#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wa3 h GLU 4 N 0.00 0.66 0.02 0.03 4.81 -2.04 -0.83 114.58 117.23 1wa3 h GLU 4 Ca 0.00 -0.04 -0.25 0.00 -0.13 0.00 0.00 59.36 58.95 1wa3 h GLU 4 Cb 0.00 -0.15 0.01 0.00 0.63 0.00 0.00 28.75 29.24 1wa3 h GLU 4 CO 0.00 0.44 -1.01 0.93 -0.73 0.00 0.00 179.01 178.64 1wa3 h GLU 5 N 0.68 0.50 -0.84 1.92 3.07 -2.03 -2.17 114.58 115.71 1wa3 h GLU 5 Ca 0.48 -0.56 0.06 0.00 -0.50 0.00 0.00 59.36 58.84 1wa3 h GLU 5 Cb 0.65 0.16 -0.06 0.00 -0.84 0.00 0.00 28.75 28.66 1wa3 h GLU 5 CO -0.35 1.19 0.52 -0.07 -1.40 0.00 0.00 179.01 178.90 1wa3 h LEU 6 N 0.27 0.82 -0.34 1.33 3.38 -1.89 -1.59 115.31 117.28 1wa3 h LEU 6 Ca -0.10 0.02 -0.02 0.00 0.09 0.00 0.00 57.88 57.86 1wa3 h LEU 6 Cb 1.66 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 42.24 1wa3 h LEU 6 CO 0.18 0.53 0.12 -0.26 0.09 0.00 0.00 178.44 179.09 1wa3 h PHE 7 N 0.95 0.54 -0.45 1.13 0.05 -1.02 0.10 116.94 118.24 1wa3 h PHE 7 Ca 0.36 -0.05 -0.07 0.00 3.82 0.00 0.00 57.97 62.03 1wa3 h PHE 7 Cb 0.15 -0.16 -0.02 0.00 2.00 0.00 0.00 35.95 37.93 1wa3 h PHE 7 CO -0.04 0.52 -0.02 -0.22 -0.18 0.00 0.00 178.31 178.38 1wa3 h LYS 8 N 0.40 0.75 0.09 1.51 3.64 -1.21 0.25 116.57 122.00 1wa3 h LYS 8 Ca 0.11 -0.21 -0.00 0.00 -1.27 0.00 0.00 60.65 59.28 1wa3 h LYS 8 Cb 0.23 -0.09 0.00 0.00 -0.41 0.00 0.00 32.23 31.97 1wa3 h LYS 8 CO -0.01 0.78 -0.04 -0.22 -2.27 0.00 0.00 179.45 177.69 1wa3 h LYS 9 N 0.70 -0.12 0.05 1.90 3.64 -1.22 -3.39 116.57 118.13 1wa3 h LYS 9 Ca 0.13 0.01 -0.31 0.00 -1.27 0.00 0.00 60.65 59.21 1wa3 h LYS 9 Cb 0.47 0.03 -0.03 0.00 -0.41 0.00 0.00 32.23 32.28 1wa3 h LYS 9 CO 0.02 0.37 -1.72 0.45 -2.27 0.00 0.00 179.45 176.30 1wa3 h HIS 10 N -0.67 0.20 0.00 1.91 3.86 -0.73 -3.48 115.15 116.24 1wa3 h HIS 10 Ca -0.01 -0.15 0.00 0.00 -1.16 0.00 0.00 60.37 59.05 1wa3 h HIS 10 Cb 0.54 -0.01 0.00 0.00 1.06 0.00 0.00 27.41 29.00 1wa3 h HIS 10 CO 0.10 1.27 0.00 1.63 0.86 0.00 0.00 177.93 181.79 1wa3 n LYS 11 N -3.24 0.00 -3.75 2.45 5.02 0.87 -4.91 118.16 114.60 1wa3 n LYS 11 Ca -0.20 0.00 -0.13 0.00 -2.02 0.00 0.00 58.31 55.96 1wa3 n LYS 11 Cb 1.04 -2.86 -0.10 0.00 -0.02 0.00 0.00 35.03 33.09 1wa3 n LYS 11 CO 0.00 0.00 0.00 -1.50 -0.52 0.00 0.00 177.40 175.38 1wa3 s ILE 12 N -2.55 0.00 -0.09 -0.18 2.07 -1.26 -1.41 121.20 117.78 1wa3 s ILE 12 Ca 0.00 -0.00 0.04 0.00 -1.41 0.00 0.00 60.65 59.28 1wa3 s ILE 12 Cb 0.00 -0.52 -0.00 0.00 0.13 0.00 0.00 42.46 42.07 1wa3 s ILE 12 CO 0.00 -0.00 -0.23 -0.69 -1.91 0.00 0.00 174.94 172.11 1wa3 s VAL 13 N 0.18 1.96 -0.25 4.00 1.01 -0.18 -4.30 120.40 122.82 1wa3 s VAL 13 Ca -0.00 -0.97 -0.28 0.00 0.00 0.00 0.00 61.98 60.73 1wa3 s VAL 13 Cb -0.03 -1.69 0.01 0.00 0.00 0.00 0.00 36.38 34.67 1wa3 s VAL 13 CO 0.01 0.54 1.00 0.00 0.00 0.00 0.00 175.10 176.64 1wa3 s ALA 14 N 0.30 3.64 -0.63 5.51 0.00 -0.44 -0.74 121.76 129.39 1wa3 s ALA 14 Ca -0.16 0.05 -0.19 0.00 0.00 0.00 0.00 51.96 51.66 1wa3 s ALA 14 Cb -0.17 -3.52 0.10 0.00 0.00 0.00 0.00 23.12 19.53 1wa3 s ALA 14 CO 0.08 -1.12 0.77 0.08 0.00 0.00 0.00 175.76 175.56 1wa3 s VAL 15 N 3.22 4.76 -0.40 0.00 1.01 0.43 -0.83 120.40 128.58 1wa3 s VAL 15 Ca 0.42 -0.98 -0.21 0.00 0.00 0.00 0.00 61.98 61.21 1wa3 s VAL 15 Cb -0.14 -4.54 0.01 0.00 0.00 0.00 0.00 36.38 31.71 1wa3 s VAL 15 CO 0.08 -1.20 0.69 -0.22 0.00 0.00 0.00 175.10 174.45 1wa3 s LEU 16 N 2.82 4.32 0.09 3.92 0.20 0.91 -4.43 118.68 126.51 1wa3 s LEU 16 Ca 0.14 -0.04 0.07 0.00 0.69 0.00 0.00 54.13 55.00 1wa3 s LEU 16 Cb -0.22 -2.83 -0.04 0.00 -0.43 0.00 0.00 46.19 42.68 1wa3 s LEU 16 CO 0.05 -0.74 -0.12 -0.13 -0.29 0.00 0.00 176.35 175.13 1wa3 s ARG 17 N 2.91 2.07 0.20 1.98 0.52 -1.26 -2.35 118.95 123.02 1wa3 s ARG 17 Ca 0.26 -1.04 -0.22 0.00 -0.52 0.00 0.00 55.73 54.21 1wa3 s ARG 17 Cb -0.14 -2.26 0.05 0.00 0.52 0.00 0.00 34.95 33.12 1wa3 s ARG 17 CO 0.18 0.51 0.66 0.00 0.02 0.00 0.00 175.30 176.67 1wa3 s ALA 18 N -1.16 -1.46 -0.52 2.13 0.00 -1.26 -4.93 121.76 114.56 1wa3 s ALA 18 Ca 0.20 0.18 0.21 0.00 0.00 0.00 0.00 51.96 52.55 1wa3 s ALA 18 Cb -0.11 0.86 -0.28 0.00 0.00 0.00 0.00 23.12 23.59 1wa3 s ALA 18 CO 0.12 -0.88 0.69 0.09 0.00 0.00 0.00 175.76 175.78 1wa3 n ASN 19 N -0.41 0.55 -4.24 0.00 3.02 -1.26 -4.22 115.26 108.71 1wa3 n ASN 19 Ca -0.12 -0.51 -0.13 0.00 -0.03 0.00 0.00 54.58 53.79 1wa3 n ASN 19 Cb 0.63 1.48 -0.10 0.00 -0.61 0.00 0.00 39.78 41.17 1wa3 n ASN 19 CO 0.00 0.00 0.00 -0.94 -2.62 0.00 0.00 177.26 173.70 1wa3 s SER 20 N -3.70 0.93 0.23 6.41 1.04 -1.26 -4.62 113.70 112.72 1wa3 s SER 20 Ca 0.00 -1.25 0.02 0.00 0.48 0.00 0.00 55.95 55.21 1wa3 s SER 20 Cb 0.15 0.19 0.23 0.00 0.10 0.00 0.00 66.02 66.69 1wa3 s SER 20 CO 0.88 -0.66 1.56 0.58 0.98 0.00 0.00 173.24 176.57 1wa3 h VAL 21 N 2.65 1.35 -0.01 5.02 2.07 -1.93 -2.85 116.25 122.55 1wa3 h VAL 21 Ca -0.37 -1.84 -0.02 0.00 0.82 0.00 0.00 66.70 65.30 1wa3 h VAL 21 Cb 1.22 1.86 0.00 0.00 -1.52 0.00 0.00 31.29 32.85 1wa3 h VAL 21 CO 0.61 0.55 -0.05 -0.08 0.02 0.00 0.00 177.57 178.62 1wa3 h GLU 22 N 0.28 0.06 -0.95 1.57 4.57 -1.96 -2.49 114.58 115.65 1wa3 h GLU 22 Ca 0.00 -0.05 0.19 0.00 -1.18 0.00 0.00 59.36 58.33 1wa3 h GLU 22 Cb 1.05 0.01 -0.11 0.00 -0.16 0.00 0.00 28.75 29.54 1wa3 h GLU 22 CO 0.09 0.68 0.54 1.49 -1.18 0.00 0.00 179.01 180.63 1wa3 h GLU 23 N -0.54 0.64 -0.28 1.92 4.81 -1.98 -1.29 114.58 117.85 1wa3 h GLU 23 Ca -0.00 -0.04 -0.04 0.00 -0.13 0.00 0.00 59.36 59.15 1wa3 h GLU 23 Cb 0.68 -0.15 -0.01 0.00 0.63 0.00 0.00 28.75 29.91 1wa3 h GLU 23 CO 0.01 0.43 0.02 0.00 -0.73 0.00 0.00 179.01 178.73 1wa3 h ALA 24 N 1.64 0.38 -0.72 2.92 0.00 -1.46 -1.48 119.26 120.54 1wa3 h ALA 24 Ca 0.56 -0.22 -0.05 0.00 0.00 0.00 0.00 54.91 55.20 1wa3 h ALA 24 Cb 0.89 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 18.55 1wa3 h ALA 24 CO -0.41 0.11 0.27 -0.22 0.00 0.00 0.00 179.25 179.00 1wa3 h LYS 25 N 0.29 1.09 -0.47 0.00 3.64 -0.90 -1.54 116.57 118.68 1wa3 h LYS 25 Ca 0.08 -0.21 -0.13 0.00 -1.27 0.00 0.00 60.65 59.12 1wa3 h LYS 25 Cb 0.40 -0.17 -0.01 0.00 -0.41 0.00 0.00 32.23 32.04 1wa3 h LYS 25 CO 0.01 0.91 -0.22 0.93 -2.27 0.00 0.00 179.45 178.81 1wa3 h GLU 26 N 1.04 0.97 -0.39 1.90 5.08 -1.20 -2.24 114.58 119.75 1wa3 h GLU 26 Ca 0.24 -0.43 -0.11 0.00 -1.00 0.00 0.00 59.36 58.06 1wa3 h GLU 26 Cb 0.24 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.45 1wa3 h GLU 26 CO -0.02 1.10 -0.20 0.87 -1.00 0.00 0.00 179.01 179.76 1wa3 h LYS 27 N 0.82 0.74 -0.62 2.33 1.57 -1.19 -1.92 116.57 118.30 1wa3 h LYS 27 Ca 0.10 -0.28 -0.00 0.00 -1.87 0.00 0.00 60.65 58.60 1wa3 h LYS 27 Cb 0.80 -0.04 -0.03 0.00 0.08 0.00 0.00 32.23 33.04 1wa3 h LYS 27 CO 0.07 0.88 0.38 0.00 -0.57 0.00 0.00 179.45 180.21 1wa3 h ALA 28 N 1.12 0.79 -0.46 3.86 0.00 -1.12 -1.74 119.26 121.73 1wa3 h ALA 28 Ca 0.10 -0.07 0.03 0.00 0.00 0.00 0.00 54.91 54.97 1wa3 h ALA 28 Cb 0.69 -0.25 -0.04 0.00 0.00 0.00 0.00 17.79 18.19 1wa3 h ALA 28 CO 0.05 0.27 0.24 -0.07 0.00 0.00 0.00 179.25 179.73 1wa3 h LEU 29 N 0.84 0.35 0.20 0.00 4.07 -1.26 -0.69 115.31 118.82 1wa3 h LEU 29 Ca 0.22 0.02 -0.01 0.00 0.08 0.00 0.00 57.88 58.19 1wa3 h LEU 29 Cb -0.03 -0.05 0.00 0.00 1.08 0.00 0.00 40.66 41.67 1wa3 h LEU 29 CO -0.04 0.25 -0.10 0.00 -1.08 0.00 0.00 178.44 177.47 1wa3 h ALA 30 N 1.24 -0.27 -0.54 1.53 0.00 -1.10 0.17 119.26 120.29 1wa3 h ALA 30 Ca 0.20 -0.15 0.11 0.00 0.00 0.00 0.00 54.91 55.06 1wa3 h ALA 30 Cb 0.09 0.10 -0.10 0.00 0.00 0.00 0.00 17.79 17.89 1wa3 h ALA 30 CO -0.13 -0.52 -0.06 0.28 0.00 0.00 0.00 179.25 178.82 1wa3 h VAL 31 N -0.52 0.52 -0.21 0.00 2.07 -1.32 0.28 116.25 117.06 1wa3 h VAL 31 Ca -0.03 -0.02 0.01 0.00 0.82 0.00 0.00 66.70 67.48 1wa3 h VAL 31 Cb 0.39 0.45 -0.01 0.00 -1.52 0.00 0.00 31.29 30.60 1wa3 h VAL 31 CO 0.05 0.01 0.12 0.15 0.02 0.00 0.00 177.57 177.92 1wa3 h PHE 32 N 0.06 0.23 0.00 1.57 3.57 -0.78 -1.54 116.94 120.05 1wa3 h PHE 32 Ca 0.27 0.01 -0.01 0.00 3.53 0.00 0.00 57.97 61.77 1wa3 h PHE 32 Cb 0.42 -0.07 -0.00 0.00 2.79 0.00 0.00 35.95 39.08 1wa3 h PHE 32 CO -0.38 0.14 -0.06 0.93 -2.23 0.00 0.00 178.31 176.71 1wa3 h GLU 33 N 0.26 0.00 -0.00 1.11 5.08 0.12 -0.88 114.58 120.27 1wa3 h GLU 33 Ca 0.08 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.44 1wa3 h GLU 33 Cb -0.01 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.24 1wa3 h GLU 33 CO -0.03 0.06 -0.05 0.41 -1.00 0.00 0.00 179.01 178.39 1wa3 n GLY 34 N -1.29 -1.40 0.00 -3.84 0.00 0.90 -4.92 105.19 94.64 1wa3 n GLY 34 Ca -0.03 -0.14 0.00 0.00 0.00 0.00 0.00 46.02 45.85 1wa3 n GLY 34 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1wa3 n GLY 35 N 1.44 0.88 3.50 -0.02 0.00 -0.34 -3.23 105.19 107.41 1wa3 n GLY 35 Ca 0.09 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.68 1wa3 n GLY 35 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1wa3 s VAL 36 N -2.00 4.78 0.08 1.61 1.01 -0.65 -4.93 120.40 120.30 1wa3 s VAL 36 Ca 0.00 -0.06 0.04 0.00 0.00 0.00 0.00 61.98 61.96 1wa3 s VAL 36 Cb 0.00 -4.28 -0.24 0.00 0.00 0.00 0.00 36.38 31.86 1wa3 s VAL 36 CO 0.00 -0.73 1.14 0.45 0.00 0.00 0.00 175.10 175.96 1wa3 h HIS 37 N 8.97 0.17 -3.57 5.22 -0.00 -1.85 -3.30 115.15 120.78 1wa3 h HIS 37 Ca -0.26 -0.12 -0.63 0.00 -0.00 0.00 0.00 60.37 59.36 1wa3 h HIS 37 Cb 1.09 -0.01 -0.13 0.00 -0.00 0.00 0.00 27.41 28.36 1wa3 h HIS 37 CO 0.76 1.11 0.06 -0.51 -0.00 0.00 0.00 177.93 179.35 1wa3 s LEU 38 N -6.78 4.21 -0.10 2.43 1.43 -1.26 -0.84 118.68 117.77 1wa3 s LEU 38 Ca -0.02 0.25 0.00 0.00 -1.03 0.00 0.00 54.13 53.33 1wa3 s LEU 38 Cb 0.09 -2.72 0.02 0.00 0.03 0.00 0.00 46.19 43.61 1wa3 s LEU 38 CO 0.84 -0.48 -0.10 -0.63 0.23 0.00 0.00 176.35 176.22 1wa3 s ILE 39 N 2.53 1.12 -0.33 -0.59 1.01 -0.03 -1.33 121.20 123.58 1wa3 s ILE 39 Ca 0.22 -0.38 -0.03 0.00 0.00 0.00 0.00 60.65 60.46 1wa3 s ILE 39 Cb -0.15 -1.09 0.05 0.00 0.01 0.00 0.00 42.46 41.29 1wa3 s ILE 39 CO 0.13 0.37 0.06 -0.70 0.00 0.00 0.00 174.94 174.80 1wa3 s GLU 40 N 1.36 2.44 -0.34 2.79 2.12 -0.01 -0.51 118.70 126.55 1wa3 s GLU 40 Ca -0.01 -1.31 -0.23 0.00 0.36 0.00 0.00 54.97 53.78 1wa3 s GLU 40 Cb -0.14 -3.32 0.00 0.00 0.26 0.00 0.00 34.13 30.94 1wa3 s GLU 40 CO -0.05 -0.69 0.76 0.42 -0.54 0.00 0.00 175.26 175.16 1wa3 s ILE 41 N 1.29 4.78 0.50 -3.70 -1.09 0.03 -0.06 121.20 122.94 1wa3 s ILE 41 Ca -0.02 0.98 -0.05 0.00 -2.23 0.00 0.00 60.65 59.33 1wa3 s ILE 41 Cb -0.20 -4.16 -0.03 0.00 -1.58 0.00 0.00 42.46 36.49 1wa3 s ILE 41 CO -0.00 -0.33 0.80 0.42 -1.23 0.00 0.00 174.94 174.59 1wa3 s THR 42 N 2.98 4.67 -1.61 2.92 -4.23 -0.99 -1.11 115.64 118.27 1wa3 s THR 42 Ca 0.31 0.13 0.12 0.00 -1.18 0.00 0.00 61.69 61.06 1wa3 s THR 42 Cb -0.14 -3.78 0.40 0.00 1.34 0.00 0.00 72.50 70.32 1wa3 s THR 42 CO 0.15 -0.76 1.29 0.49 -0.54 0.00 0.00 174.62 175.24 1wa3 n PHE 43 N -2.30 0.74 0.63 3.99 3.01 -0.12 -2.41 117.46 121.00 1wa3 n PHE 43 Ca 0.01 -0.32 0.12 0.00 1.01 0.00 0.00 57.45 58.27 1wa3 n PHE 43 Cb 0.56 -0.09 0.22 0.00 -0.01 0.00 0.00 39.48 40.16 1wa3 n PHE 43 CO 0.00 0.00 0.00 0.25 1.01 0.00 0.00 176.76 178.02 1wa3 n THR 44 N 0.64 0.34 -2.25 4.37 -2.24 -1.26 -4.83 114.28 109.05 1wa3 n THR 44 Ca 0.15 -0.24 -0.42 0.00 -2.27 0.00 0.00 64.05 61.26 1wa3 n THR 44 Cb 0.48 -0.17 -0.03 0.00 -2.10 0.00 0.00 70.33 68.52 1wa3 n THR 44 CO 0.00 0.00 0.00 -0.69 -0.57 0.00 0.00 175.07 173.81 1wa3 s VAL 45 N -3.14 3.90 0.26 2.28 1.01 -1.01 -4.79 120.40 118.90 1wa3 s VAL 45 Ca 0.07 1.18 -0.31 0.00 0.00 0.00 0.00 61.98 62.93 1wa3 s VAL 45 Cb 0.14 -3.76 -0.13 0.00 0.00 0.00 0.00 36.38 32.62 1wa3 s VAL 45 CO 0.70 -0.06 1.34 -0.81 0.00 0.00 0.00 175.10 176.27 1wa3 n PRO 46 N 6.17 1.93 -3.96 2.72 -0.04 -1.26 -1.67 135.00 138.89 1wa3 n PRO 46 Ca 0.14 0.69 -0.31 0.00 -0.04 0.00 0.00 63.50 63.97 1wa3 n PRO 46 Cb 0.44 -2.30 -0.01 0.00 -0.04 0.00 0.00 33.50 31.59 1wa3 n PRO 46 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1wa3 n ASP 47 N 1.84 -1.96 0.22 3.54 2.03 -1.26 -4.47 116.55 