#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wg4 n SER 2 N 0.00 -2.99 -4.76 1.61 2.88 -1.26 -5.12 113.62 103.99 1wg4 n SER 2 Ca 0.00 0.73 -0.38 0.00 -1.33 0.00 0.00 58.87 57.89 1wg4 n SER 2 Cb 0.00 2.86 0.03 0.00 -0.75 0.00 0.00 64.21 66.34 1wg4 n SER 2 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 1wg4 s SER 3 N -2.71 5.54 -0.28 -3.46 0.15 -1.26 -5.02 113.70 106.67 1wg4 s SER 3 Ca 0.00 2.63 -0.00 0.00 0.70 0.00 0.00 55.95 59.27 1wg4 s SER 3 Cb 0.00 -2.63 0.14 0.00 -1.71 0.00 0.00 66.02 61.82 1wg4 s SER 3 CO 0.00 -1.37 0.31 -0.83 1.20 0.00 0.00 173.24 172.55 1wg4 s GLY 4 N -1.07 -0.21 -0.04 9.45 0.00 -1.26 -5.12 107.32 109.06 1wg4 s GLY 4 Ca 0.69 -0.14 0.00 0.00 0.00 0.00 0.00 44.72 45.27 1wg4 s GLY 4 CO 0.44 2.67 -0.01 -1.35 0.00 0.00 0.00 173.10 174.85 1wg4 s SER 5 N 2.39 0.85 0.52 1.64 1.04 -1.26 -5.09 113.70 113.80 1wg4 s SER 5 Ca 0.09 -0.06 0.00 0.00 0.48 0.00 0.00 55.95 56.46 1wg4 s SER 5 Cb -0.14 -0.32 0.00 0.00 0.10 0.00 0.00 66.02 65.66 1wg4 s SER 5 CO -0.30 -0.12 0.00 -0.24 0.98 0.00 0.00 173.24 173.56 1wg4 n SER 6 N 4.39 -7.50 0.00 7.02 2.88 -1.26 -4.88 113.62 114.27 1wg4 n SER 6 Ca -0.21 1.17 0.00 0.00 -1.33 0.00 0.00 58.87 58.50 1wg4 n SER 6 Cb 0.50 -4.59 0.00 0.00 -0.75 0.00 0.00 64.21 59.37 1wg4 n SER 6 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wg4 n GLY 7 N -4.19 1.65 0.00 0.46 0.00 -1.26 -4.98 105.19 96.87 1wg4 n GLY 7 Ca -0.06 -0.58 0.00 0.00 0.00 0.00 0.00 46.02 45.38 1wg4 n GLY 7 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1wg4 n GLY 8 N 0.00 3.60 3.82 -0.02 0.00 -1.26 -5.15 105.19 106.18 1wg4 n GLY 8 Ca 0.00 -0.46 -0.31 0.00 0.00 0.00 0.00 46.02 45.24 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 -3.10 3.01 0.94 1.61 0.04 -1.26 -5.05 135.00 131.19 1wg4 s PRO 9 Ca 0.00 0.98 -0.13 0.00 0.04 0.00 0.00 61.00 61.89 1wg4 s PRO 9 Cb 0.00 -2.00 0.15 0.00 0.04 0.00 0.00 34.50 32.69 1wg4 s PRO 9 CO 0.00 -1.04 1.15 -1.25 0.04 0.00 0.00 177.00 175.90 1wg4 s PRO 10 N -4.91 0.94 -0.26 0.56 0.04 -1.26 -5.07 135.00 125.03 1wg4 s PRO 10 Ca 0.59 0.21 -0.03 0.00 0.04 0.00 0.00 61.00 61.81 1wg4 s PRO 10 Cb -0.14 -1.82 0.11 0.00 0.04 0.00 0.00 34.50 32.69 1wg4 s PRO 10 CO 0.52 -2.32 0.22 0.99 0.04 0.00 0.00 177.00 176.45 1wg4 s THR 11 N -3.31 -0.27 -0.27 1.26 2.01 -1.26 -5.02 115.64 108.78 1wg4 s THR 11 Ca 0.65 -0.45 -0.05 0.00 0.31 0.00 0.00 61.69 62.16 1wg4 s THR 11 Cb -0.14 -0.88 -0.06 0.00 0.01 0.00 0.00 72.50 71.43 1wg4 s THR 11 CO 0.53 -0.46 3.08 -2.11 -0.69 0.00 0.00 174.62 174.97 1wg4 n ARG 12 N 5.29 2.21 -4.60 4.92 0.00 -1.26 -4.87 116.66 118.36 1wg4 n ARG 12 Ca -0.04 -1.78 -0.27 0.00 -0.00 0.00 0.00 57.85 55.75 1wg4 n ARG 12 Cb 0.46 -2.06 -0.10 0.00 -0.00 0.00 0.00 32.46 30.76 1wg4 n ARG 12 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.63 178.66 1wg4 s ARG 13 N -0.65 1.94 0.94 2.89 3.00 -1.26 -5.12 118.95 120.69 1wg4 s ARG 13 Ca 0.61 -2.14 -0.12 0.00 0.00 0.00 0.00 55.73 54.07 1wg4 s ARG 13 Cb 0.35 -1.26 0.05 0.00 0.00 0.00 0.00 34.95 34.09 1wg4 s ARG 13 CO -0.13 -0.23 0.50 0.43 0.00 0.00 0.00 175.30 175.87 1wg4 n SER 14 N -1.02 -1.78 -3.46 0.23 7.64 -1.26 -4.94 113.62 109.03 1wg4 n SER 14 Ca -0.08 0.34 -0.30 0.00 1.01 0.00 0.00 58.87 59.84 1wg4 n SER 14 Cb 0.67 -1.24 -0.06 0.00 -1.01 0.00 0.00 64.21 62.57 1wg4 n SER 14 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 1wg4 n ASP 15 N -1.67 4.43 -3.55 6.43 8.00 -1.26 -4.96 116.55 123.97 1wg4 n ASP 15 Ca 0.07 -3.48 -0.25 0.00 0.71 0.00 0.00 54.79 51.84 1wg4 n ASP 15 Cb 0.53 -0.77 -0.15 0.00 -0.02 0.00 0.00 41.12 40.71 1wg4 n ASP 15 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 1wg4 s PHE 16 N -2.73 0.09 0.43 1.24 0.08 -1.26 -5.10 117.98 110.73 1wg4 s PHE 16 Ca 0.40 -0.39 0.03 0.00 0.12 0.00 0.00 56.93 57.09 1wg4 s PHE 16 Cb 0.15 -0.68 -0.03 0.00 -0.57 0.00 0.00 43.02 41.89 1wg4 s PHE 16 CO -0.01 -0.67 0.07 -0.98 -0.10 0.00 0.00 175.22 173.53 1wg4 s ARG 17 N 2.18 1.99 -0.08 0.44 1.70 -1.26 -0.78 118.95 123.14 1wg4 s ARG 17 Ca 0.06 -2.22 -0.01 0.00 -0.47 0.00 0.00 55.73 53.09 1wg4 s ARG 17 Cb -0.16 -1.02 0.03 0.00 -0.57 0.00 0.00 34.95 33.23 1wg4 s ARG 17 CO -0.21 -0.38 -0.02 0.14 -1.08 0.00 0.00 175.30 173.75 1wg4 s VAL 18 N -3.07 0.55 -0.08 4.99 -7.23 0.41 -4.71 120.40 111.27 1wg4 s VAL 18 Ca 0.20 0.00 -0.26 0.00 -1.81 0.00 0.00 61.98 60.11 1wg4 s VAL 18 Cb 0.03 -0.68 -0.03 0.00 0.56 0.00 0.00 36.38 36.27 1wg4 s VAL 18 CO 0.11 0.28 0.82 -0.76 -0.31 0.00 0.00 175.10 175.24 1wg4 s LEU 19 N 1.90 4.29 -0.02 1.32 1.43 0.42 -2.96 118.68 125.06 1wg4 s LEU 19 Ca 0.05 1.31 0.05 0.00 -1.03 0.00 0.00 54.13 54.52 1wg4 s LEU 19 Cb -0.12 -3.26 -0.03 0.00 0.03 0.00 0.00 46.19 42.81 1wg4 s LEU 19 CO -0.06 -0.24 -0.18 -0.69 0.23 0.00 0.00 176.35 175.41 1wg4 s VAL 20 N 1.27 2.78 0.04 -1.59 1.01 -0.65 -1.08 120.40 122.18 1wg4 s VAL 20 Ca 0.42 -0.93 -0.06 0.00 0.00 0.00 0.00 61.98 61.41 1wg4 s VAL 20 Cb -0.18 -2.09 -0.01 0.00 0.00 0.00 0.00 36.38 34.09 1wg4 s VAL 20 CO 0.19 0.52 0.10 -0.94 0.00 0.00 0.00 175.10 174.96 1wg4 s SER 21 N -0.91 0.17 -0.05 3.32 1.04 -1.11 -0.38 113.70 115.77 1wg4 s SER 21 Ca 0.12 -0.51 -0.00 0.00 0.48 0.00 0.00 55.95 56.04 1wg4 s SER 21 Cb -0.10 0.23 -0.00 0.00 0.10 0.00 0.00 66.02 66.24 1wg4 s SER 21 CO 0.02 -0.50 0.05 0.61 0.98 0.00 0.00 173.24 174.39 1wg4 n GLY 22 N 0.81 0.70 3.81 7.32 0.00 0.42 -2.12 105.19 116.14 1wg4 n GLY 22 Ca -0.19 -0.23 -0.23 0.00 0.00 0.00 0.00 46.02 45.37 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 -3.02 3.77 0.94 0.99 1.43 0.36 -3.79 118.68 119.37 1wg4 s LEU 23 Ca 0.02 -0.25 -0.13 0.00 -1.03 0.00 0.00 54.13 52.74 1wg4 s LEU 23 Cb -0.00 -2.32 0.16 0.00 0.03 0.00 0.00 46.19 44.05 1wg4 s LEU 23 CO 0.04 -0.01 1.15 -2.16 0.23 0.00 0.00 176.35 175.60 1wg4 s PRO 24 N -3.68 0.91 0.49 1.29 0.04 -1.26 -4.43 135.00 128.36 1wg4 s PRO 24 Ca 0.32 0.20 0.28 0.00 0.04 0.00 0.00 61.00 61.84 1wg4 s PRO 24 Cb -0.08 -1.82 0.86 0.00 0.04 0.00 0.00 34.50 33.50 1wg4 s PRO 24 CO 0.24 -2.34 1.80 -1.00 0.04 0.00 0.00 177.00 175.75 1wg4 h PRO 25 N -1.60 0.00 0.00 0.56 0.13 -2.00 -2.92 132.00 126.17 1wg4 h PRO 25 Ca -0.49 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.64 1wg4 h PRO 25 Cb 1.32 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.45 1wg4 h PRO 25 CO 0.58 0.01 -1.49 0.43 -0.23 0.00 0.00 178.00 177.29 1wg4 n SER 26 N -3.10 0.50 -4.59 1.44 7.64 -1.26 -4.98 113.62 109.28 1wg4 n SER 26 Ca 0.02 -0.50 -0.49 0.00 1.01 0.00 0.00 58.87 58.92 1wg4 n SER 26 Cb 0.42 1.49 -0.04 0.00 -1.01 0.00 0.00 64.21 65.07 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 1.38 0.15 3.55 0.23 0.00 -1.11 -4.12 105.19 105.27 1wg4 n GLY 27 Ca 0.00 0.55 -0.25 0.00 0.00 0.00 0.00 46.02 46.31 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 0.06 3.27 0.13 1.61 0.01 -1.26 -4.91 113.70 112.61 1wg4 s SER 28 Ca 0.74 -1.36 -0.11 0.00 1.31 0.00 0.00 55.95 56.53 1wg4 s SER 28 Cb -0.84 -0.27 -0.07 0.00 0.21 0.00 0.00 66.02 65.04 1wg4 s SER 28 CO 0.51 -0.50 1.40 4.11 0.41 0.00 0.00 173.24 179.18 1wg4 h TRP 29 N 1.92 1.06 0.00 2.43 5.08 -1.93 -1.81 115.95 122.70 1wg4 h TRP 29 Ca -0.43 -0.39 0.00 0.00 1.08 0.00 0.00 58.89 59.15 1wg4 h TRP 29 Cb 1.24 -0.19 0.00 0.00 -3.00 0.00 0.00 29.16 27.21 1wg4 h TRP 29 CO 0.67 1.21 0.00 0.94 -1.28 0.00 0.00 178.44 179.99 1wg4 n GLN 30 N -3.99 0.00 -0.26 0.12 0.00 -1.26 0.17 117.38 112.16 1wg4 n GLN 30 Ca -0.05 0.57 0.07 0.00 -0.00 0.00 0.00 57.00 57.59 1wg4 n GLN 30 Cb 0.64 -1.34 0.20 0.00 0.00 0.00 0.00 30.24 29.75 1wg4 n GLN 30 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.06 176.62 1wg4 h ASP 31 N 0.00 0.19 -0.24 1.69 5.19 -1.94 0.14 116.42 121.46 1wg4 h ASP 31 Ca 0.00 0.13 0.06 0.00 -0.62 0.00 0.00 57.03 56.60 1wg4 h ASP 31 Cb 0.00 0.13 -0.06 0.00 0.18 0.00 0.00 39.33 39.58 1wg4 h ASP 31 CO 0.00 0.04 -0.16 0.25 -3.12 0.00 0.00 179.24 176.25 1wg4 h LEU 32 N 0.38 -0.52 0.36 1.55 6.46 -0.86 0.57 115.31 123.25 1wg4 h LEU 32 Ca 0.44 0.11 -0.02 0.00 -0.12 0.00 0.00 57.88 58.29 1wg4 h LEU 32 Cb 0.73 0.27 -0.00 0.00 -0.73 0.00 0.00 40.66 40.92 1wg4 h LEU 32 CO -0.46 -0.20 -0.22 0.50 -0.62 0.00 0.00 178.44 177.44 1wg4 h LYS 33 N -0.15 -0.52 -1.92 1.25 3.64 0.42 0.81 116.57 120.10 1wg4 h LYS 33 Ca 0.13 0.04 0.56 0.00 -1.27 0.00 0.00 60.65 60.11 1wg4 h LYS 33 Cb 0.35 0.12 -0.08 0.00 -0.41 0.00 0.00 32.23 32.21 1wg4 h LYS 33 CO -0.33 -0.35 1.42 -0.25 -2.27 0.00 0.00 179.45 177.67 1wg4 n ASP 34 N -3.64 0.00 -0.00 4.20 9.92 0.24 0.25 116.55 127.52 1wg4 n ASP 34 Ca -0.07 0.98 -0.19 0.00 -0.53 0.00 0.00 54.79 54.98 1wg4 n ASP 34 Cb 0.22 -0.48 -0.14 0.00 -0.64 0.00 0.00 41.12 40.09 1wg4 n ASP 34 CO 0.00 0.00 0.00 -0.74 0.13 0.00 0.00 177.20 176.59 1wg4 h HIS 35 N 0.00 0.35 -0.67 1.24 2.76 0.26 -3.35 115.15 115.74 1wg4 h HIS 35 Ca 0.91 -0.25 -0.07 0.00 -2.20 0.00 0.00 60.37 58.76 1wg4 h HIS 35 Cb 3.73 -0.01 -0.03 0.00 1.55 0.00 0.00 27.41 32.65 1wg4 h HIS 35 CO 0.00 1.33 0.16 0.52 -1.30 0.00 0.00 177.93 178.64 1wg4 h MET 36 N -0.55 1.07 -0.98 5.26 2.86 1.03 -2.45 114.93 121.17 1wg4 h MET 36 Ca -0.18 -0.25 0.28 0.00 -2.06 0.00 0.00 59.70 57.50 1wg4 h MET 36 Cb 1.50 -0.14 -0.04 0.00 0.06 0.00 0.00 31.60 32.98 1wg4 h MET 36 CO 0.06 0.94 1.09 0.00 1.06 0.00 0.00 176.91 180.06 1wg4 h ARG 37 N 1.01 0.00 -0.55 1.72 3.08 0.14 -1.28 114.38 118.50 1wg4 h ARG 37 Ca 0.21 0.00 0.22 0.00 0.07 0.00 0.00 59.98 60.48 1wg4 h ARG 37 Cb 0.36 0.00 -0.10 0.00 0.08 0.00 0.00 29.97 30.31 1wg4 h