#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 -0.86 -0.15 1.61 0.01 -1.26 -5.05 113.70 108.00 1wg4 s SER 2 Ca 0.00 0.65 -0.15 0.00 1.31 0.00 0.00 55.95 57.76 1wg4 s SER 2 Cb 0.00 1.82 -0.06 0.00 0.21 0.00 0.00 66.02 68.00 1wg4 s SER 2 CO 0.00 -0.27 -0.29 -0.24 0.41 0.00 0.00 173.24 172.84 1wg4 n SER 3 N 5.41 1.78 -2.89 2.44 2.88 -1.26 -4.99 113.62 116.99 1wg4 n SER 3 Ca -0.02 0.30 -0.02 0.00 -1.33 0.00 0.00 58.87 57.80 1wg4 n SER 3 Cb 0.51 -0.68 0.01 0.00 -0.75 0.00 0.00 64.21 63.30 1wg4 n SER 3 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1wg4 s GLY 4 N -4.86 -1.40 -0.05 0.46 0.00 -1.26 -5.04 107.32 95.17 1wg4 s GLY 4 Ca -0.26 0.15 -0.15 0.00 0.00 0.00 0.00 44.72 44.47 1wg4 s GLY 4 CO 0.37 3.85 0.62 1.76 0.00 0.00 0.00 173.10 179.70 1wg4 h SER 5 N 5.56 -0.33 -4.14 1.64 0.02 -1.99 -3.48 113.55 110.84 1wg4 h SER 5 Ca 0.03 -0.10 0.01 0.00 -0.84 0.00 0.00 61.79 60.90 1wg4 h SER 5 Cb 1.16 0.08 -0.22 0.00 0.14 0.00 0.00 62.40 63.56 1wg4 h SER 5 CO 0.01 0.15 0.34 -0.55 -1.14 0.00 0.00 176.83 175.64 1wg4 s SER 6 N -5.17 -0.55 0.29 3.07 0.15 -1.26 -5.18 113.70 105.06 1wg4 s SER 6 Ca -0.08 0.81 0.10 0.00 0.70 0.00 0.00 55.95 57.48 1wg4 s SER 6 Cb 0.01 0.74 -0.05 0.00 -1.71 0.00 0.00 66.02 65.01 1wg4 s SER 6 CO 0.28 -0.36 -0.02 -0.83 1.20 0.00 0.00 173.24 173.51 1wg4 s GLY 7 N -0.52 1.81 0.00 9.45 0.00 -1.26 -4.93 107.32 111.88 1wg4 s GLY 7 Ca -0.03 -1.78 0.00 0.00 0.00 0.00 0.00 44.72 42.91 1wg4 s GLY 7 CO 0.02 -1.81 0.00 0.61 0.00 0.00 0.00 173.10 171.92 1wg4 n GLY 8 N -0.88 0.55 3.79 0.20 0.00 -1.26 -5.12 105.19 102.48 1wg4 n GLY 8 Ca -0.05 -0.10 -0.29 0.00 0.00 0.00 0.00 46.02 45.57 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 0.00 1.46 0.12 1.61 0.04 -1.26 -5.00 135.00 131.97 1wg4 s PRO 9 Ca 0.00 0.40 -0.30 0.00 0.04 0.00 0.00 61.00 61.14 1wg4 s PRO 9 Cb 0.00 -1.87 -0.07 0.00 0.04 0.00 0.00 34.50 32.61 1wg4 s PRO 9 CO 0.00 -2.00 1.14 -1.25 0.04 0.00 0.00 177.00 174.93 1wg4 s PRO 10 N -5.24 4.51 0.19 0.56 0.04 -1.26 -4.96 135.00 128.85 1wg4 s PRO 10 Ca 0.63 1.74 -0.32 0.00 0.04 0.00 0.00 61.00 63.08 1wg4 s PRO 10 Cb -0.15 -3.31 -0.15 0.00 0.04 0.00 0.00 34.50 30.93 1wg4 s PRO 10 CO 0.54 -0.08 1.21 -2.37 0.04 0.00 0.00 177.00 176.33 1wg4 n THR 11 N 3.11 0.97 -3.94 1.26 5.66 -1.26 -4.94 114.28 115.14 1wg4 n THR 11 Ca 0.06 -0.24 -0.30 0.00 -3.05 0.00 0.00 64.05 60.52 1wg4 n THR 11 Cb 0.46 -0.99 -0.14 0.00 -1.55 0.00 0.00 70.33 68.12 1wg4 n THR 11 CO 0.00 0.00 0.00 -0.13 -3.05 0.00 0.00 175.07 171.89 1wg4 s ARG 12 N -0.46 2.06 0.21 1.09 0.52 -1.26 -5.06 118.95 116.04 1wg4 s ARG 12 Ca 0.71 -2.75 0.04 0.00 -0.52 0.00 0.00 55.73 53.21 1wg4 s ARG 12 Cb -0.80 -3.32 -0.02 0.00 0.52 0.00 0.00 34.95 31.33 1wg4 s ARG 12 CO 0.52 -1.14 0.15 0.54 0.02 0.00 0.00 175.30 175.39 1wg4 n ARG 13 N 2.90 0.35 -1.40 3.54 3.00 -1.26 -5.14 116.66 118.65 1wg4 n ARG 13 Ca 0.08 -1.97 -0.36 0.00 -0.01 0.00 0.00 57.85 55.58 1wg4 n ARG 13 Cb 0.33 1.49 0.08 0.00 0.00 0.00 0.00 32.46 34.36 1wg4 n ARG 13 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.63 178.08 1wg4 n SER 14 N -2.12 0.59 -2.26 0.55 2.88 -1.26 -4.91 