116.49 1wa3 n ASP 47 Ca 0.10 -1.10 0.10 0.00 0.52 0.00 0.00 54.79 54.41 1wa3 n ASP 47 Cb 0.32 -2.68 0.66 0.00 -0.72 0.00 0.00 41.12 38.69 1wa3 n ASP 47 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1wa3 h ALA 48 N 0.96 2.06 -0.78 -1.67 0.00 -1.63 -0.87 119.26 117.33 1wa3 h ALA 48 Ca -0.66 -0.00 0.15 0.00 0.00 0.00 0.00 54.91 54.39 1wa3 h ALA 48 Cb 1.38 0.01 -0.10 0.00 0.00 0.00 0.00 17.79 19.08 1wa3 h ALA 48 CO 0.58 -0.09 0.34 -0.44 0.00 0.00 0.00 179.25 179.64 1wa3 h ASP 49 N 0.00 0.35 -0.44 0.00 3.32 -1.88 -2.26 116.42 115.51 1wa3 h ASP 49 Ca 0.04 0.11 -0.06 0.00 0.02 0.00 0.00 57.03 57.13 1wa3 h ASP 49 Cb 0.15 0.07 -0.02 0.00 0.22 0.00 0.00 39.33 39.75 1wa3 h ASP 49 CO -0.00 0.13 0.03 0.74 -1.72 0.00 0.00 179.24 178.42 1wa3 h THR 50 N 0.49 1.26 -0.26 0.35 2.02 -1.50 -2.25 112.91 113.02 1wa3 h THR 50 Ca 0.43 -0.98 0.00 0.00 0.77 0.00 0.00 66.41 66.63 1wa3 h THR 50 Cb 0.65 1.03 -0.01 0.00 -1.74 0.00 0.00 68.15 68.08 1wa3 h THR 50 CO -0.40 0.34 0.16 0.58 0.37 0.00 0.00 175.52 176.58 1wa3 h VAL 51 N 0.60 1.08 -0.50 3.16 2.07 -1.51 -1.49 116.25 119.67 1wa3 h VAL 51 Ca 0.13 -0.18 0.04 0.00 0.82 0.00 0.00 66.70 67.51 1wa3 h VAL 51 Cb 0.45 0.74 -0.04 0.00 -1.52 0.00 0.00 31.29 30.91 1wa3 h VAL 51 CO 0.02 0.08 0.25 0.40 0.02 0.00 0.00 177.57 178.34 1wa3 h ILE 52 N 0.34 0.96 0.74 4.57 2.04 -1.22 -1.90 117.51 123.03 1wa3 h ILE 52 Ca 0.09 -0.17 -0.04 0.00 1.00 0.00 0.00 64.86 65.75 1wa3 h ILE 52 Cb -0.01 0.42 0.01 0.00 -0.74 0.00 0.00 36.82 36.50 1wa3 h ILE 52 CO -0.02 0.09 -0.35 0.11 0.00 0.00 0.00 178.15 177.98 1wa3 h LYS 53 N 0.49 -0.95 0.00 2.37 1.57 -1.32 -2.85 116.57 115.87 1wa3 h LYS 53 Ca 0.22 0.06 0.00 0.00 -1.87 0.00 0.00 60.65 59.06 1wa3 h LYS 53 Cb 0.13 0.22 0.00 0.00 0.08 0.00 0.00 32.23 32.66 1wa3 h LYS 53 CO -0.16 -0.62 0.00 0.39 -0.57 0.00 0.00 179.45 178.50 1wa3 n GLU 54 N -5.49 0.00 -0.09 3.15 1.02 -0.57 -0.29 120.64 118.38 1wa3 n GLU 54 Ca -0.14 0.49 0.12 0.00 -0.02 0.00 0.00 57.16 57.61 1wa3 n GLU 54 Cb 0.40 -1.50 0.19 0.00 -0.02 0.00 0.00 31.44 30.51 1wa3 n GLU 54 CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59 1wa3 n LEU 55 N -1.50 3.05 -0.29 -4.62 4.77 -0.73 -4.62 117.00 113.07 1wa3 n LEU 55 Ca 0.00 -1.17 0.11 0.00 -0.03 0.00 0.00 56.01 54.92 1wa3 n LEU 55 Cb 0.01 -0.11 0.26 0.00 -2.33 0.00 0.00 43.42 41.24 1wa3 n LEU 55 CO 0.00 0.59 0.97 0.28 -1.33 0.00 0.00 177.39 177.90 1wa3 h SER 56 N 4.36 0.11 -0.95 -1.43 0.02 -0.65 -2.28 113.55 112.72 1wa3 h SER 56 Ca 0.00 0.17 0.20 0.00 -0.84 0.00 0.00 61.79 61.32 1wa3 h SER 56 Cb 0.94 0.20 -0.08 0.00 0.14 0.00 0.00 62.40 63.60 1wa3 h SER 56 CO 0.00 -0.07 0.61 2.19 -1.14 0.00 0.00 176.83 178.42 1wa3 h PHE 57 N 0.29 0.78 -0.00 3.45 -5.15 -1.83 0.31 116.94 114.78 1wa3 h PHE 57 Ca 0.51 0.02 0.00 0.00 -0.20 0.00 0.00 57.97 58.31 1wa3 h PHE 57 Cb 0.97 -0.24 -0.00 0.00 0.22 0.00 0.00 35.95 36.91 1wa3 h PHE 57 CO -0.23 0.19 0.00 -0.07 -2.00 0.00 0.00 178.31 176.21 1wa3 h LEU 58 N 0.58 0.00 -0.29 2.10 3.38 -1.78 -2.22 115.31 117.07 1wa3 h LEU 58 Ca 0.52 0.00 0.05 0.00 0.09 0.00 0.00 57.88 58.53 1wa3 h LEU 58 Cb 1.05 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.76 1wa3 h LEU 58 CO -0.26 0.00 0.03 0.11 0.09 0.00 0.00 178.44 178.41 1wa3 h LYS 59 N 0.00 0.12 -1.05 1.13 1.57 -1.08 -1.39 116.57 115.87 1wa3 h LYS 59 Ca 0.00 -0.01 0.27 0.00 -1.87 0.00 0.00 60.65 59.04 1wa3 h LYS 59 Cb 0.01 -0.03 -0.10 0.00 0.08 0.00 0.00 32.23 32.19 1wa3 h LYS 59 CO -0.00 0.08 0.66 0.93 -0.57 0.00 0.00 179.45 180.56 1wa3 h GLU 60 N 0.13 0.40 -0.19 3.15 4.39 -1.55 -1.65 114.58 119.27 1wa3 h GLU 60 Ca 0.14 -0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.81 1wa3 h GLU 60 Cb 0.16 -0.09 0.00 0.00 -0.10 0.00 0.00 28.75 28.72 1wa3 h GLU 60 CO -0.20 0.26 0.00 1.63 -1.16 0.00 0.00 179.01 179.54 1wa3 n LYS 61 N -4.68 1.56 -0.06 2.33 4.01 -0.53 -4.90 118.16 115.89 1wa3 n LYS 61 Ca 0.26 -0.85 0.00 0.00 -0.51 0.00 0.00 58.31 57.21 1wa3 n LYS 61 Cb 0.88 -1.28 0.00 0.00 -0.51 0.00 0.00 35.03 34.12 1wa3 n LYS 61 CO 0.00 0.00 0.00 0.41 -1.11 0.00 0.00 177.40 176.70 1wa3 n GLY 62 N 0.97 0.97 3.81 0.72 0.00 -0.62 -5.10 105.19 105.94 1wa3 n GLY 62 Ca 0.12 -0.05 -0.25 0.00 0.00 0.00 0.00 46.02 45.84 1wa3 n GLY 62 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wa3 s ALA 63 N -2.00 3.60 -0.20 4.61 0.00 -1.18 -4.93 121.76 121.67 1wa3 s ALA 63 Ca 0.00 -1.24 0.01 0.00 0.00 0.00 0.00 51.96 50.73 1wa3 s ALA 63 Cb 0.00 -1.39 0.03 0.00 0.00 0.00 0.00 23.12 21.76 1wa3 s ALA 63 CO 0.00 0.46 -0.17 0.42 0.00 0.00 0.00 175.76 176.47 1wa3 s ILE 64 N -1.82 2.18 -0.27 0.00 1.09 -0.02 -4.34 121.20 118.02 1wa3 s ILE 64 Ca 0.32 -1.07 -0.09 0.00 -1.10 0.00 0.00 60.65 58.71 1wa3 s ILE 64 Cb -0.10 -2.01 -0.03 0.00 -1.06 0.00 0.00 42.46 39.27 1wa3 s ILE 64 CO 0.24 0.40 0.12 -0.63 -0.10 0.00 0.00 174.94 174.97 1wa3 s ILE 65 N 1.26 4.60 0.16 2.92 -1.09 -1.26 -0.85 121.20 126.94 1wa3 s ILE 65 Ca 0.02 -0.16 0.01 0.00 -2.23 0.00 0.00 60.65 58.29 1wa3 s ILE 65 Cb -0.15 -3.21 -0.00 0.00 -1.58 0.00 0.00 42.46 37.51 1wa3 s ILE 65 CO -0.10 0.25 0.05 0.61 -1.23 0.00 0.00 174.94 174.51 1wa3 n GLY 66 N 4.97 3.80 3.12 6.18 0.00 0.33 0.51 105.19 124.10 1wa3 n GLY 66 Ca -0.15 -2.04 -0.18 0.00 0.00 0.00 0.00 46.02 43.65 1wa3 n GLY 66 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wa3 s ALA 67 N -2.41 1.01 0.32 4.61 0.00 -0.86 -0.79 121.76 123.64 1wa3 s ALA 67 Ca 0.07 -0.80 0.03 0.00 0.00 0.00 0.00 51.96 51.26 1wa3 s ALA 67 Cb 0.00 -0.12 -0.04 0.00 0.00 0.00 0.00 23.12 22.97 1wa3 s ALA 67 CO 0.05 0.16 0.16 0.20 0.00 0.00 0.00 175.76 176.32 1wa3 s GLY 68 N -1.25 2.15 -1.44 0.00 0.00 -0.27 -0.66 107.32 105.85 1wa3 s GLY 68 Ca -0.01 -1.72 -0.13 0.00 0.00 0.00 0.00 44.72 42.86 1wa3 s GLY 68 CO 0.01 -1.62 0.63 2.41 0.00 0.00 0.00 173.10 174.53 1wa3 n THR 69 N -0.63 -1.02 -2.53 0.90 -1.04 -1.06 -0.95 114.28 107.95 1wa3 n THR 69 Ca 0.00 0.00 -0.43 0.00 -2.04 0.00 0.00 64.05 61.58 1wa3 