ARG 37 CO 0.00 0.00 0.26 0.39 -1.07 0.00 0.00 179.97 179.55 1wg4 n GLU 38 N -3.37 -0.03 0.00 0.04 -0.58 -0.92 -0.95 120.64 114.82 1wg4 n GLU 38 Ca 0.22 0.77 0.00 0.00 -0.42 0.00 0.00 57.16 57.73 1wg4 n GLU 38 Cb 1.40 -1.36 0.00 0.00 -0.57 0.00 0.00 31.44 30.90 1wg4 n GLU 38 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1wg4 n ALA 39 N -2.71 0.00 -2.56 0.62 0.00 -0.48 -4.95 120.51 110.43 1wg4 n ALA 39 Ca 0.20 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.64 1wg4 n ALA 39 Cb 0.67 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.12 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 0.55 4.15 3.78 0.00 0.00 -0.12 -4.94 105.19 108.60 1wg4 n GLY 40 Ca 0.00 -0.38 -0.39 0.00 0.00 0.00 0.00 46.02 45.25 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 1.44 7.04 -0.28 1.61 2.15 -1.26 -4.60 116.67 122.77 1wg4 s ASP 41 Ca 0.00 1.24 -0.08 0.00 0.43 0.00 0.00 52.55 54.14 1wg4 s ASP 41 Cb 0.00 -2.38 -0.01 0.00 -0.30 0.00 0.00 42.92 40.24 1wg4 s ASP 41 CO 0.00 0.16 0.09 -0.69 -0.17 0.00 0.00 175.17 174.56 1wg4 s VAL 42 N -0.54 4.21 -0.13 1.11 1.01 -1.26 -3.91 120.40 120.90 1wg4 s VAL 42 Ca 0.31 -0.44 0.18 0.00 0.00 0.00 0.00 61.98 62.03 1wg4 s VAL 42 Cb -0.19 -3.08 -0.17 0.00 0.00 0.00 0.00 36.38 32.94 1wg4 s VAL 42 CO 0.19 0.18 0.70 0.00 0.00 0.00 0.00 175.10 176.17 1wg4 s TYR 44 N -2.95 1.52 -0.19 0.00 6.14 -1.26 -4.97 117.35 115.65 1wg4 s TYR 44 Ca -0.04 -0.50 -0.04 0.00 0.64 0.00 0.00 57.07 57.13 1wg4 s TYR 44 Cb 0.09 -1.07 0.09 0.00 0.42 0.00 0.00 41.96 41.49 1wg4 s TYR 44 CO 0.82 -0.22 0.30 0.00 0.64 0.00 0.00 175.55 177.10 1wg4 s ALA 45 N 0.35 -0.69 0.12 3.97 0.00 -1.26 -1.77 121.76 122.48 1wg4 s ALA 45 Ca -0.09 0.81 -0.06 0.00 0.00 0.00 0.00 51.96 52.62 1wg4 s ALA 45 Cb -0.13 -1.31 -0.02 0.00 0.00 0.00 0.00 23.12 21.66 1wg4 s ALA 45 CO 0.03 -0.97 0.17 -0.51 0.00 0.00 0.00 175.76 174.48 1wg4 s ASP 46 N 2.45 0.18 -0.01 0.00 1.11 -0.32 -5.01 116.67 115.07 1wg4 s ASP 46 Ca 0.05 -0.91 -0.01 0.00 0.18 0.00 0.00 52.55 51.87 1wg4 s ASP 46 Cb -0.14 0.35 0.00 0.00 1.07 0.00 0.00 42.92 44.20 1wg4 s ASP 46 CO -0.12 -0.78 0.02 0.54 1.18 0.00 0.00 175.17 176.02 1wg4 s VAL 47 N -3.95 -0.01 0.42 -1.27 0.11 -1.26 -1.38 120.40 113.05 1wg4 s VAL 47 Ca 0.14 0.02 0.08 0.00 -2.93 0.00 0.00 61.98 59.29 1wg4 s VAL 47 Cb 0.05 -0.04 -0.03 0.00 -1.53 0.00 0.00 36.38 34.83 1wg4 s VAL 47 CO -0.04 0.01 0.32 -1.10 -3.33 0.00 0.00 175.10 170.96 1wg4 s GLN 48 N 0.11 2.44 0.51 1.54 -0.21 -0.81 -4.97 119.66 118.27 1wg4 s GLN 48 Ca -0.01 -1.64 -0.09 0.00 0.02 0.00 0.00 55.36 53.65 1wg4 s GLN 48 Cb -0.01 -2.25 0.13 0.00 1.00 0.00 0.00 33.01 31.87 1wg4 s GLN 48 CO -0.00 -0.18 0.50 1.17 -2.12 0.00 0.00 175.29 174.65 1wg4 n LYS 49 N -1.46 -1.65 0.00 2.91 3.00 -1.26 -3.46 118.16 116.23 1wg4 n LYS 49 Ca 0.02 -0.79 0.00 0.00 -0.00 0.00 0.00 58.31 57.54 1wg4 n LYS 49 Cb 0.63 -0.69 0.00 0.00 0.00 0.00 0.00 35.03 34.97 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 -3.72 0.00 0.00 3.14 2.03 -1.26 -2.84 116.55 113.90 1wg4 n ASP 50 Ca 0.07 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.38 1wg4 n ASP 50 Cb 0.25 