113.62 107.09 1wg4 n SER 14 Ca 0.03 0.69 -0.31 0.00 -1.33 0.00 0.00 58.87 57.94 1wg4 n SER 14 Cb 0.36 -1.41 0.05 0.00 -0.75 0.00 0.00 64.21 62.46 1wg4 n SER 14 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14 1wg4 n ASP 15 N -1.62 6.62 -3.97 -3.46 2.03 -1.26 -4.89 116.55 109.99 1wg4 n ASP 15 Ca 0.13 -3.78 -0.31 0.00 0.52 0.00 0.00 54.79 51.36 1wg4 n ASP 15 Cb 0.49 -0.74 -0.16 0.00 -0.72 0.00 0.00 41.12 39.99 1wg4 n ASP 15 CO 0.00 0.00 0.00 -0.36 -1.92 0.00 0.00 177.20 174.92 1wg4 s PHE 16 N -3.75 2.52 0.19 -0.67 0.08 -1.26 -5.09 117.98 110.00 1wg4 s PHE 16 Ca 0.59 -1.78 0.01 0.00 0.12 0.00 0.00 56.93 55.86 1wg4 s PHE 16 Cb 0.47 -1.64 -0.05 0.00 -0.57 0.00 0.00 43.02 41.23 1wg4 s PHE 16 CO -0.02 -0.78 0.06 -0.98 -0.10 0.00 0.00 175.22 173.39 1wg4 s ARG 17 N 1.35 1.16 -0.10 0.44 1.70 -1.26 0.15 118.95 122.40 1wg4 s ARG 17 Ca -0.05 -1.59 0.04 0.00 -0.47 0.00 0.00 55.73 53.66 1wg4 s ARG 17 Cb -0.18 -0.09 0.00 0.00 -0.57 0.00 0.00 34.95 34.11 1wg4 s ARG 17 CO -0.07 -0.24 -0.23 0.14 -1.08 0.00 0.00 175.30 173.83 1wg4 s VAL 18 N -3.83 2.02 -0.20 4.99 -7.23 0.01 -4.47 120.40 111.68 1wg4 s VAL 18 Ca 0.30 -0.99 -0.22 0.00 -1.81 0.00 0.00 61.98 59.26 1wg4 s VAL 18 Cb 0.07 -1.75 -0.02 0.00 0.56 0.00 0.00 36.38 35.24 1wg4 s VAL 18 CO 0.07 0.55 0.69 -0.76 -0.31 0.00 0.00 175.10 175.34 1wg4 s LEU 19 N 0.43 4.14 -0.09 1.32 1.43 0.52 -2.96 118.68 123.46 1wg4 s LEU 19 Ca -0.17 0.91 0.02 0.00 -1.03 0.00 0.00 54.13 53.85 1wg4 s LEU 19 Cb -0.18 -2.98 -0.02 0.00 0.03 0.00 0.00 46.19 43.04 1wg4 s LEU 19 CO 0.07 -0.33 -0.13 -0.69 0.23 0.00 0.00 176.35 175.50 1wg4 s VAL 20 N 2.08 3.08 -0.08 -1.59 1.01 -0.66 -1.50 120.40 122.75 1wg4 s VAL 20 Ca 0.31 -0.68 -0.03 0.00 0.00 0.00 0.00 61.98 61.57 1wg4 s VAL 20 Cb -0.16 -2.25 0.04 0.00 0.00 0.00 0.00 36.38 34.01 1wg4 s VAL 20 CO 0.10 0.56 0.16 -0.94 0.00 0.00 0.00 175.10 174.98 1wg4 s SER 21 N -0.18 0.22 0.00 3.32 1.04 -1.23 0.55 113.70 117.42 1wg4 s SER 21 Ca -0.00 0.33 0.00 0.00 0.48 0.00 0.00 55.95 56.76 1wg4 s SER 21 Cb -0.13 0.24 0.00 0.00 0.10 0.00 0.00 66.02 66.23 1wg4 s SER 21 CO 0.03 -0.19 0.00 0.61 0.98 0.00 0.00 173.24 174.67 1wg4 n GLY 22 N 4.65 0.24 3.21 7.32 0.00 0.63 -3.07 105.19 118.18 1wg4 n GLY 22 Ca -0.18 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.46 1wg4 n GLY 22 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1wg4 n LEU 23 N 0.00 -3.95 -4.78 0.99 7.99 -0.17 -4.56 117.00 112.52 1wg4 n LEU 23 Ca 0.00 0.58 -0.29 0.00 -0.01 0.00 0.00 56.01 56.29 1wg4 n LEU 23 Cb 0.00 -0.84 0.17 0.00 -0.11 0.00 0.00 43.42 42.64 1wg4 n LEU 23 CO 0.00 -4.95 0.73 -2.16 -1.51 0.00 0.00 177.39 169.50 1wg4 s PRO 24 N -1.19 0.41 0.28 3.23 0.04 -1.26 -4.17 135.00 132.34 1wg4 s PRO 24 Ca 0.54 0.01 0.26 0.00 0.04 0.00 0.00 61.00 61.85 1wg4 s PRO 24 Cb -0.45 -1.78 0.89 0.00 0.04 0.00 0.00 34.50 33.21 1wg4 s PRO 24 CO 0.69 -2.64 1.76 -1.00 0.04 0.00 0.00 177.00 175.84 1wg4 h PRO 25 N -1.81 0.00 0.00 0.56 0.13 -1.91 -2.93 132.00 126.04 1wg4 h PRO 25 Ca -0.47 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 1wg4 h PRO 25 Cb 1.30 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.43 