n THR 69 Cb 0.65 -1.75 -0.02 0.00 -1.82 0.00 0.00 70.33 67.39 1wa3 n THR 69 CO 0.00 0.00 0.00 -0.69 -0.64 0.00 0.00 175.07 173.74 1wa3 s VAL 70 N -3.06 4.28 -0.09 12.58 1.01 -1.07 -4.40 120.40 129.65 1wa3 s VAL 70 Ca 0.55 1.43 0.01 0.00 0.00 0.00 0.00 61.98 63.97 1wa3 s VAL 70 Cb -0.30 -4.33 0.01 0.00 0.00 0.00 0.00 36.38 31.77 1wa3 s VAL 70 CO 0.68 -0.58 0.74 0.35 0.00 0.00 0.00 175.10 176.29 1wa3 n THR 71 N 6.23 0.43 -3.92 3.92 -2.24 -1.26 -4.60 114.28 112.83 1wa3 n THR 71 Ca 0.13 -0.71 -0.09 0.00 -2.27 0.00 0.00 64.05 61.11 1wa3 n THR 71 Cb 0.47 0.80 -0.08 0.00 -2.10 0.00 0.00 70.33 69.41 1wa3 n THR 71 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 1wa3 s SER 72 N -0.47 0.20 0.22 3.42 1.04 -1.26 -5.04 113.70 111.80 1wa3 s SER 72 Ca 0.01 -0.66 -0.09 0.00 0.48 0.00 0.00 55.95 55.69 1wa3 s SER 72 Cb 0.01 0.28 0.18 0.00 0.10 0.00 0.00 66.02 66.59 1wa3 s SER 72 CO 0.01 -0.64 1.88 0.58 0.98 0.00 0.00 173.24 176.05 1wa3 h VAL 73 N 3.11 1.22 0.09 5.02 2.07 -1.95 -1.11 116.25 124.70 1wa3 h VAL 73 Ca -0.33 -0.44 0.00 0.00 0.82 0.00 0.00 66.70 66.75 1wa3 h VAL 73 Cb 1.18 0.05 -0.01 0.00 -1.52 0.00 0.00 31.29 31.00 1wa3 h VAL 73 CO 0.56 0.22 -0.09 -0.08 0.02 0.00 0.00 177.57 178.20 1wa3 h GLU 74 N 1.11 -0.19 -0.65 1.57 4.57 -1.99 0.23 114.58 119.22 1wa3 h GLU 74 Ca 0.29 0.01 0.12 0.00 -1.18 0.00 0.00 59.36 58.61 1wa3 h GLU 74 Cb -0.09 0.04 -0.09 0.00 -0.16 0.00 0.00 28.75 28.46 1wa3 h GLU 74 CO -0.06 -0.13 0.19 1.96 -1.18 0.00 0.00 179.01 179.79 1wa3 h GLN 75 N -0.20 0.32 -0.76 1.92 4.20 -1.96 -1.54 115.11 117.09 1wa3 h GLN 75 Ca 0.00 -0.02 -0.01 0.00 0.06 0.00 0.00 58.65 58.68 1wa3 h GLN 75 Cb 0.19 -0.07 -0.04 0.00 0.30 0.00 0.00 27.48 27.86 1wa3 h GLN 75 CO -0.02 0.21 0.42 0.00 -0.67 0.00 0.00 178.83 178.77 1wa3 h ARG 77 N 1.05 0.23 -0.39 0.00 2.43 -0.37 -1.65 114.38 115.68 1wa3 h ARG 77 Ca 0.27 -0.05 0.05 0.00 -0.81 0.00 0.00 59.98 59.44 1wa3 h ARG 77 Cb 0.03 -0.03 -0.04 0.00 -0.42 0.00 0.00 29.97 29.50 1wa3 h ARG 77 CO -0.04 0.34 0.13 0.87 -1.51 0.00 0.00 179.97 179.76 1wa3 h LYS 78 N 0.07 0.28 -0.04 0.20 1.57 -0.97 0.25 116.57 117.92 1wa3 h LYS 78 Ca 0.05 -0.02 0.04 0.00 -1.87 0.00 0.00 60.65 58.85 1wa3 h LYS 78 Cb 0.20 -0.06 -0.05 0.00 0.08 0.00 0.00 32.23 32.40 1wa3 h LYS 78 CO -0.00 0.19 -0.25 0.00 -0.57 0.00 0.00 179.45 178.82 1wa3 h ALA 79 N 1.25 -0.30 -0.51 3.86 0.00 -0.76 0.80 119.26 123.61 1wa3 h ALA 79 Ca 0.18 0.01 -0.11 0.00 0.00 0.00 0.00 54.91 54.99 1wa3 h ALA 79 Cb 0.16 0.45 -0.02 0.00 0.00 0.00 0.00 17.79 18.39 1wa3 h ALA 79 CO -0.19 -0.74 -0.10 0.28 0.00 0.00 0.00 179.25 178.50 1wa3 h VAL 80 N -0.36 1.26 0.00 0.00 2.07 -0.91 -1.74 116.25 116.57 1wa3 h VAL 80 Ca 0.07 -1.23 -0.03 0.00 0.82 0.00 0.00 66.70 66.33 1wa3 h VAL 80 Cb 0.47 0.98 -0.00 0.00 -1.52 0.00 0.00 31.29 31.21 1wa3 h VAL 80 CO -0.25 0.43 -0.16 -0.33 0.02 0.00 0.00 177.57 177.28 1wa3 h GLU 81 N 0.84 0.00 -0.00 1.57 5.08 -0.31 -2.37 114.58 119.39 1wa3 h GLU 81 Ca 0.14 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.50 1wa3 h GLU 81 Cb 0.64 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.89 1wa3 h GLU 81 CO 0.04 0.16 -0.15 -1.13 -1.00 0.00 0.00 179.01 176.94 1wa3 n SER 82 N -4.20 0.48 0.00 1.42 3.41 0.26 -4.95 113.62 110.04 1wa3 n SER 82 Ca -0.02 -0.48 0.00 0.00 -0.26 0.00 0.00 58.87 58.11 1wa3 n SER 82 Cb 0.23 -0.06 0.00 0.00 -0.26 0.00 0.00 64.21 64.12 1wa3 n SER 82 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1wa3 n GLY 83 N 1.32 1.25 3.67 5.00 0.00 -0.89 -3.53 105.19 112.01 1wa3 n GLY 83 Ca 0.13 0.00 -0.49 0.00 0.00 0.00 0.00 46.02 45.66 1wa3 n GLY 83 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wa3 n ALA 84 N -0.13 0.67 1.12 4.61 0.00 -0.72 -4.91 120.51 121.16 1wa3 n ALA 84 Ca 0.00 0.39 0.12 0.00 0.00 0.00 0.00 53.44 53.95 1wa3 n ALA 84 Cb 0.00 -2.35 0.23 0.00 0.00 0.00 0.00 19.45 17.33 1wa3 n ALA 84 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1wa3 n GLU 85 N 4.64 0.61 -3.49 0.00 1.02 0.18 -4.57 120.64 119.03 1wa3 n GLU 85 Ca 0.20 -0.41 -0.14 0.00 -0.02 0.00 0.00 57.16 56.79 1wa3 n GLU 85 Cb 0.26 -1.49 -0.04 0.00 -0.02 0.00 0.00 31.44 30.15 1wa3 n GLU 85 CO 0.00 0.00 0.00 -0.59 1.18 0.00 0.00 177.13 177.72 1wa3 s PHE 86 N -2.67 -0.54 -0.04 -0.32 -0.12 -1.26 -4.41 117.98 108.61 1wa3 s PHE 86 Ca 0.18 0.59 0.06 0.00 -0.05 0.00 0.00 56.93 57.71 1wa3 s PHE 86 Cb 0.18 0.46 -0.01 0.00 -0.63 0.00 0.00 43.02 43.03 1wa3 s PHE 86 CO 0.61 -0.73 -0.21 0.42 -0.05 0.00 0.00 175.22 175.25 1wa3 s ILE 87 N -2.72 1.74 0.05 -4.49 -1.09 0.24 -2.03 121.20 112.89 1wa3 s ILE 87 Ca -0.04 -0.91 0.05 0.00 -2.23 0.00 0.00 60.65 57.53 1wa3 s ILE 87 Cb -0.01 -1.47 -0.02 0.00 -1.58 0.00 0.00 42.46 39.38 1wa3 s ILE 87 CO -0.04 0.49 -0.15 -0.69 -1.23 0.00 0.00 174.94 173.33 1wa3 s VAL 88 N -0.20 1.16 0.04 2.92 1.01 0.17 -1.12 120.40 124.38 1wa3 s VAL 88 Ca -0.00 -1.07 0.00 0.00 0.00 0.00 0.00 61.98 60.91 1wa3 s VAL 88 Cb -0.11 -1.05 -0.03 0.00 0.00 0.00 0.00 36.38 35.18 1wa3 s VAL 88 CO 0.02 -0.02 -0.04 -0.94 0.00 0.00 0.00 175.10 174.12 1wa3 s SER 89 N -1.25 0.48 0.31 3.32 1.04 -1.14 -2.58 113.70 113.89 1wa3 s SER 89 Ca 0.01 -0.71 0.26 0.00 0.48 0.00 0.00 55.95 55.99 1wa3 s SER 89 Cb -0.08 0.12 1.00 0.00 0.10 0.00 0.00 66.02 67.16 1wa3 s SER 89 CO 0.01 -0.40 1.77 1.55 0.98 0.00 0.00 173.24 177.16 1wa3 h PRO 90 N 4.00 0.00 -5.09 4.02 0.13 -1.90 -2.16 132.00 130.99 1wa3 h PRO 90 Ca -0.33 0.00 -0.65 0.00 -0.87 0.00 0.00 66.00 64.15 1wa3 h PRO 90 Cb 1.18 0.00 -0.13 0.00 0.13 0.00 0.00 31.00 32.18 1wa3 h PRO 90 CO 0.51 0.00 -0.50 -3.38 -0.23 0.00 0.00 178.00 174.40 1wa3 s HIS 91 N -3.34 1.78 -0.35 1.56 -3.43 -1.25 -4.10 115.29 106.14 1wa3 s HIS 91 Ca 0.05 -1.13 -0.14 0.00 -0.80 0.00 0.00 55.06 53.03 1wa3 s HIS 91 Cb 0.10 -1.42 -0.01 0.00 -1.43 0.00 0.00 32.58 29.82 1wa3 s HIS 91 CO 0.47 -0.01 0.31 -1.17 -2.00 0.00 0.00 174.74 172.34 1wa3 s LEU 92 N -3.80 4.57 -0.34 5.38 2.96 -0.84 -1.61 118.68 