55.95 57.41 1wg4 s SER 92 Cb -0.19 -1.62 0.03 0.00 0.21 0.00 0.00 66.02 64.45 1wg4 s SER 92 CO 0.21 -0.02 0.35 -0.55 0.41 0.00 0.00 173.24 173.63 1wg4 s SER 93 N -3.71 -0.28 -0.16 2.44 0.15 -1.26 -5.02 113.70 105.85 1wg4 s SER 93 Ca 0.33 0.36 -0.06 0.00 0.70 0.00 0.00 55.95 57.29 1wg4 s SER 93 Cb -0.09 0.49 0.01 0.00 -1.71 0.00 0.00 66.02 64.72 1wg4 s SER 93 CO 0.26 -0.33 0.22 0.61 1.20 0.00 0.00 173.24 175.21 1wg4 n GLY 94 N 1.88 -0.92 3.47 9.45 0.00 -1.26 -4.87 105.19 112.93 1wg4 n GLY 94 Ca -0.18 0.40 -0.37 0.00 0.00 0.00 0.00 46.02 45.87 1wg4 n GLY 94 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1wg4 n PRO 95 N -0.43 2.38 -4.44 1.61 -0.04 -1.26 -4.90 135.00 127.92 1wg4 n PRO 95 Ca 0.04 -2.77 -0.24 0.00 -0.04 0.00 0.00 63.50 60.49 1wg4 n PRO 95 Cb 0.17 -3.52 -0.09 0.00 -0.04 0.00 0.00 33.50 30.01 1wg4 n PRO 95 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 1wg4 s SER 96 N 5.11 3.81 -0.49 3.54 1.04 -1.26 -5.10 113.70 120.36 1wg4 s SER 96 Ca 0.60 -0.97 0.04 0.00 0.48 0.00 0.00 55.95 56.09 1wg4 s SER 96 Cb 0.04 -0.42 0.17 0.00 0.10 0.00 0.00 66.02 65.91 1wg4 s SER 96 CO 0.09 -0.01 0.39 -1.20 0.98 0.00 0.00 173.24 173.49 1wg4 n SER 97 N -0.71 0.48 0.00 7.02 7.64 -1.26 -5.22 113.62 121.57 1wg4 n SER 97 Ca -0.05 -2.61 0.00 0.00 1.01 0.00 0.00 58.87 57.22 1wg4 n SER 97 Cb 0.60 -0.61 0.00 0.00 -1.01 0.00 0.00 64.21 63.19 1wg4 n SER 97 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64