1wg4 h PRO 25 CO 0.49 0.00 0.00 0.43 -0.23 0.00 0.00 178.00 178.69 1wg4 n SER 26 N -2.41 1.78 -4.61 1.44 7.64 -1.26 -5.05 113.62 111.16 1wg4 n SER 26 Ca 0.04 -1.82 -0.30 0.00 1.01 0.00 0.00 58.87 57.80 1wg4 n SER 26 Cb 0.35 0.00 0.20 0.00 -1.01 0.00 0.00 64.21 63.74 1wg4 n SER 26 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1wg4 s GLY 27 N -0.82 1.63 0.12 0.23 0.00 -1.11 -4.32 107.32 103.05 1wg4 s GLY 27 Ca 0.00 0.27 -0.04 0.00 0.00 0.00 0.00 44.72 44.95 1wg4 s GLY 27 CO 0.00 0.81 0.12 -0.56 0.00 0.00 0.00 173.10 173.46 1wg4 s SER 28 N -2.67 0.25 -0.05 1.64 0.01 -1.26 -4.93 113.70 106.69 1wg4 s SER 28 Ca 0.67 -1.00 -0.24 0.00 1.31 0.00 0.00 55.95 56.69 1wg4 s SER 28 Cb -0.23 0.32 -0.23 0.00 0.21 0.00 0.00 66.02 66.09 1wg4 s SER 28 CO 0.60 -0.75 1.05 4.11 0.41 0.00 0.00 173.24 178.67 1wg4 h TRP 29 N 2.82 0.24 0.00 2.43 5.08 -1.92 -2.66 115.95 121.94 1wg4 h TRP 29 Ca -0.34 -0.12 0.00 0.00 1.08 0.00 0.00 58.89 59.51 1wg4 h TRP 29 Cb 1.19 -0.03 0.00 0.00 -3.00 0.00 0.00 29.16 27.33 1wg4 h TRP 29 CO 0.44 0.90 0.00 1.04 -1.28 0.00 0.00 178.44 179.54 1wg4 n GLN 30 N -4.53 0.00 -0.15 0.12 6.02 -1.26 0.19 117.38 117.77 1wg4 n GLN 30 Ca -0.09 0.93 -0.03 0.00 -0.01 0.00 0.00 57.00 57.80 1wg4 n GLN 30 Cb 0.48 -1.41 0.05 0.00 1.02 0.00 0.00 30.24 30.39 1wg4 n GLN 30 CO 0.00 0.00 0.00 0.22 -1.01 0.00 0.00 177.06 176.27 1wg4 h ASP 31 N 0.00 -0.16 -0.46 1.08 3.58 -1.92 -0.72 116.42 117.82 1wg4 h ASP 31 Ca 0.00 0.11 0.09 0.00 0.42 0.00 0.00 57.03 57.65 1wg4 h ASP 31 Cb 0.00 0.18 -0.10 0.00 1.72 0.00 0.00 39.33 41.13 1wg4 h ASP 31 CO 0.00 -0.05 -0.27 0.25 -2.88 0.00 0.00 179.24 176.29 1wg4 h LEU 32 N 0.14 -0.93 0.15 2.28 6.46 -0.34 0.05 115.31 123.12 1wg4 h LEU 32 Ca 0.24 0.19 -0.00 0.00 -0.12 0.00 0.00 57.88 58.18 1wg4 h LEU 32 Cb 0.35 0.47 -0.01 0.00 -0.73 0.00 0.00 40.66 40.73 1wg4 h LEU 32 CO -0.38 -0.28 -0.21 0.50 -0.62 0.00 0.00 178.44 177.44 1wg4 h LYS 33 N -0.17 -0.37 -1.85 1.25 3.64 0.35 1.49 116.57 120.91 1wg4 h LYS 33 Ca 0.21 0.03 0.54 0.00 -1.27 0.00 0.00 60.65 60.15 1wg4 h LYS 33 Cb 0.51 0.08 -0.08 0.00 -0.41 0.00 0.00 32.23 32.33 1wg4 h LYS 33 CO -0.56 -0.25 1.32 -0.25 -2.27 0.00 0.00 179.45 177.44 1wg4 n ASP 34 N -3.64 0.02 -0.05 4.20 9.92 -0.43 0.16 116.55 126.73 1wg4 n ASP 34 Ca -0.04 0.98 -0.01 0.00 -0.53 0.00 0.00 54.79 55.18 1wg4 n ASP 34 Cb 0.18 -0.49 -0.00 0.00 -0.64 0.00 0.00 41.12 40.17 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 0.00 -1.01 1.24 2.76 0.11 -3.37 115.15 114.88 1wg4 h HIS 35 Ca 0.90 0.00 0.23 0.00 -2.20 0.00 0.00 60.37 59.29 1wg4 h HIS 35 Cb 3.55 0.00 -0.11 0.00 1.55 0.00 0.00 27.41 32.39 1wg4 h HIS 35 CO -0.00 0.00 0.61 0.52 -1.30 0.00 0.00 177.93 177.76 1wg4 h MET 36 N -0.85 0.61 -1.07 5.26 2.86 0.60 0.24 114.93 122.58 1wg4 h MET 36 Ca 0.00 -0.04 0.31 0.00 -2.06 0.00 0.00 59.70 57.91 1wg4 h MET 36 Cb 0.17 -0.14 -0.04 0.00 0.06 0.00 0.00 31.60 31.64 1wg4 h MET 36 CO 0.00 0.41 1.14 0.00 1.06 0.00 0.00 176.91 179.52 1wg4 h ARG 37 N 0.63 0.00 -0.59 1.72 2.47 0.15 -0.95 114.38 117.80 1wg4 h ARG 37 Ca 0.61 0.00 0.24 0.00 -1.26 0.00 0.00 59.98 59.58 1wg4 h ARG 37 Cb 