125.01 1wa3 s LEU 92 Ca 0.10 -0.41 -0.05 0.00 -0.22 0.00 0.00 54.13 53.55 1wa3 s LEU 92 Cb 0.01 -2.25 0.05 0.00 0.50 0.00 0.00 46.19 44.50 1wa3 s LEU 92 CO 0.06 -0.33 0.10 -0.62 -1.32 0.00 0.00 176.35 174.24 1wa3 s ASP 93 N 1.73 5.24 0.40 3.68 2.15 -1.26 -4.97 116.67 123.64 1wa3 s ASP 93 Ca 0.09 -1.25 0.10 0.00 0.43 0.00 0.00 52.55 51.91 1wa3 s ASP 93 Cb -0.17 -1.84 0.83 0.00 -0.30 0.00 0.00 42.92 41.44 1wa3 s ASP 93 CO 0.11 -0.34 1.95 1.05 -0.17 0.00 0.00 175.17 177.77 1wa3 h GLU 94 N 8.17 0.26 -0.08 4.34 9.09 -1.99 -1.39 114.58 132.99 1wa3 h GLU 94 Ca -0.22 -0.05 -0.04 0.00 0.05 0.00 0.00 59.36 59.10 1wa3 h GLU 94 Cb 1.08 -0.04 -0.00 0.00 -1.65 0.00 0.00 28.75 28.13 1wa3 h GLU 94 CO 0.60 0.35 -0.12 0.93 0.05 0.00 0.00 179.01 180.82 1wa3 h GLU 95 N 0.25 0.22 -0.93 1.06 4.39 -2.00 -2.39 114.58 115.18 1wa3 h GLU 95 Ca 0.06 -0.13 0.03 0.00 0.34 0.00 0.00 59.36 59.65 1wa3 h GLU 95 Cb 0.29 0.01 -0.05 0.00 -0.10 0.00 0.00 28.75 28.90 1wa3 h GLU 95 CO 0.01 0.69 0.61 0.82 -1.16 0.00 0.00 179.01 179.98 1wa3 h ILE 96 N -0.24 1.18 -0.27 3.13 2.04 -1.90 -2.22 117.51 119.24 1wa3 h ILE 96 Ca 0.01 -0.41 -0.00 0.00 1.00 0.00 0.00 64.86 65.46 1wa3 h ILE 96 Cb 0.67 -0.12 -0.01 0.00 -0.74 0.00 0.00 36.82 36.62 1wa3 h ILE 96 CO 0.03 0.22 0.17 -1.28 0.00 0.00 0.00 178.15 177.28 1wa3 h SER 97 N 1.20 0.32 0.57 1.72 0.87 -1.24 -0.73 113.55 116.25 1wa3 h SER 97 Ca 0.36 -0.04 -0.02 0.00 -1.23 0.00 0.00 61.79 60.86 1wa3 h SER 97 Cb -0.05 -0.08 -0.01 0.00 -0.44 0.00 0.00 62.40 61.83 1wa3 h SER 97 CO -0.10 0.26 -0.35 -0.61 -0.53 0.00 0.00 176.83 175.50 1wa3 h GLN 98 N 0.35 -0.84 -0.90 2.24 5.75 -1.18 -2.16 115.11 118.36 1wa3 h GLN 98 Ca 0.10 0.06 0.25 0.00 -0.15 0.00 0.00 58.65 58.90 1wa3 h GLN 98 Cb -0.00 0.19 -0.14 0.00 1.07 0.00 0.00 27.48 28.60 1wa3 h GLN 98 CO -0.02 -0.56 0.31 0.35 -2.65 0.00 0.00 178.83 176.25 1wa3 h PHE 99 N -0.88 0.47 -0.33 3.99 3.57 -1.32 -0.35 116.94 122.10 1wa3 h PHE 99 Ca -0.07 0.05 -0.16 0.00 3.53 0.00 0.00 57.97 61.32 1wa3 h PHE 99 Cb 0.71 -0.06 -0.01 0.00 2.79 0.00 0.00 35.95 39.38 1wa3 h PHE 99 CO -0.10 -0.20 -0.44 0.00 -2.23 0.00 0.00 178.31 175.35 1wa3 h LYS 101 N 0.68 -0.02 -0.45 0.00 1.57 -0.61 0.29 116.57 118.02 1wa3 h LYS 101 Ca 0.04 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.82 1wa3 h LYS 101 Cb 1.02 0.01 -0.02 0.00 0.08 0.00 0.00 32.23 33.31 1wa3 h LYS 101 CO 0.10 -0.02 0.25 1.49 -0.57 0.00 0.00 179.45 180.70 1wa3 h GLU 102 N -0.02 0.63 -0.03 3.15 4.81 -1.03 -2.49 114.58 119.60 1wa3 h GLU 102 Ca 0.03 -0.07 0.00 0.00 -0.13 0.00 0.00 59.36 59.19 1wa3 h GLU 102 Cb 0.07 -0.12 0.00 0.00 0.63 0.00 0.00 28.75 29.32 1wa3 h GLU 102 CO -0.07 0.50 0.00 1.63 -0.73 0.00 0.00 179.01 180.35 1wa3 n LYS 103 N -4.69 1.42 -1.65 1.92 5.02 -0.09 -4.93 118.16 115.16 1wa3 n LYS 103 Ca 0.01 -0.61 -0.10 0.00 -2.02 0.00 0.00 58.31 55.60 1wa3 n LYS 103 Cb 0.08 -1.46 -0.03 0.00 -0.02 0.00 0.00 35.03 33.60 1wa3 n LYS 103 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1wa3 n GLY 104 N 1.09 0.66 3.87 0.72 0.00 0.80 -5.03 105.19 107.29 1wa3 n GLY 104 Ca 0.20 -0.55 -0.34 0.00 0.00 0.00 0.00 46.02 45.33 1wa3 n GLY 104 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1wa3 s VAL 105 N -2.41 5.27 0.01 1.61 -7.23 0.03 -5.01 120.40 112.67 1wa3 s VAL 105 Ca 0.00 -0.14 -0.30 0.00 -1.81 0.00 0.00 61.98 59.73 1wa3 s VAL 105 Cb 0.00 -3.41 -0.07 0.00 0.56 0.00 0.00 36.38 33.46 1wa3 s VAL 105 CO 0.00 0.40 1.55 0.12 -0.31 0.00 0.00 175.10 176.85 1wa3 s PHE 106 N -1.23 2.52 -0.10 2.82 5.36 -1.26 -4.41 117.98 121.68 1wa3 s PHE 106 Ca 0.23 0.51 0.03 0.00 -0.96 0.00 0.00 56.93 56.74 1wa3 s PHE 106 Cb -0.12 -3.83 -0.01 0.00 -0.34 0.00 0.00 43.02 38.72 1wa3 s PHE 106 CO 0.14 -3.26 -0.21 -0.47 -1.46 0.00 0.00 175.22 169.96 1wa3 s TYR 107 N 2.83 2.61 -0.32 10.12 5.04 -1.26 -0.59 117.35 135.77 1wa3 s TYR 107 Ca 0.69 -0.86 0.03 0.00 -2.44 0.00 0.00 57.07 54.49 1wa3 s TYR 107 Cb -0.35 -1.72 0.10 0.00 0.35 0.00 0.00 41.96 40.34 1wa3 s TYR 107 CO 0.29 -0.31 0.04 1.41 -1.34 0.00 0.00 175.55 175.64 1wa3 s MET 108 N 0.22 1.43 0.52 4.97 -2.45 -0.27 -4.98 119.30 118.73 1wa3 s MET 108 Ca -0.13 -1.68 -0.12 0.00 -1.25 0.00 0.00 55.69 52.51 1wa3 s MET 108 Cb -0.16 -2.97 -0.06 0.00 1.25 0.00 0.00 34.83 32.89 1wa3 s MET 108 CO 0.07 -0.90 0.92 -1.25 1.05 0.00 0.00 175.02 174.91 1wa3 s PRO 109 N 1.05 3.73 0.05 4.11 0.04 -1.26 -2.88 135.00 139.84 1wa3 s PRO 109 Ca 0.09 0.66 -0.13 0.00 0.04 0.00 0.00 61.00 61.66 1wa3 s PRO 109 Cb -0.19 -2.21 -0.06 0.00 0.04 0.00 0.00 34.50 32.08 1wa3 s PRO 109 CO -0.10 -0.31 0.43 0.20 0.04 0.00 0.00 177.00 177.26 1wa3 s GLY 110 N -3.61 2.43 0.09 0.56 0.00 -0.63 -0.97 107.32 105.18 1wa3 s GLY 110 Ca 0.54 -0.26 0.02 0.00 0.00 0.00 0.00 44.72 45.02 1wa3 s GLY 110 CO 0.41 0.04 -0.07 0.14 0.00 0.00 0.00 173.10 173.62 1wa3 s VAL 111 N -1.25 0.72 0.00 1.40 1.01 -0.08 -1.98 120.40 120.22 1wa3 s VAL 111 Ca 0.29 -1.78 0.00 0.00 0.00 0.00 0.00 61.98 60.49 1wa3 s VAL 111 Cb -0.16 -1.49 0.00 0.00 0.00 0.00 0.00 36.38 34.73 1wa3 s VAL 111 CO 0.16 -0.76 0.04 0.80 0.00 0.00 0.00 175.10 175.33 1wa3 n MET 112 N 0.24 0.29 -3.89 2.72 1.56 -1.26 -2.07 117.12 114.71 1wa3 n MET 112 Ca -0.14 -0.04 -0.11 0.00 -0.27 0.00 0.00 57.70 57.14 1wa3 n MET 112 Cb 0.60 -0.35 -0.11 0.00 2.15 0.00 0.00 33.22 35.50 1wa3 n MET 112 CO 0.00 0.00 0.00 0.99 -0.73 0.00 0.00 175.97 176.23 1wa3 s THR 113 N -0.05 0.06 0.38 1.12 2.01 -1.26 -5.04 115.64 112.86 1wa3 s THR 113 Ca 0.00 -0.47 0.09 0.00 0.31 0.00 0.00 61.69 61.62 1wa3 s THR 113 Cb 0.00 -0.26 0.31 0.00 0.01 0.00 0.00 72.50 72.56 1wa3 s THR 113 CO 0.00 -0.26 1.94 -0.65 -0.69 0.00 0.00 174.62 174.96 1wa3 h PRO 114 N 5.07 0.60 -0.32 4.92 0.11 -1.99 0.15 132.00 140.54 1wa3 h PRO 114 Ca -0.29 -0.04 -0.08 0.00 0.11 0.00 0.00 66.00 65.70 1wa3 h PRO 114 Cb 1.20 -0.14 -0.01 0.00 0.11 0.00 0.00 31.00 32.17 1wa3 h PRO 114 CO 0.43 0.40 -0.12 1.15 -0.21 0.00 0.00 178.00 179.64 1wa3 h THR 