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.65 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 3.69 0.27 0.00 -1.26 -4.71 105.19 103.19 1wg4 n GLY 51 Ca 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.75 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 2.11 0.24 1.61 -1.94 -1.13 0.16 119.30 120.35 1wg4 s MET 52 Ca 0.00 -2.02 -0.18 0.00 -1.71 0.00 0.00 55.69 51.78 1wg4 s MET 52 Cb 0.00 -1.80 0.02 0.00 2.01 0.00 0.00 34.83 35.06 1wg4 s MET 52 CO 0.00 -0.13 0.61 0.20 -0.01 0.00 0.00 175.02 175.69 1wg4 s GLY 53 N -3.83 0.01 -0.17 -0.03 0.00 0.49 -1.92 107.32 101.87 1wg4 s GLY 53 Ca 0.35 -0.36 -0.14 0.00 0.00 0.00 0.00 44.72 44.58 1wg4 s GLY 53 CO 0.19 -0.23 0.44 -0.29 0.00 0.00 0.00 173.10 173.20 1wg4 s MET 54 N -3.92 0.49 -0.02 2.90 1.75 -0.48 -1.63 119.30 118.39 1wg4 s MET 54 Ca 0.12 0.66 -0.12 0.00 -1.25 0.00 0.00 55.69 55.11 1wg4 s MET 54 Cb -0.03 0.18 0.02 0.00 2.84 0.00 0.00 34.83 37.84 1wg4 s MET 54 CO 0.04 -0.09 0.25 0.14 -0.65 0.00 0.00 175.02 174.71 1wg4 s VAL 55 N 0.54 0.06 0.33 10.11 -7.23 -1.16 -1.17 120.40 121.88 1wg4 s VAL 55 Ca -0.03 -0.48 0.09 0.00 -1.81 0.00 0.00 61.98 59.75 1wg4 s VAL 55 Cb -0.04 -0.53 -0.05 0.00 0.56 0.00 0.00 36.38 36.31 1wg4 s VAL 55 CO -0.03 -0.27 0.02 -1.61 -0.31 0.00 0.00 175.10 172.91 1wg4 s GLU 56 N -1.17 2.13 0.01 4.82 0.41 -0.73 -0.44 118.70 123.73 1wg4 s GLU 56 Ca -0.12 -1.69 0.01 0.00 -0.41 0.00 0.00 54.97 52.76 1wg4 s GLU 56 Cb -0.06 -1.98 -0.01 0.00 -1.78 0.00 0.00 34.13 30.30 1wg4 s GLU 56 CO 0.03 0.16 -0.03 0.71 -0.49 0.00 0.00 175.26 175.65 1wg4 s TYR 57 N -2.48 0.23 -2.10 1.61 2.02 0.04 -3.66 117.35 113.00 1wg4 s TYR 57 Ca 0.35 -0.22 0.14 0.00 -0.37 0.00 0.00 57.07 56.97 1wg4 s TYR 57 Cb -0.01 -0.15 0.55 0.00 -0.40 0.00 0.00 41.96 41.95 1wg4 s TYR 57 CO 0.20 -0.06 1.40 1.28 -1.57 0.00 0.00 175.55 176.79 1wg4 n LEU 58 N 2.47 1.23 -3.78 -1.29 7.99 -1.25 -4.43 117.00 117.93 1wg4 n LEU 58 Ca -0.17 -0.57 -0.14 0.00 -0.01 0.00 0.00 56.01 55.13 1wg4 n LEU 58 Cb 0.58 -0.12 -0.15 0.00 -0.11 0.00 0.00 43.42 43.62 1wg4 n LEU 58 CO 0.24 0.28 -0.29 -0.13 -1.51 0.00 0.00 177.39 175.98 1wg4 s ARG 59 N -1.77 0.04 0.09 3.23 1.81 -1.26 -4.95 118.95 116.15 1wg4 s ARG 59 Ca 0.24 0.24 -0.28 0.00 -1.72 0.00 0.00 55.73 54.22 1wg4 s ARG 59 Cb 0.12 -0.16 -0.14 0.00 -0.45 0.00 0.00 34.95 34.33 1wg4 s ARG 59 CO 0.18 -0.13 1.67 -0.22 -0.68 0.00 0.00 175.30 176.12 1wg4 h LYS 60 N 6.99 -0.45 -0.46 3.54 3.64 -1.94 -2.64 116.57 125.25 1wg4 h LYS 60 Ca -0.40 0.03 0.09 0.00 -1.27 0.00 0.00 60.65 59.10 1wg4 h LYS 60 Cb 1.15 0.10 -0.10 0.00 -0.41 0.00 0.00 32.23 32.97 1wg4 h LYS 60 CO 0.45 -0.30 -0.31 0.93 -2.27 0.00 0.00 179.45 177.95 1wg4 h GLU 61 N -0.46 -0.20 -0.82 1.90 5.08 -1.99 0.48 114.58 118.57 1wg4 h GLU 61 Ca -0.02 0.01 0.15 0.00 -1.00 0.00 0.00 59.36 58.51 1wg4 h GLU 61 Cb 0.40 0.05 -0.15 0.00 0.50 0.00 0.00 28.75 29.55 1wg4 h GLU 61 CO 0.00 -0.13 -0.28 -0.44 -1.00 0.00 0.00 179.01 177.16 1wg4 h ASP 62 N -0.21 -1.01 0.09 1.42 3.32 -1.85 1.55 116.42 119.74 1wg4 h ASP 62 Ca 0.20 0.26 0.01 0.00 0.02 0.00 0.00 57.03 57.51 1wg4 h ASP 62 Cb 0.53 0.58 -0.03 0.00 0.22 0.00 0.00 39.33 40.64 