1.13 0.00 -0.11 0.00 -1.65 0.00 0.00 29.97 29.34 1wg4 h ARG 37 CO -0.42 0.00 0.30 0.39 0.56 0.00 0.00 179.97 180.80 1wg4 n GLU 38 N -3.41 -0.04 0.00 0.04 4.71 0.84 -0.86 120.64 121.93 1wg4 n GLU 38 Ca 0.24 0.82 0.00 0.00 -0.01 0.00 0.00 57.16 58.21 1wg4 n GLU 38 Cb 1.47 -1.47 0.00 0.00 -1.01 0.00 0.00 31.44 30.43 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 -2.00 0.62 0.00 -0.36 -4.94 120.51 111.22 1wg4 n ALA 39 Ca 0.22 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.66 1wg4 n ALA 39 Cb 0.75 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.20 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 -0.28 2.64 3.49 0.00 0.00 -0.04 -4.92 105.19 106.09 1wg4 n GLY 40 Ca 0.00 -0.19 -0.34 0.00 0.00 0.00 0.00 46.02 45.49 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 1.34 4.84 -0.31 1.61 2.15 -1.26 -4.76 116.67 120.29 1wg4 s ASP 41 Ca 0.00 -0.13 -0.11 0.00 0.43 0.00 0.00 52.55 52.74 1wg4 s ASP 41 Cb 0.00 -1.80 -0.02 0.00 -0.30 0.00 0.00 42.92 40.80 1wg4 s ASP 41 CO 0.00 0.15 0.18 -0.69 -0.17 0.00 0.00 175.17 174.63 1wg4 s VAL 42 N 0.50 4.87 -0.12 1.11 1.01 -1.26 -3.87 120.40 122.64 1wg4 s VAL 42 Ca -0.02 -0.25 0.20 0.00 0.00 0.00 0.00 61.98 61.90 1wg4 s VAL 42 Cb -0.14 -3.45 -0.21 0.00 0.00 0.00 0.00 36.38 32.58 1wg4 s VAL 42 CO 0.03 0.10 0.59 0.00 0.00 0.00 0.00 175.10 175.81 1wg4 s TYR 44 N -3.11 1.38 -0.22 0.00 6.14 -1.26 -4.95 117.35 115.33 1wg4 s TYR 44 Ca -0.06 -0.46 -0.05 0.00 0.64 0.00 0.00 57.07 57.14 1wg4 s TYR 44 Cb 0.10 -1.00 0.11 0.00 0.42 0.00 0.00 41.96 41.59 1wg4 s TYR 44 CO 0.85 -0.22 0.42 0.00 0.64 0.00 0.00 175.55 177.24 1wg4 s ALA 45 N 0.49 -1.22 0.13 3.97 0.00 -1.25 -1.66 121.76 122.22 1wg4 s ALA 45 Ca -0.11 1.37 -0.07 0.00 0.00 0.00 0.00 51.96 53.15 1wg4 s ALA 45 Cb -0.14 -1.49 -0.01 0.00 0.00 0.00 0.00 23.12 21.48 1wg4 s ALA 45 CO 0.03 -0.94 0.20 -0.51 0.00 0.00 0.00 175.76 174.53 1wg4 s ASP 46 N 2.61 0.14 -0.02 0.00 1.01 -0.76 -4.89 116.67 114.77 1wg4 s ASP 46 Ca 0.04 -0.89 -0.03 0.00 0.71 0.00 0.00 52.55 52.38 1wg4 s ASP 46 Cb -0.13 0.37 0.00 0.00 1.01 0.00 0.00 42.92 44.17 1wg4 s ASP 46 CO -0.14 -0.80 0.07 0.54 0.21 0.00 0.00 175.17 175.04 1wg4 s VAL 47 N -3.95 0.03 0.23 -1.27 0.11 -1.26 -1.36 120.40 112.93 1wg4 s VAL 47 Ca 0.15 -0.23 0.09 0.00 -2.93 0.00 0.00 61.98 59.06 1wg4 s VAL 47 Cb 0.05 -0.17 -0.04 0.00 -1.53 0.00 0.00 36.38 34.68 1wg4 s VAL 47 CO -0.03 -0.12 -0.04 -1.10 -3.33 0.00 0.00 175.10 170.47 1wg4 s GLN 48 N -0.37 2.20 0.96 1.54 -0.21 0.27 -4.95 119.66 119.10 1wg4 s GLN 48 Ca -0.04 -1.37 -0.13 0.00 0.02 0.00 0.00 55.36 53.84 1wg4 s GLN 48 Cb -0.03 -2.15 0.20 0.00 1.00 0.00 0.00 33.01 32.03 1wg4 s GLN 48 CO 0.00 0.39 0.46 0.36 -2.12 0.00 0.00 175.29 174.38 1wg4 n LYS 49 N -0.54 -1.91 0.00 2.91 2.85 -1.26 -1.93 118.16 118.27 1wg4 n LYS 49 Ca -0.08 -0.77 0.00 0.00 -1.05 0.00 0.00 58.31 56.41 1wg4 n LYS 49 Cb 0.58 -1.37 0.00 0.00 -0.65 0.00 0.00 35.03 33.59 1wg4 n LYS 49 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 177.40 173.88 1wg4 n ASP 50 N -2.20 0.00 0.00 -5.58 2.03 -1.26 -3.05 116.55 106.49 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 