115 N 0.62 1.29 -0.70 -1.15 2.02 -1.99 0.89 112.91 113.90 1wa3 h THR 115 Ca 0.34 -1.21 -0.03 0.00 0.77 0.00 0.00 66.41 66.28 1wa3 h THR 115 Cb 0.48 1.39 -0.03 0.00 -1.74 0.00 0.00 68.15 68.25 1wa3 h THR 115 CO -0.12 0.39 0.33 -0.33 0.37 0.00 0.00 175.52 176.17 1wa3 h GLU 116 N 0.43 1.00 -0.29 6.66 5.08 -1.86 -1.98 114.58 123.62 1wa3 h GLU 116 Ca 0.08 -0.15 0.03 0.00 -1.00 0.00 0.00 59.36 58.32 1wa3 h GLU 116 Cb 0.64 -0.18 -0.03 0.00 0.50 0.00 0.00 28.75 29.68 1wa3 h GLU 116 CO 0.04 0.79 0.10 1.25 -1.00 0.00 0.00 179.01 180.19 1wa3 h LEU 117 N 0.97 0.11 -0.63 1.33 6.46 -0.41 -1.30 115.31 121.83 1wa3 h LEU 117 Ca 0.24 0.03 -0.06 0.00 -0.12 0.00 0.00 57.88 57.97 1wa3 h LEU 117 Cb 0.12 0.02 -0.03 0.00 -0.73 0.00 0.00 40.66 40.04 1wa3 h LEU 117 CO -0.03 0.10 0.15 0.58 -0.62 0.00 0.00 178.44 178.61 1wa3 h VAL 118 N 0.23 1.26 -0.78 1.05 2.07 -0.54 -1.41 116.25 118.12 1wa3 h VAL 118 Ca 0.13 -0.94 -0.01 0.00 0.82 0.00 0.00 66.70 66.69 1wa3 h VAL 118 Cb 0.10 0.65 -0.04 0.00 -1.52 0.00 0.00 31.29 30.48 1wa3 h VAL 118 CO -0.13 0.35 0.44 0.50 0.02 0.00 0.00 177.57 178.75 1wa3 h LYS 119 N 0.94 1.09 -0.48 1.57 3.64 -1.17 -0.16 116.57 122.00 1wa3 h LYS 119 Ca 0.20 -0.12 -0.04 0.00 -1.27 0.00 0.00 60.65 59.42 1wa3 h LYS 119 Cb 0.37 -0.22 -0.02 0.00 -0.41 0.00 0.00 32.23 31.95 1wa3 h LYS 119 CO 0.00 0.80 0.15 0.00 -2.27 0.00 0.00 179.45 178.14 1wa3 h ALA 120 N 1.23 0.63 -0.75 5.00 0.00 -1.05 -1.99 119.26 122.33 1wa3 h ALA 120 Ca 0.28 -0.18 -0.05 0.00 0.00 0.00 0.00 54.91 54.96 1wa3 h ALA 120 Cb 0.02 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 17.59 1wa3 h ALA 120 CO -0.05 0.28 0.28 0.52 0.00 0.00 0.00 179.25 180.28 1wa3 h MET 121 N 0.64 1.12 0.00 0.00 2.86 -0.79 -0.60 114.93 118.15 1wa3 h MET 121 Ca 0.15 -0.21 -0.01 0.00 -2.06 0.00 0.00 59.70 57.58 1wa3 h MET 121 Cb 0.26 -0.18 -0.00 0.00 0.06 0.00 0.00 31.60 31.74 1wa3 h MET 121 CO -0.01 0.92 -0.04 0.87 1.06 0.00 0.00 176.91 179.72 1wa3 h LYS 122 N 1.09 0.00 -0.01 1.72 1.57 -0.93 -0.98 116.57 119.02 1wa3 h LYS 122 Ca 0.25 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.03 1wa3 h LYS 122 Cb 0.24 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.55 1wa3 h LYS 122 CO -0.02 0.04 -0.02 1.28 -0.57 0.00 0.00 179.45 180.16 1wa3 n LEU 123 N -3.21 0.88 0.00 2.94 4.77 -0.68 -4.91 117.00 116.78 1wa3 n LEU 123 Ca -0.01 -0.27 0.00 0.00 -0.03 0.00 0.00 56.01 55.70 1wa3 n LEU 123 Cb 0.24 -0.03 0.00 0.00 -2.33 0.00 0.00 43.42 41.31 1wa3 n LEU 123 CO 0.26 0.15 0.00 0.61 -1.33 0.00 0.00 177.39 177.08 1wa3 n GLY 124 N 1.14 1.04 3.81 -0.72 0.00 -0.37 -5.00 105.19 105.08 1wa3 n GLY 124 Ca 0.20 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.85 1wa3 n GLY 124 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1wa3 s HIS 125 N -2.00 3.57 -0.04 1.61 3.76 -0.32 -4.94 115.29 116.93 1wa3 s HIS 125 Ca 0.00 0.62 0.01 0.00 -0.15 0.00 0.00 55.06 55.54 1wa3 s HIS 125 Cb 0.00 -2.15 -0.01 0.00 1.11 0.00 0.00 32.58 31.53 1wa3 s HIS 125 CO 0.00 0.53 0.04 0.25 -0.85 0.00 0.00 174.74 174.71 1wa3 n THR 126 N 2.57 0.00 -4.05 1.30 -2.24 -1.26 -3.76 114.28 106.84 1wa3 n THR 126 Ca -0.16 -0.35 -0.33 0.00 -2.27 0.00 0.00 64.05 60.94 1wa3 n THR 126 Cb 0.53 0.85 -0.15 0.00 -2.10 0.00 0.00 70.33 69.47 1wa3 n THR 126 CO 0.00 0.00 0.00 -0.63 -0.57 0.00 0.00 175.07 173.87 1wa3 s ILE 127 N -1.38 2.35 -0.01 2.28 1.01 -1.26 -0.89 121.20 123.29 1wa3 s ILE 127 Ca 0.00 -1.23 0.07 0.00 0.00 0.00 0.00 60.65 59.49 1wa3 s ILE 127 Cb 0.01 -2.20 -0.02 0.00 0.01 0.00 0.00 42.46 40.26 1wa3 s ILE 127 CO 0.05 0.22 -0.23 -0.76 0.00 0.00 0.00 174.94 174.22 1wa3 s LEU 128 N 1.23 2.06 0.01 2.97 2.01 -0.37 -4.54 118.68 122.06 1wa3 s LEU 128 Ca -0.02 -0.43 -0.30 0.00 0.01 0.00 0.00 54.13 53.39 1wa3 s LEU 128 Cb -0.17 -1.17 -0.05 0.00 0.01 0.00 0.00 46.19 44.81 1wa3 s LEU 128 CO -0.07 0.27 1.20 -0.75 1.01 0.00 0.00 176.35 178.00 1wa3 s LYS 129 N -0.63 4.40 -0.47 1.70 2.20 -0.15 -0.48 119.74 126.32 1wa3 s LYS 129 Ca 0.09 1.72 -0.16 0.00 -0.36 0.00 0.00 55.97 57.27 1wa3 s LYS 129 Cb -0.09 -3.44 0.07 0.00 -1.51 0.00 0.00 37.83 32.86 1wa3 s LYS 129 CO -0.01 -0.32 0.40 -1.17 -0.36 0.00 0.00 175.35 173.89 1wa3 s LEU 130 N 1.52 5.53 -0.02 5.43 2.96 -0.85 -0.91 118.68 132.34 1wa3 s LEU 130 Ca 0.58 -1.26 -0.00 0.00 -0.22 0.00 0.00 54.13 53.23 1wa3 s LEU 130 Cb -0.27 -2.20 0.02 0.00 0.50 0.00 0.00 46.19 44.24 1wa3 s LEU 130 CO 0.26 -0.64 0.03 0.12 -1.32 0.00 0.00 176.35 174.81 1wa3 s PHE 131 N 1.70 0.01 -0.12 5.38 5.36 -0.88 -1.49 117.98 127.95 1wa3 s PHE 131 Ca 0.05 0.12 -0.28 0.00 -0.96 0.00 0.00 56.93 55.86 1wa3 s PHE 131 Cb -0.23 -0.16 -0.01 0.00 -0.34 0.00 0.00 43.02 42.27 1wa3 s PHE 131 CO 0.07 -0.07 0.95 -1.25 -1.46 0.00 0.00 175.22 173.46 1wa3 s PRO 132 N 0.80 4.40 0.19 10.12 0.04 -1.26 -4.31 135.00 144.97 1wa3 s PRO 132 Ca -0.07 1.28 -0.12 0.00 0.04 0.00 0.00 61.00 62.14 1wa3 s PRO 132 Cb -0.09 -3.54 0.12 0.00 0.04 0.00 0.00 34.50 31.02 1wa3 s PRO 132 CO -0.02 -0.30 1.85 0.78 0.04 0.00 0.00 177.00 179.35 1wa3 h GLY 133 N 8.01 0.88 1.70 0.56 0.00 -0.73 -2.32 103.07 111.17 1wa3 h GLY 133 Ca -0.31 -0.31 0.04 0.00 0.00 0.00 0.00 47.33 46.75 1wa3 h GLY 133 CO 0.85 0.29 0.11 0.83 0.00 0.00 0.00 176.54 178.61 1wa3 h GLU 134 N 0.80 0.00 -0.08 4.80 4.39 -1.72 0.28 114.58 123.05 1wa3 h GLU 134 Ca 0.24 0.00 -0.19 0.00 0.34 0.00 0.00 59.36 59.74 1wa3 h GLU 134 Cb -0.05 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 28.61 1wa3 h GLU 134 CO -0.07 0.00 -0.70 0.28 -1.16 0.00 0.00 179.01 177.36 1wa3 h VAL 135 N 0.00 1.33 0.00 3.13 2.07 -1.72 -3.34 116.25 117.72 1wa3 h VAL 135 Ca 0.07 -1.99 -0.21 0.00 0.82 0.00 0.00 66.70 65.39 1wa3 h VAL 135 Cb 0.29 2.23 -0.04 0.00 -1.52 0.00 0.00 31.29 32.26 1wa3 h VAL 135 CO -0.00 0.61 -1.95 0.55 0.02 0.00 0.00 177.57 176.80 1wa3 n VAL 136 N -4.07 0.98 -0.64 2.57 3.14 -0.99 -5.08 118.33 114.23 1wa3 n VAL 136 Ca -0.09 -0.71 0.08 0.00 -2.96 0.00 0.00 64.34 60.66 1wa3 