1wg4 h ASP 62 CO -0.58 -0.29 -0.31 -0.03 -1.72 0.00 0.00 179.24 176.31 1wg4 h MET 63 N -0.04 -0.44 -0.53 3.56 4.05 -0.58 0.27 114.93 121.22 1wg4 h MET 63 Ca 0.35 0.03 0.06 0.00 -0.28 0.00 0.00 59.70 59.87 1wg4 h MET 63 Cb 0.60 0.10 -0.06 0.00 -0.80 0.00 0.00 31.60 31.44 1wg4 h MET 63 CO -0.85 -0.29 0.22 0.93 0.23 0.00 0.00 176.91 177.15 1wg4 h GLU 64 N -0.46 0.41 0.03 0.39 5.08 -0.55 0.49 114.58 119.98 1wg4 h GLU 64 Ca -0.01 -0.02 0.01 0.00 -1.00 0.00 0.00 59.36 58.34 1wg4 h GLU 64 Cb 0.45 -0.09 -0.03 0.00 0.50 0.00 0.00 28.75 29.58 1wg4 h GLU 64 CO -0.16 0.27 -0.28 -0.92 -1.00 0.00 0.00 179.01 176.93 1wg4 h TYR 65 N 0.43 -0.80 -0.89 4.33 5.03 0.26 0.27 116.97 125.60 1wg4 h TYR 65 Ca 0.25 0.02 0.05 0.00 2.58 0.00 0.00 58.73 61.63 1wg4 h TYR 65 Cb 0.24 0.35 -0.05 0.00 1.55 0.00 0.00 36.73 38.81 1wg4 h TYR 65 CO -0.14 -0.30 0.58 0.00 -1.32 0.00 0.00 178.16 176.98 1wg4 h ALA 66 N -0.99 1.48 -0.02 1.82 0.00 -0.29 0.56 119.26 121.82 1wg4 h ALA 66 Ca 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 54.91 54.91 1wg4 h ALA 66 Cb 0.38 -0.29 -0.06 0.00 0.00 0.00 0.00 17.79 17.82 1wg4 h ALA 66 CO -0.17 0.41 -0.43 -0.07 0.00 0.00 0.00 179.25 179.00 1wg4 h LEU 67 N 1.07 -1.31 0.13 0.00 3.38 0.92 0.57 115.31 120.07 1wg4 h LEU 67 Ca 0.37 0.16 -0.01 0.00 0.09 0.00 0.00 57.88 58.49 1wg4 h LEU 67 Cb 0.10 0.51 0.00 0.00 0.09 0.00 0.00 40.66 41.37 1wg4 h LEU 67 CO -0.12 -0.46 -0.06 0.03 0.09 0.00 0.00 178.44 177.91 1wg4 h ARG 68 N -0.57 -0.17 -0.60 1.13 2.47 0.08 0.46 114.38 117.17 1wg4 h ARG 68 Ca 0.05 0.01 0.05 0.00 -1.26 0.00 0.00 59.98 58.83 1wg4 h ARG 68 Cb 0.66 0.04 -0.07 0.00 -1.65 0.00 0.00 29.97 28.94 1wg4 h ARG 68 CO -0.33 -0.12 -0.35 1.63 0.56 0.00 0.00 179.97 181.36 1wg4 n LYS 69 N -2.99 -0.26 0.05 0.04 4.01 0.19 0.27 118.16 119.46 1wg4 n LYS 69 Ca -0.02 1.14 -0.12 0.00 -0.51 0.00 0.00 58.31 58.79 1wg4 n LYS 69 Cb 0.07 -1.68 -0.07 0.00 -0.51 0.00 0.00 35.03 32.84 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 -0.03 0.00 -0.35 3.38 0.03 -3.45 115.31 114.89 1wg4 h LEU 70 Ca 0.10 -0.03 0.00 0.00 0.09 0.00 0.00 57.88 58.03 1wg4 h LEU 70 Cb 0.25 0.01 0.00 0.00 0.09 0.00 0.00 40.66 41.00 1wg4 h LEU 70 CO -0.56 0.01 0.00 -0.67 0.09 0.00 0.00 178.44 177.31 1wg4 n ASP 71 N -5.09 0.00 -2.48 -0.43 -0.08 0.16 -2.95 116.55 105.69 1wg4 n ASP 71 Ca -0.07 0.00 -0.04 0.00 -1.51 0.00 0.00 54.79 53.17 1wg4 n ASP 71 Cb 0.06 0.00 -0.03 0.00 2.34 0.00 0.00 41.12 43.48 1wg4 n ASP 71 CO 0.00 0.00 0.00 -0.67 0.12 0.00 0.00 177.20 176.65 1wg4 n ASP 72 N 0.00 -3.11 -3.56 1.67 -0.08 -1.25 -4.91 116.55 105.31 1wg4 n ASP 72 Ca 0.00 1.46 -0.13 0.00 -1.51 0.00 0.00 54.79 54.61 1wg4 n ASP 72 Cb 0.00 -5.13 -0.05 0.00 2.34 0.00 0.00 41.12 38.28 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 -0.62 0.00 -0.49 5.18 -4.23 -1.15 -5.00 115.64 109.32 1wg4 s THR 73 Ca -0.20 -1.63 -0.08 0.00 -1.18 0.00 0.00 61.69 58.61 1wg4 s THR 73 Cb 0.01 -2.51 0.13 0.00 1.34 0.00 0.00 72.50 71.47 1wg4 s THR 73 CO 0.53 0.00 0.35 -0.75 -0.54 0.00 0.00 174.62 174.21 1wg4 s LYS 74 N -3.45 2.46 0.06 3.99 2.20 -1.26 -2.26 119.74 121.48 1wg4 s LYS 74 Ca 0.30 -1.88 -0.26 0.00 -0.36 0.00 0.00 55.97 53.77 1wg4 s LYS 74 Cb 0.01 -3.88 -0.06 0.00 -1.51 0.00 0.00 37.83 32.39 1wg4 s LYS 74 CO 0.17 -1.18 0.80 0.12 -0.36 0.00 0.00 175.35 174.90 1wg4 s PHE 75 N 1.14 3.76 -0.31 4.03 5.36 0.89 -4.83 117.98 128.01 1wg4 s PHE 75 Ca 0.08 1.54 -0.07 0.00 -0.96 0.00 0.00 56.93 57.52 1wg4 s PHE 75 Cb -0.24 -2.86 0.02 0.00 -0.34 0.00 0.00 43.02 39.59 1wg4 s PHE 75 CO -0.02 0.27 0.10 0.50 -1.46 0.00 0.00 175.22 174.61 1wg4 s ARG 76 N -0.10 2.93 1.11 10.12 3.52 -1.26 -0.44 118.95 134.83 1wg4 s ARG 76 Ca 0.40 -0.97 -0.12 0.00 -0.13 0.00 0.00 55.73 54.90 1wg4 s ARG 76 Cb -0.21 -3.43 0.25 0.00 -1.56 0.00 0.00 34.95 30.01 1wg4 s ARG 76 CO 0.24 -0.53 1.05 -1.54 -0.81 0.00 0.00 175.30 173.71 1wg4 s SER 77 N 1.47 1.42 0.04 -2.12 1.04 0.21 -4.84 113.70 110.93 1wg4 s SER 77 Ca 0.01 1.55 0.16 0.00 0.48 0.00 0.00 55.95 58.15 1wg4 s SER 77 Cb -0.18 -2.27 0.69 0.00 0.10 0.00 0.00 66.02 64.36 1wg4 s SER 77 CO 0.03 -3.93 1.51 0.00 0.98 0.00 0.00 173.24 171.83 1wg4 n HIS 78 N -4.74 0.13 1.45 5.02 1.44 -1.26 -1.29 115.22 115.98 1wg4 n HIS 78 Ca 0.04 0.05 0.14 0.00 -2.01 0.00 0.00 57.72 55.94 1wg4 n HIS 78 Cb 0.54 -0.58 0.50 0.00 0.12 0.00 0.00 29.99 30.57 1wg4 n HIS 78 CO 0.00 0.00 0.00 0.39 -2.81 0.00 0.00 176.34 173.92 1wg4 n GLU 79 N -1.62 1.43 0.00 -1.40 -0.58 -1.26 -4.91 120.64 112.30 1wg4 n GLU 79 Ca 0.03 -0.81 0.00 0.00 -0.42 0.00 0.00 57.16 55.96 1wg4 n GLU 79 Cb 0.18 -1.48 0.00 0.00 -0.57 0.00 0.00 31.44 29.57 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 1.21 3.22 3.65 0.62 0.00 -0.41 -5.04 105.19 108.45 1wg4 n GLY 80 Ca 0.17 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.86 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 -1.36 0.13 -4.32 1.61 1.02 -1.26 -4.62 120.64 111.84 1wg4 n GLU 81 Ca 0.00 0.12 -0.20 0.00 -0.02 0.00 0.00 57.16 57.06 1wg4 n GLU 81 Cb 0.00 -2.35 -0.13 0.00 -0.02 0.00 0.00 31.44 28.94 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 -2.15 1.10 0.20 2.62 -4.23 -1.26 0.66 115.64 112.59 1wg4 s THR 82 Ca 0.71 -1.05 -0.13 0.00 -1.18 0.00 0.00 61.69 60.04 1wg4 s THR 82 Cb -0.29 -1.01 0.00 0.00 1.34 0.00 0.00 72.50 72.54 1wg4 s THR 82 CO 0.53 -0.04 0.43 -0.44 -0.54 0.00 0.00 174.62 174.56 1wg4 s SER 83 N -1.25 -0.10 -0.22 3.99 0.01 0.42 -4.98 113.70 111.57 1wg4 s SER 83 Ca 0.01 -0.77 -0.10 0.00 1.31 0.00 0.00 55.95 56.40 1wg4 s SER 83 Cb -0.08 0.53 -0.05 0.00 0.21 0.00 0.00 66.02 66.63 1wg4 s SER 83 CO 0.01 -1.03 0.14 -0.47 0.41 0.00 0.00 173.24 172.30 1wg4 s TYR 84 N -3.96 3.34 0.20 2.43 5.04 -1.26 -0.07 117.35 123.07 1wg4 s TYR 84 Ca 0.16 0.24 0.01 0.00 -2.44 0.00 0.00 57.07 55.04 1wg4 s TYR 84 Cb 0.01 -2.21 0.01 0.00 0.35 0.00 0.00 41.96 40.11 1wg4 s TYR 84 CO 0.02 0.15 0.06 0.44 -1.34 0.00 0.00 175.55 174.89 1wg4 n ILE 85 N 3.95 0.00 -3.74 3.14 -5.35 -0.96 -4.67 119.36 111.74 1wg4 n ILE 85 Ca -0.16 -0.88 -0.12 0.00 -0.27 0.00 0.00 62.75 61.33 1wg4 n ILE 85 Cb 0.52 -0.03 -0.12 0.00 -1.74 0.00 0.00 39.64 38.27 1wg4 n ILE 85 CO 0.00 0.00 0.00 -0.13 -1.76 0.00 0.00 176.55 174.66 1wg4 s ARG 86 N -2.76 0.27 -0.24 6.28 1.81 -0.90 -3.49 118.95 119.91 1wg4 s ARG 86 Ca 