0.32 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.72 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 -0.34 3.51 0.27 0.00 -1.18 -4.75 105.19 102.70 1wg4 n GLY 51 Ca 0.00 0.01 -0.24 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 1.81 0.11 1.61 -1.94 -0.82 0.23 119.30 120.31 1wg4 s MET 52 Ca 0.00 -1.63 -0.14 0.00 -1.71 0.00 0.00 55.69 52.20 1wg4 s MET 52 Cb 0.00 -1.89 0.03 0.00 2.01 0.00 0.00 34.83 34.98 1wg4 s MET 52 CO 0.00 0.35 0.35 0.20 -0.01 0.00 0.00 175.02 175.91 1wg4 s GLY 53 N -3.40 -0.18 -0.23 -0.03 0.00 0.19 -0.57 107.32 103.11 1wg4 s GLY 53 Ca 0.29 -0.17 -0.06 0.00 0.00 0.00 0.00 44.72 44.78 1wg4 s GLY 53 CO 0.15 -0.41 0.45 -0.29 0.00 0.00 0.00 173.10 173.01 1wg4 s MET 54 N -3.71 0.38 -0.02 2.90 1.75 -0.46 -1.65 119.30 118.49 1wg4 s MET 54 Ca 0.03 1.00 0.05 0.00 -1.25 0.00 0.00 55.69 55.52 1wg4 s MET 54 Cb 0.02 0.27 -0.01 0.00 2.84 0.00 0.00 34.83 37.95 1wg4 s MET 54 CO -0.11 -0.34 -0.17 0.14 -0.65 0.00 0.00 175.02 173.88 1wg4 s VAL 55 N 2.65 1.39 0.13 10.11 -7.23 -1.15 -1.83 120.40 124.47 1wg4 s VAL 55 Ca 0.02 -0.74 0.04 0.00 -1.81 0.00 0.00 61.98 59.49 1wg4 s VAL 55 Cb -0.13 -1.16 -0.04 0.00 0.56 0.00 0.00 36.38 35.61 1wg4 s VAL 55 CO -0.15 0.39 0.11 -1.61 -0.31 0.00 0.00 175.10 173.54 1wg4 s GLU 56 N -0.35 2.89 -0.01 4.82 2.02 -0.66 -0.81 118.70 126.60 1wg4 s GLU 56 Ca 0.05 -0.80 0.05 0.00 0.02 0.00 0.00 54.97 54.29 1wg4 s GLU 56 Cb -0.07 -2.68 -0.01 0.00 0.10 0.00 0.00 34.13 31.47 1wg4 s GLU 56 CO -0.00 0.52 -0.16 0.71 0.02 0.00 0.00 175.26 176.34 1wg4 s TYR 57 N -1.61 1.47 -2.01 1.61 2.02 0.12 -3.51 117.35 115.45 1wg4 s TYR 57 Ca 0.30 -0.29 0.07 0.00 -0.37 0.00 0.00 57.07 56.79 1wg4 s TYR 57 Cb -0.11 -0.94 0.22 0.00 -0.40 0.00 0.00 41.96 40.73 1wg4 s TYR 57 CO 0.23 -0.01 1.18 1.28 -1.57 0.00 0.00 175.55 176.65 1wg4 n LEU 58 N 2.58 1.17 -3.80 -1.29 7.99 -1.25 -4.28 117.00 118.12 1wg4 n LEU 58 Ca -0.15 -0.58 -0.13 0.00 -0.01 0.00 0.00 56.01 55.14 1wg4 n LEU 58 Cb 0.54 -0.14 -0.13 0.00 -0.11 0.00 0.00 43.42 43.58 1wg4 n LEU 58 CO 0.24 0.29 -0.22 -0.13 -1.51 0.00 0.00 177.39 176.06 1wg4 s ARG 59 N -1.71 0.14 0.05 3.23 1.81 -1.26 -4.93 118.95 116.27 1wg4 s ARG 59 Ca 0.15 0.26 -0.30 0.00 -1.72 0.00 0.00 55.73 54.12 1wg4 s ARG 59 Cb 0.08 -0.02 -0.18 0.00 -0.45 0.00 0.00 34.95 34.39 1wg4 s ARG 59 CO 0.11 -0.07 1.44 -0.22 -0.68 0.00 0.00 175.30 175.87 1wg4 h LYS 60 N 6.41 -0.82 -0.62 3.54 3.64 -1.94 -2.62 116.57 124.16 1wg4 h LYS 60 Ca -0.32 0.06 0.12 0.00 -1.27 0.00 0.00 60.65 59.24 1wg4 h LYS 60 Cb 1.18 0.19 -0.12 0.00 -0.41 0.00 0.00 32.23 33.06 1wg4 h LYS 60 CO 0.42 -0.51 -0.21 0.93 -2.27 0.00 0.00 179.45 177.81 1wg4 h GLU 61 N -0.97 -0.05 -0.68 1.90 5.08 -1.99 0.20 114.58 118.06 1wg4 h GLU 61 Ca -0.09 0.00 0.14 0.00 -1.00 0.00 0.00 59.36 58.41 1wg4 h GLU 61 Cb 0.69 0.01 -0.13 0.00 0.50 0.00 0.00 28.75 29.82 1wg4 h GLU 61 CO 0.14 -0.04 -0.17 -0.44 -1.00 0.00 0.00 179.01 177.50 1wg4 h ASP 62 N -0.06 -0.64 0.18 1.42 3.32 -1.89 1.57 116.42 120.32 1wg4 h ASP 62 Ca 0.29 0.21 0.01 0.00 0.02 0.00 0.00 57.03 57.55 1wg4 h ASP 62 Cb 0.50 0.43 -0.04 0.00 0.22 0.00 0.00 39.33 40.44 