n VAL 136 Cb 0.71 -0.45 -0.03 0.00 -1.06 0.00 0.00 33.84 33.00 1wa3 n VAL 136 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1wa3 n GLY 137 N 1.50 -2.36 0.35 7.55 0.00 0.95 -3.14 105.19 110.04 1wa3 n GLY 137 Ca -0.18 -1.31 0.18 0.00 0.00 0.00 0.00 46.02 44.71 1wa3 n GLY 137 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 1wa3 h PRO 138 N -0.62 0.00 -0.92 1.61 0.11 -1.92 -1.79 132.00 128.46 1wa3 h PRO 138 Ca -0.05 0.00 0.05 0.00 0.11 0.00 0.00 66.00 66.12 1wa3 h PRO 138 Cb 0.61 0.00 -0.06 0.00 0.11 0.00 0.00 31.00 31.66 1wa3 h PRO 138 CO 0.02 0.00 0.60 1.96 -0.21 0.00 0.00 178.00 180.37 1wa3 h GLN 139 N 0.00 1.06 -0.14 1.05 7.50 -1.99 -1.20 115.11 121.39 1wa3 h GLN 139 Ca 0.11 -0.06 -0.00 0.00 0.50 0.00 0.00 58.65 59.20 1wa3 h GLN 139 Cb 0.62 -0.24 -0.01 0.00 0.05 0.00 0.00 27.48 27.90 1wa3 h GLN 139 CO -0.00 0.70 0.08 0.35 -1.50 0.00 0.00 178.83 178.46 1wa3 h PHE 140 N 1.09 0.20 -0.50 2.96 3.57 -1.27 0.34 116.94 123.34 1wa3 h PHE 140 Ca 0.38 -0.00 0.05 0.00 3.53 0.00 0.00 57.97 61.93 1wa3 h PHE 140 Cb 0.12 -0.06 -0.05 0.00 2.79 0.00 0.00 35.95 38.75 1wa3 h PHE 140 CO -0.00 0.19 0.24 0.28 -2.23 0.00 0.00 178.31 176.78 1wa3 h VAL 141 N 0.15 0.93 -0.45 1.41 2.07 -1.48 -2.22 116.25 116.66 1wa3 h VAL 141 Ca 0.05 -0.16 -0.02 0.00 0.82 0.00 0.00 66.70 67.39 1wa3 h VAL 141 Cb 0.05 0.43 -0.02 0.00 -1.52 0.00 0.00 31.29 30.23 1wa3 h VAL 141 CO -0.01 0.08 0.20 0.11 0.02 0.00 0.00 177.57 177.98 1wa3 h LYS 142 N 0.46 0.66 -0.39 1.57 1.57 -1.04 -2.84 116.57 116.57 1wa3 h LYS 142 Ca 0.22 -0.11 0.01 0.00 -1.87 0.00 0.00 60.65 58.91 1wa3 h LYS 142 Cb 0.16 -0.11 -0.02 0.00 0.08 0.00 0.00 32.23 32.33 1wa3 h LYS 142 CO -0.17 0.58 0.26 0.00 -0.57 0.00 0.00 179.45 179.54 1wa3 h ALA 143 N 1.05 1.78 0.00 3.86 0.00 -0.48 -2.67 119.26 122.79 1wa3 h ALA 143 Ca 0.15 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.04 1wa3 h ALA 143 Cb 0.15 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 17.80 1wa3 h ALA 143 CO -0.02 0.19 0.00 0.52 0.00 0.00 0.00 179.25 179.95 1wa3 h MET 144 N 0.48 0.00 -0.94 0.00 2.86 -1.17 -3.32 114.93 112.85 1wa3 h MET 144 Ca 0.15 0.00 0.01 0.00 -2.06 0.00 0.00 59.70 57.80 1wa3 h MET 144 Cb 0.01 0.00 -0.05 0.00 0.06 0.00 0.00 31.60 31.62 1wa3 h MET 144 CO -0.03 0.00 0.62 0.87 1.06 0.00 0.00 176.91 179.43 1wa3 h LYS 145 N 0.00 1.23 0.00 1.72 1.79 -1.43 0.14 116.57 120.02 1wa3 h LYS 145 Ca 0.00 -0.07 0.00 0.00 -2.18 0.00 0.00 60.65 58.40 1wa3 h LYS 145 Cb 0.80 -0.28 0.00 0.00 -1.58 0.00 0.00 32.23 31.18 1wa3 h LYS 145 CO 0.00 0.81 0.00 0.41 -1.08 0.00 0.00 179.45 179.59 1wa3 n GLY 146 N -1.36 -2.54 0.21 3.86 0.00 -1.25 -2.89 105.19 101.22 1wa3 n GLY 146 Ca 0.11 0.07 0.08 0.00 0.00 0.00 0.00 46.02 46.28 1wa3 n GLY 146 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wa3 h PRO 147 N 0.00 0.00 -2.14 1.61 0.13 -1.75 -3.38 132.00 126.47 1wa3 h PRO 147 Ca 0.00 0.00 -0.56 0.00 -0.87 0.00 0.00 66.00 64.57 1wa3 h PRO 147 Cb 0.00 0.00 -0.41 0.00 0.13 0.00 0.00 31.00 30.72 1wa3 h PRO 147 CO 0.00 0.28 -0.84 1.19 -0.23 0.00 0.00 178.00 178.39 1wa3 n PHE 148 N -3.38 2.21 0.31 1.56 3.01 0.50 -4.97 117.46 116.71 1wa3 n PHE 148 Ca 0.00 -3.92 0.19 0.00 1.01 0.00 0.00 57.45 54.74 1wa3 n PHE 148 Cb 0.49 -0.47 1.03 0.00 -0.01 0.00 0.00 39.48 40.52 1wa3 n PHE 148 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1wa3 h PRO 149 N 3.52 0.00 0.00 -1.08 0.13 -1.68 -2.46 132.00 130.43 1wa3 h PRO 149 Ca 0.13 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.26 1wa3 h PRO 149 Cb 0.72 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.85 1wa3 h PRO 149 CO 0.68 0.01 -0.95 0.27 -0.23 0.00 0.00 178.00 177.79 1wa3 n ASN 150 N -3.41 0.69 -4.77 1.44 6.94 -1.26 -4.95 115.26 109.94 1wa3 n ASN 150 Ca -0.03 -0.48 -0.39 0.00 -0.02 0.00 0.00 54.58 53.66 1wa3 n ASN 150 Cb 0.11 0.80 -0.03 0.00 -2.36 0.00 0.00 39.78 38.30 1wa3 n ASN 150 CO 0.00 0.00 0.00 -0.69 -1.03 0.00 0.00 177.26 175.54 1wa3 s VAL 151 N -3.10 3.30 -0.03 3.53 1.01 -0.93 -4.96 120.40 119.23 1wa3 s VAL 151 Ca 0.06 1.19 0.06 0.00 0.00 0.00 0.00 61.98 63.30 1wa3 s VAL 151 Cb 0.16 -3.71 -0.01 0.00 0.00 0.00 0.00 36.38 32.81 1wa3 s VAL 151 CO 0.81 0.20 -0.22 -0.54 0.00 0.00 0.00 175.10 175.35 1wa3 s LYS 152 N -1.91 1.92 0.00 2.72 1.02 -0.07 -5.03 119.74 118.40 1wa3 s LYS 152 Ca 0.51 -0.77 0.06 0.00 0.02 0.00 0.00 55.97 55.79 1wa3 s LYS 152 Cb -0.31 -1.77 -0.03 0.00 -0.52 0.00 0.00 37.83 35.20 1wa3 s LYS 152 CO 0.40 0.41 -0.18 -0.06 -0.92 0.00 0.00 175.35 175.00 1wa3 s PHE 153 N -0.34 2.57 -0.59 3.18 0.40 -1.26 -1.24 117.98 120.70 1wa3 s PHE 153 Ca 0.04 -0.25 0.03 0.00 -0.60 0.00 0.00 56.93 56.14 1wa3 s PHE 153 Cb -0.10 -1.52 0.15 0.00 0.51 0.00 0.00 43.02 42.05 1wa3 s PHE 153 CO 0.01 0.18 0.36 0.08 0.70 0.00 0.00 175.22 176.55 1wa3 s VAL 154 N -0.81 2.94 0.27 -0.44 1.01 0.36 -1.58 120.40 122.15 1wa3 s VAL 154 Ca 0.13 -3.48 -0.30 0.00 0.00 0.00 0.00 61.98 58.34 1wa3 s VAL 154 Cb -0.10 -2.97 -0.10 0.00 0.00 0.00 0.00 36.38 33.20 1wa3 s VAL 154 CO 0.03 -0.87 1.34 -2.16 0.00 0.00 0.00 175.10 173.44 1wa3 s PRO 155 N -0.53 4.34 -0.01 2.72 0.04 -1.23 -2.01 135.00 138.32 1wa3 s PRO 155 Ca 0.19 2.19 -0.02 0.00 0.04 0.00 0.00 61.00 63.39 1wa3 s PRO 155 Cb -0.20 -3.12 0.00 0.00 0.04 0.00 0.00 34.50 31.22 1wa3 s PRO 155 CO -0.04 -0.27 0.05 0.99 0.04 0.00 0.00 177.00 177.77 1wa3 s THR 156 N -0.42 0.03 0.00 1.26 2.01 -0.55 -0.97 115.64 117.00 1wa3 s THR 156 Ca 0.54 -0.27 0.00 0.00 0.31 0.00 0.00 61.69 62.27 1wa3 s THR 156 Cb -0.39 -0.17 0.00 0.00 0.01 0.00 0.00 72.50 71.95 1wa3 s THR 156 CO 0.45 -0.15 0.00 0.61 -0.69 0.00 0.00 174.62 174.84 1wa3 n GLY 157 N 2.56 1.57 2.20 4.40 0.00 -1.26 -0.56 105.19 114.10 1wa3 n GLY 157 Ca -0.16 -0.82 -0.04 0.00 0.00 0.00 0.00 46.02 45.00 1wa3 n GLY 157 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1wa3 n GLY 158 N 0.73 0.72 3.74 -0.02 0.00 -1.26 -2.34 105.19 106.75 1wa3 n GLY 158 Ca 0.00 -0.59 -0.41 0.00 