0.05 0.54 -0.07 0.00 -1.72 0.00 0.00 55.73 54.52 1wg4 s ARG 86 Cb -0.00 -0.03 -0.03 0.00 -0.45 0.00 0.00 34.95 34.44 1wg4 s ARG 86 CO 0.03 -0.13 0.07 0.08 -0.68 0.00 0.00 175.30 174.68 1wg4 s VAL 87 N 0.98 4.39 0.08 3.52 1.01 -1.26 -2.76 120.40 126.35 1wg4 s VAL 87 Ca -0.07 -0.15 -0.10 0.00 0.00 0.00 0.00 61.98 61.67 1wg4 s VAL 87 Cb -0.08 -3.04 0.00 0.00 0.00 0.00 0.00 36.38 33.26 1wg4 s VAL 87 CO -0.07 0.35 0.21 -0.72 0.00 0.00 0.00 175.10 174.87 1wg4 s TYR 88 N 1.49 0.08 0.00 5.22 1.13 -0.24 -4.58 117.35 120.45 1wg4 s TYR 88 Ca 0.06 -0.43 0.00 0.00 -1.41 0.00 0.00 57.07 55.29 1wg4 s TYR 88 Cb -0.15 -0.02 0.00 0.00 -1.10 0.00 0.00 41.96 40.69 1wg4 s TYR 88 CO 0.04 -0.52 0.00 -0.35 -2.51 0.00 0.00 175.55 172.20 1wg4 n PRO 89 N 0.16 -0.28 -2.48 -3.49 -0.04 -1.26 0.16 135.00 127.76 1wg4 n PRO 89 Ca -0.16 0.00 -0.20 0.00 -0.04 0.00 0.00 63.50 63.10 1wg4 n PRO 89 Cb 0.61 0.00 0.02 0.00 -0.04 0.00 0.00 33.50 34.09 1wg4 n PRO 89 CO 0.00 0.00 0.00 -0.85 -0.04 0.00 0.00 175.50 174.61 1wg4 n GLU 90 N -1.07 2.72 -2.24 0.54 0.28 -1.26 -4.43 120.64 115.19 1wg4 n GLU 90 Ca 0.00 -4.04 -0.01 0.00 -0.16 0.00 0.00 57.16 52.95 1wg4 n GLU 90 Cb 0.00 -1.94 -0.01 0.00 1.43 0.00 0.00 31.44 30.92 1wg4 n GLU 90 CO 0.00 0.00 0.00 -2.13 -0.16 0.00 0.00 177.13 174.84 1wg4 n ARG 91 N -0.42 -2.37 0.06 3.44 0.63 -1.26 -5.05 116.66 111.69 1wg4 n ARG 91 Ca 0.29 2.04 0.00 0.00 -0.92 0.00 0.00 57.85 59.27 1wg4 n ARG 91 Cb 0.77 -3.70 0.00 0.00 0.45 0.00 0.00 32.46 29.98 1wg4 n ARG 91 CO 0.00 0.00 0.00 0.43 -2.51 0.00 0.00 177.63 175.55 1wg4 n SER 92 N 0.60 0.81 -3.84 6.15 7.64 -1.26 -5.10 113.62 118.62 1wg4 n SER 92 Ca -0.07 0.19 -0.13 0.00 1.01 0.00 0.00 58.87 59.87 1wg4 n SER 92 Cb 0.10 -0.19 -0.14 0.00 -1.01 0.00 0.00 64.21 62.98 1wg4 n SER 92 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 1wg4 s SER 93 N -5.73 -0.03 0.46 6.43 1.04 -1.26 -5.17 113.70 109.44 1wg4 s SER 93 Ca 0.00 0.09 0.07 0.00 0.48 0.00 0.00 55.95 56.59 1wg4 s SER 93 Cb 0.00 0.07 -0.00 0.00 0.10 0.00 0.00 66.02 66.19 1wg4 s SER 93 CO 0.00 -0.04 0.37 -0.83 0.98 0.00 0.00 173.24 173.72 1wg4 s GLY 94 N 0.24 2.23 -0.90 7.32 0.00 -1.26 -5.04 107.32 109.91 1wg4 s GLY 94 Ca -0.02 -1.75 -0.24 0.00 0.00 0.00 0.00 44.72 42.70 1wg4 s GLY 94 CO -0.01 -1.81 1.67 2.56 0.00 0.00 0.00 173.10 175.51 1wg4 s PRO 95 N -4.16 3.04 -0.17 2.90 0.04 -1.26 -4.73 135.00 130.66 1wg4 s PRO 95 Ca 0.43 -0.51 -0.15 0.00 0.04 0.00 0.00 61.00 60.82 1wg4 s PRO 95 Cb -0.02 -5.00 -0.06 0.00 0.04 0.00 0.00 34.50 29.46 1wg4 s PRO 95 CO 0.25 -2.71 -0.27 0.45 0.04 0.00 0.00 177.00 174.77 1wg4 n SER 96 N 11.32 1.89 -3.58 6.66 2.88 -1.26 -5.08 113.62 126.44 1wg4 n SER 96 Ca 0.31 0.45 -0.08 0.00 -1.33 0.00 0.00 58.87 58.21 1wg4 n SER 96 Cb 0.49 -0.80 -0.04 0.00 -0.75 0.00 0.00 64.21 63.11 1wg4 n SER 96 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1wg4 s SER 97 N -5.95 -0.29 0.00 -3.46 0.01 -1.26 -5.35 113.70 97.39 1wg4 s SER 97 Ca -0.24 0.26 0.00 0.00 1.31 0.00 0.00 55.95 57.28 1wg4 s SER 97 Cb 0.04 0.25 0.00 0.00 0.21 0.00 0.00 66.02 66.52 1wg4 s SER 97 CO 0.36 -0.31 0.00 0.61 0.41 0.00 0.00 173.24 174.31