1wg4 h ASP 62 CO -0.67 -0.23 -0.45 -0.03 -1.72 0.00 0.00 179.24 176.15 1wg4 h MET 63 N -0.00 -0.67 -0.59 3.56 4.05 -0.24 0.17 114.93 121.20 1wg4 h MET 63 Ca 0.33 0.05 0.02 0.00 -0.28 0.00 0.00 59.70 59.81 1wg4 h MET 63 Cb 0.50 0.15 -0.03 0.00 -0.80 0.00 0.00 31.60 31.42 1wg4 h MET 63 CO -0.70 -0.45 0.37 0.93 0.23 0.00 0.00 176.91 177.30 1wg4 h GLU 64 N -0.69 0.73 0.01 0.39 5.08 -0.63 0.18 114.58 119.64 1wg4 h GLU 64 Ca -0.02 -0.04 0.01 0.00 -1.00 0.00 0.00 59.36 58.31 1wg4 h GLU 64 Cb 0.67 -0.16 -0.03 0.00 0.50 0.00 0.00 28.75 29.73 1wg4 h GLU 64 CO -0.20 0.48 -0.32 -0.92 -1.00 0.00 0.00 179.01 177.05 1wg4 h TYR 65 N 0.75 -0.92 -0.90 4.33 5.03 0.27 0.26 116.97 125.78 1wg4 h TYR 65 Ca 0.23 0.03 0.04 0.00 2.58 0.00 0.00 58.73 61.61 1wg4 h TYR 65 Cb -0.02 0.40 -0.05 0.00 1.55 0.00 0.00 36.73 38.60 1wg4 h TYR 65 CO -0.05 -0.34 0.59 0.00 -1.32 0.00 0.00 178.16 177.05 1wg4 h ALA 66 N -0.88 1.45 -0.04 1.82 0.00 -0.59 0.67 119.26 121.70 1wg4 h ALA 66 Ca 0.01 -0.04 0.03 0.00 0.00 0.00 0.00 54.91 54.91 1wg4 h ALA 66 Cb 0.43 -0.30 -0.06 0.00 0.00 0.00 0.00 17.79 17.86 1wg4 h ALA 66 CO -0.21 0.44 -0.42 -0.07 0.00 0.00 0.00 179.25 178.99 1wg4 h LEU 67 N 1.10 -1.30 0.10 0.00 3.38 0.42 0.46 115.31 119.48 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 0.07 0.51 0.00 0.00 0.09 0.00 0.00 40.66 41.34 1wg4 h LEU 67 CO -0.12 -0.45 -0.05 0.03 0.09 0.00 0.00 178.44 177.94 1wg4 h ARG 68 N -0.55 -0.13 -0.73 1.13 2.47 0.02 0.63 114.38 117.22 1wg4 h ARG 68 Ca 0.05 0.01 0.07 0.00 -1.26 0.00 0.00 59.98 58.85 1wg4 h ARG 68 Cb 0.65 0.03 -0.09 0.00 -1.65 0.00 0.00 29.97 28.91 1wg4 h ARG 68 CO -0.34 -0.09 -0.43 1.63 0.56 0.00 0.00 179.97 181.30 1wg4 n LYS 69 N -2.90 -0.32 0.24 0.04 4.01 0.23 -1.17 118.16 118.29 1wg4 n LYS 69 Ca -0.02 1.11 -0.10 0.00 -0.51 0.00 0.00 58.31 58.80 1wg4 n LYS 69 Cb 0.05 -1.64 -0.05 0.00 -0.51 0.00 0.00 35.03 32.89 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 -0.55 0.00 -0.35 3.38 -0.19 -3.47 115.31 114.13 1wg4 h LEU 70 Ca 0.12 0.02 0.00 0.00 0.09 0.00 0.00 57.88 58.11 1wg4 h LEU 70 Cb 0.30 0.14 0.00 0.00 0.09 0.00 0.00 40.66 41.19 1wg4 h LEU 70 CO -0.68 -0.27 0.00 -0.67 0.09 0.00 0.00 178.44 176.91 1wg4 n ASP 71 N -4.42 0.00 -2.15 -0.43 2.03 0.22 -3.68 116.55 108.12 1wg4 n ASP 71 Ca -0.08 0.00 -0.02 0.00 0.52 0.00 0.00 54.79 55.21 1wg4 n ASP 71 Cb 0.25 0.00 -0.02 0.00 -0.72 0.00 0.00 41.12 40.64 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 1.25 -4.88 -3.63 1.67 2.03 -1.20 -4.85 116.55 106.93 1wg4 n ASP 72 Ca 0.00 1.26 -0.17 0.00 0.52 0.00 0.00 54.79 56.41 1wg4 n ASP 72 Cb 0.00 -4.23 -0.08 0.00 -0.72 0.00 0.00 41.12 36.08 1wg4 n ASP 72 CO 0.00 0.00 0.00 0.42 -1.92 0.00 0.00 177.20 175.70 1wg4 s THR 73 N -0.48 0.00 -0.58 5.18 -4.23 -0.48 -4.96 115.64 110.09 1wg4 s THR 73 Ca -0.09 -1.97 -0.15 0.00 -1.18 0.00 0.00 61.69 58.29 1wg4 s THR 73 Cb 0.01 -2.50 0.14 0.00 1.34 0.00 0.00 72.50 71.49 1wg4 s THR 73 CO 0.25 0.00 0.53 -0.75 -0.54 0.00 0.00 174.62 174.11 1wg4 s LYS 74 N -3.67 3.06 0.02 3.99 2.20 -1.26 -2.20 119.74 121.88 1wg4 s LYS 74 Ca 0.39 -1.83 -0.24 0.00 -0.36 0.00 0.00 55.97 53.93 1wg4 s LYS 74 Cb 0.04 -4.30 -0.05 0.00 -1.51 0.00 0.00 37.83 32.01 1wg4 s LYS 74 CO 0.22 -1.32 0.74 0.12 -0.36 0.00 0.00 175.35 174.75 1wg4 s PHE 75 N 1.36 3.70 -0.31 4.03 5.36 -0.37 -4.89 117.98 126.86 1wg4 s PHE 75 Ca 0.05 1.41 -0.07 0.00 -0.96 0.00 0.00 56.93 57.37 1wg4 s PHE 75 Cb -0.27 -2.80 0.01 0.00 -0.34 0.00 0.00 43.02 39.63 1wg4 s PHE 75 CO 0.01 0.25 0.10 0.50 -1.46 0.00 0.00 175.22 174.61 1wg4 s ARG 76 N 0.09 3.01 1.20 10.12 3.52 -1.26 -1.67 118.95 133.95 1wg4 s ARG 76 Ca 0.38 -0.92 -0.19 0.00 -0.13 0.00 0.00 55.73 54.87 1wg4 s ARG 76 Cb -0.20 -3.42 0.28 0.00 -1.56 0.00 0.00 34.95 30.05 1wg4 s ARG 76 CO 0.22 -0.50 1.10 -1.54 -0.81 0.00 0.00 175.30 173.77 1wg4 s SER 77 N 1.49 0.94 0.25 -2.12 1.04 0.35 -4.85 113.70 110.81 1wg4 s SER 77 Ca 0.02 0.68 0.25 0.00 0.48 0.00 0.00 55.95 57.38 1wg4 s SER 77 Cb -0.18 -0.96 0.88 0.00 0.10 0.00 0.00 66.02 65.86 1wg4 s SER 77 CO 0.03 -4.11 1.75 1.12 0.98 0.00 0.00 173.24 173.01 1wg4 h HIS 78 N -2.57 0.00 -0.01 5.02 -0.00 -1.87 -2.47 115.15 113.24 1wg4 h HIS 78 Ca -0.46 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 59.91 1wg4 h HIS 78 Cb 1.30 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 28.71 1wg4 h HIS 78 CO -1.99 0.00 -0.06 0.39 -0.00 0.00 0.00 177.93 176.27 1wg4 n GLU 79 N -2.32 1.49 0.00 5.12 -0.58 -1.26 -4.92 120.64 118.17 1wg4 n GLU 79 Ca 0.04 -0.88 0.00 0.00 -0.42 0.00 0.00 57.16 55.90 1wg4 n GLU 79 Cb 0.36 -1.48 0.00 0.00 -0.57 0.00 0.00 31.44 29.74 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 1.22 2.83 3.60 0.62 0.00 -0.93 -5.02 105.19 107.51 1wg4 n GLY 80 Ca 0.17 -0.09 -0.46 0.00 0.00 0.00 0.00 46.02 45.64 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 1.38 -5.19 1.61 1.02 -1.26 -4.47 120.64 113.73 1wg4 n GLU 81 Ca 0.00 0.49 -0.31 0.00 -0.02 0.00 0.00 57.16 57.32 1wg4 n GLU 81 Cb 0.00 -1.94 -0.16 0.00 -0.02 0.00 0.00 31.44 29.33 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 -0.64 2.07 0.28 2.62 -4.23 -1.26 -0.50 115.64 113.99 1wg4 s THR 82 Ca 0.65 -1.19 0.01 0.00 -1.18 0.00 0.00 61.69 59.97 1wg4 s THR 82 Cb -0.74 -1.74 -0.03 0.00 1.34 0.00 0.00 72.50 71.33 1wg4 s THR 82 CO 0.56 0.51 0.28 -0.44 -0.54 0.00 0.00 174.62 175.00 1wg4 s SER 83 N -0.80 0.83 -0.26 3.99 0.01 -0.67 -4.98 113.70 111.82 1wg4 s SER 83 Ca 0.10 -1.50 -0.08 0.00 1.31 0.00 0.00 55.95 55.79 1wg4 s SER 83 Cb -0.10 0.52 -0.02 0.00 0.21 0.00 0.00 66.02 66.62 1wg4 s SER 83 CO -0.00 -1.03 0.08 -0.31 0.41 0.00 0.00 173.24 172.38 1wg4 s TYR 84 N -3.68 3.10 -0.07 2.43 2.02 -1.26 -1.24 117.35 118.65 1wg4 s TYR 84 Ca 0.37 -0.50 0.06 0.00 -0.37 0.00 0.00 57.07 56.62 1wg4 s TYR 84 Cb 0.03 -2.25 -0.01 0.00 -0.40 0.00 0.00 41.96 39.33 1wg4 s TYR 84 CO 0.19 -0.39 -0.24 0.96 -1.57 0.00 0.00 175.55 174.49 1wg4 s ILE 85 N 1.60 2.01 0.35 2.71 -4.36 -0.93 -4.57 121.20 118.01 1wg4 s ILE 85 Ca 0.06 -1.03 -0.01 0.00 -0.26 0.00 0.00 60.65 59.40 1wg4 s ILE 85 Cb -0.16 -1.71 -0.04 0.00 1.25 0.00 0.00 42.46 41.81 1wg4 s ILE 85 CO 0.04 0.56 0.57 -0.13 0.24 0.00 0.00 174.94 176.22 1wg4 s ARG 86 N -0.03 3.52 -0.22 0.37 1.81 -1.17 -1.39 118.95 121.83 1wg4 s ARG 86 Ca -0.07 -0.21 0.01 0.00 -1.72 0.00 0.00 55.73 53.74 1wg4 s ARG 86 Cb -0.15 -2.63 0.05 0.00 -0.45 0.00 0.00 34.95 31.78 1wg4 s ARG 86 CO 0.05 0.12 -0.09 0.08 -0.68 0.00 0.00 175.30 174.78 1wg4 s VAL 87 N -2.32 1.73 0.07 3.52 1.01 -1.26 -3.47 120.40 119.67 1wg4 s VAL 87 Ca 0.41 -1.20 0.00 0.00 0.00 0.00 0.00 61.98 61.20 1wg4 s VAL 87 Cb -0.10 -1.86 -0.04 0.00 0.00 0.00 0.00 36.38 34.38 1wg4 s VAL 87 CO 0.36 0.06 -0.05 -0.72 0.00 0.00 0.00 175.10 174.75 1wg4 s TYR 88 N 1.33 0.67 1.05 5.22 1.13 -0.56 -4.61 117.35 121.58 1wg4 s TYR 88 Ca -0.04 -0.93 -0.18 0.00 -1.41 0.00 0.00 57.07 54.51 1wg4 s TYR 88 Cb -0.18 -0.43 0.25 0.00 -1.10 0.00 0.00 41.96 40.51 1wg4 s TYR 88 CO -0.07 -0.25 1.15 -0.35 -2.51 0.00 0.00 175.55 173.52 1wg4 n PRO 89 N 0.23 -2.12 -3.18 -3.49 -0.04 -1.26 0.19 135.00 125.34 1wg4 n PRO 89 Ca -0.14 -1.81 -0.36 0.00 -0.04 0.00 0.00 63.50 61.15 1wg4 n PRO 89 Cb 0.60 -1.43 -0.06 0.00 -0.04 0.00 0.00 33.50 32.58 1wg4 n PRO 89 CO 0.00 0.00 0.00 -2.00 -0.04 0.00 0.00 175.50 173.46 1wg4 s GLU 90 N -5.56 4.17 -0.47 0.54 2.12 -1.26 -4.50 118.70 113.73 1wg4 s GLU 90 Ca 0.70 0.76 -0.24 0.00 0.36 0.00 0.00 54.97 56.55 1wg4 s GLU 90 Cb -0.04 -2.91 0.03 0.00 0.26 0.00 0.00 34.13 31.47 1wg4 s GLU 90 CO 0.51 0.43 0.84 0.50 -0.54 0.00 0.00 175.26 176.99 1wg4 s ARG 91 N -1.94 3.41 0.01 4.30 3.00 -1.26 -5.03 118.95 121.45 1wg4 s ARG 91 Ca 0.41 -0.10 0.05 0.00 -1.00 0.00 0.00 55.73 55.10 1wg4 s ARG 91 Cb -0.16 -3.96 -0.03 0.00 0.00 0.00 0.00 34.95 30.80 1wg4 s ARG 91 CO 0.20 -1.21 -0.14 -1.12 0.00 0.00 0.00 175.30 173.03 1wg4 s SER 92 N 2.30 4.04 -0.30 -2.12 0.01 -1.26 -5.10 113.70 111.27 1wg4 s SER 92 Ca 0.31 -0.31 -0.17 0.00 1.31 0.00 0.00 55.95 57.09 1wg4 s SER 92 Cb -0.12 -0.77 0.20 0.00 0.21 0.00 0.00 66.02 65.54 1wg4 s SER 92 CO 0.23 0.28 1.25 -0.94 0.41 0.00 0.00 173.24 174.47 1wg4 s SER 93 N -1.29 -0.09 0.00 2.44 1.04 -1.26 -5.18 113.70 109.36 1wg4 s SER 93 Ca 0.15 0.14 0.00 0.00 0.48 0.00 0.00 55.95 56.72 1wg4 s SER 93 Cb -0.11 1.06 0.00 0.00 0.10 0.00 0.00 66.02 67.07 1wg4 s SER 93 CO 0.05 -0.02 0.00 0.61 0.98 0.00 0.00 173.24 174.86 1wg4 n GLY 94 N 3.56 2.23 3.67 7.32 0.00 -1.26 -5.13 105.19 115.58 1wg4 n GLY 94 Ca -0.14 -0.28 -0.43 0.00 0.00 0.00 0.00 46.02 45.17 1wg4 n GLY 94 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1wg4 s PRO 95 N -1.65 4.26 0.00 1.61 0.04 -1.26 -4.94 135.00 133.06 1wg4 s PRO 95 Ca 0.00 1.68 -0.24 0.00 0.04 0.00 0.00 61.00 62.48 1wg4 s PRO 95 Cb 0.00 -3.72 -0.14 0.00 0.04 0.00 0.00 34.50 30.68 1wg4 s PRO 95 CO 0.00 -0.65 1.07 0.77 0.04 0.00 0.00 177.00 178.23 1wg4 h SER 96 N 8.06 -0.55 -5.51 6.66 0.02 -2.08 -3.48 113.55 116.67 1wg4 h SER 96 Ca -0.29 -0.07 -0.07 0.00 -0.84 0.00 0.00 61.79 60.53 1wg4 h SER 96 Cb 1.12 0.14 0.00 0.00 0.14 0.00 0.00 62.40 63.81 1wg4 h SER 96 CO 0.95 -0.16 -0.70 -1.20 -1.14 0.00 0.00 176.83 174.58 1wg4 n SER 97 N -5.24 -7.52 0.00 3.07 7.64 -1.26 -5.34 113.62 104.97 1wg4 n SER 97 Ca -0.10 0.53 0.00 0.00 1.01 0.00 0.00 58.87 60.31 1wg4 n SER 97 Cb 0.30 -4.66 0.00 0.00 -1.01 0.00 0.00 64.21 58.85 1wg4 n SER 97 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64