0.00 0.00 0.00 46.02 45.02 1wa3 n GLY 158 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1wa3 s VAL 159 N -2.10 3.81 0.37 1.61 1.01 -1.26 -4.83 120.40 119.02 1wa3 s VAL 159 Ca 0.00 1.53 -0.05 0.00 0.00 0.00 0.00 61.98 63.46 1wa3 s VAL 159 Cb 0.00 -3.97 0.02 0.00 0.00 0.00 0.00 36.38 32.43 1wa3 s VAL 159 CO 0.00 0.24 0.57 0.54 0.00 0.00 0.00 175.10 176.46 1wa3 s ASN 160 N 0.06 0.82 0.49 3.32 2.20 -1.26 -4.52 114.94 116.05 1wa3 s ASN 160 Ca 0.51 -1.47 0.21 0.00 -0.94 0.00 0.00 52.86 51.17 1wa3 s ASN 160 Cb -0.30 0.74 1.25 0.00 -2.00 0.00 0.00 41.25 40.93 1wa3 s ASN 160 CO 0.35 -1.45 2.04 -0.07 -2.94 0.00 0.00 177.10 175.03 1wa3 h LEU 161 N 2.04 0.00 -0.48 3.54 3.38 -1.96 -0.86 115.31 120.98 1wa3 h LEU 161 Ca -0.30 0.00 -0.10 0.00 0.09 0.00 0.00 57.88 57.58 1wa3 h LEU 161 Cb 1.24 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.98 1wa3 h LEU 161 CO 0.39 0.15 -0.47 0.44 0.09 0.00 0.00 178.44 179.04 1wa3 h ASP 162 N 0.00 0.00 0.00 -0.43 3.32 -1.99 -3.35 116.42 113.97 1wa3 h ASP 162 Ca -0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1wa3 h ASP 162 Cb 0.32 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.87 1wa3 h ASP 162 CO 0.02 0.47 0.00 -0.46 -1.72 0.00 0.00 179.24 177.55 1wa3 n ASN 163 N -3.38 0.42 -0.28 6.45 0.23 -1.00 -4.81 115.26 112.88 1wa3 n ASN 163 Ca 0.01 -0.71 -0.01 0.00 -0.53 0.00 0.00 54.58 53.34 1wa3 n ASN 163 Cb 0.63 0.53 0.18 0.00 -2.08 0.00 0.00 39.78 39.04 1wa3 n ASN 163 CO 0.00 0.00 0.00 1.62 -0.93 0.00 0.00 177.26 177.95 1wa3 h VAL 164 N 0.02 1.23 -0.19 3.53 3.04 -1.31 -2.55 116.25 120.02 1wa3 h VAL 164 Ca 0.00 -0.45 -0.10 0.00 -1.01 0.00 0.00 66.70 65.14 1wa3 h VAL 164 Cb 0.01 0.00 -0.01 0.00 -2.01 0.00 0.00 31.29 29.28 1wa3 h VAL 164 CO 0.00 0.23 -0.32 0.00 -1.01 0.00 0.00 177.57 176.46 1wa3 h GLU 166 N 0.33 1.11 -0.20 0.00 5.08 -1.80 0.60 114.58 119.72 1wa3 h GLU 166 Ca 0.04 -0.10 0.00 0.00 -1.00 0.00 0.00 59.36 58.31 1wa3 h GLU 166 Cb 0.74 -0.24 -0.01 0.00 0.50 0.00 0.00 28.75 29.74 1wa3 h GLU 166 CO 0.06 0.78 0.13 -1.49 -1.00 0.00 0.00 179.01 177.48 1wa3 h TRP 167 N 1.13 0.25 -0.18 4.33 4.06 -1.18 -2.21 115.95 122.16 1wa3 h TRP 167 Ca 0.30 0.00 -0.09 0.00 2.06 0.00 0.00 58.89 61.16 1wa3 h TRP 167 Cb -0.05 -0.08 -0.01 0.00 -1.00 0.00 0.00 29.16 28.01 1wa3 h TRP 167 CO 0.00 0.17 -0.28 0.74 -3.56 0.00 0.00 178.44 175.52 1wa3 h PHE 168 N 0.26 0.38 -0.72 0.49 -1.00 -0.97 -2.01 116.94 113.37 1wa3 h PHE 168 Ca 0.07 -0.08 0.09 0.00 2.81 0.00 0.00 57.97 60.86 1wa3 h PHE 168 Cb -0.02 -0.09 -0.05 0.00 3.61 0.00 0.00 35.95 39.40 1wa3 h PHE 168 CO -0.06 0.59 0.48 0.87 -1.61 0.00 0.00 178.31 178.58 1wa3 h LYS 169 N 0.30 0.63 0.00 1.51 1.57 -0.59 -1.17 116.57 118.82 1wa3 h LYS 169 Ca 0.04 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.79 1wa3 h LYS 169 Cb 0.65 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 32.82 1wa3 h LYS 169 CO 0.05 0.42 0.00 0.00 -0.57 0.00 0.00 179.45 179.34 1wa3 h ALA 170 N 1.63 1.00 0.00 3.86 0.00 -0.74 -3.46 119.26 121.54 1wa3 h ALA 170 Ca 0.33 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.24 1wa3 h ALA 170 Cb 0.43 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.22 1wa3 h ALA 170 CO -0.11 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.55 1wa3 n GLY 171 N -0.20 1.83 3.79 0.00 0.00 -0.44 -4.66 105.19 105.51 1wa3 n GLY 171 Ca 0.01 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.69 1wa3 n GLY 171 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1wa3 s VAL 172 N -2.00 3.64 -0.00 1.61 1.01 -1.22 -4.78 120.40 118.65 1wa3 s VAL 172 Ca 0.00 1.02 -0.23 0.00 0.00 0.00 0.00 61.98 62.77 1wa3 s VAL 172 Cb 0.00 -3.41 -0.19 0.00 0.00 0.00 0.00 36.38 32.78 1wa3 s VAL 172 CO 0.00 -0.22 1.24 0.25 0.00 0.00 0.00 175.10 176.37 1wa3 h LEU 173 N 1.48 0.21 -7.78 3.92 6.46 -1.66 -3.46 115.31 114.49 1wa3 h LEU 173 Ca -0.50 -0.56 0.03 0.00 -0.12 0.00 0.00 57.88 56.73 1wa3 h LEU 173 Cb 1.23 -0.06 -0.08 0.00 -0.73 0.00 0.00 40.66 41.02 1wa3 h LEU 173 CO 0.59 0.73 0.16 0.00 -0.62 0.00 0.00 178.44 179.30 1wa3 s ALA 174 N -3.99 -1.16 0.11 1.25 0.00 -1.24 -4.40 121.76 112.34 1wa3 s ALA 174 Ca -0.15 -0.19 0.10 0.00 0.00 0.00 0.00 51.96 51.71 1wa3 s ALA 174 Cb 0.03 0.88 -0.04 0.00 0.00 0.00 0.00 23.12 23.99 1wa3 s ALA 174 CO 0.72 -0.93 -0.24 0.14 0.00 0.00 0.00 175.76 175.45 1wa3 s VAL 175 N -3.89 2.42 -0.25 0.00 -7.23 -0.50 -3.52 120.40 107.44 1wa3 s VAL 175 Ca 0.10 -1.61 -0.09 0.00 -1.81 0.00 0.00 61.98 58.57 1wa3 s VAL 175 Cb -0.04 -2.07 -0.04 0.00 0.56 0.00 0.00 36.38 34.80 1wa3 s VAL 175 CO 0.02 0.14 0.12 -0.83 -0.31 0.00 0.00 175.10 174.24 1wa3 s GLY 176 N -1.94 1.86 -0.15 2.32 0.00 -0.14 -1.01 107.32 108.26 1wa3 s GLY 176 Ca 0.15 -1.05 -0.02 0.00 0.00 0.00 0.00 44.72 43.80 1wa3 s GLY 176 CO 0.06 0.51 -0.08 0.14 0.00 0.00 0.00 173.10 173.73 1wa3 s VAL 177 N 1.47 3.47 0.00 1.40 1.01 0.08 -4.27 120.40 123.56 1wa3 s VAL 177 Ca 0.06 -0.50 0.00 0.00 0.00 0.00 0.00 61.98 61.54 1wa3 s VAL 177 Cb -0.15 -2.50 0.00 0.00 0.00 0.00 0.00 36.38 33.73 1wa3 s VAL 177 CO 0.06 0.50 0.00 0.61 0.00 0.00 0.00 175.10 176.27 1wa3 n GLY 178 N 3.67 0.72 0.36 4.51 0.00 -1.26 -0.43 105.19 112.76 1wa3 n GLY 178 Ca -0.18 0.00 0.11 0.00 0.00 0.00 0.00 46.02 45.95 1wa3 n GLY 178 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1wa3 h SER 179 N 0.00 0.49 0.31 1.61 4.64 -1.90 0.14 113.55 118.83 1wa3 h SER 179 Ca 0.00 0.01 -0.00 0.00 -0.47 0.00 0.00 61.79 61.33 1wa3 h SER 179 Cb 0.00 -0.09 -0.00 0.00 -0.31 0.00 0.00 62.40 62.00 1wa3 h SER 179 CO 0.00 0.29 -0.00 0.00 -0.87 0.00 0.00 176.83 176.25 1wa3 h ALA 180 N 1.65 1.01 0.00 5.18 0.00 -1.92 -2.78 119.26 122.41 1wa3 h ALA 180 Ca 0.31 -0.00 -0.27 0.00 0.00 0.00 0.00 54.91 54.95 1wa3 h ALA 180 Cb 0.51 -0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.25 1wa3 h ALA 180 CO -0.10 0.00 -1.96 -0.11 0.00 0.00 0.00 179.25 177.08 1wa3 n LEU 181 N -3.10 2.04 0.07 0.00 0.00 -0.03 -4.83 117.00 111.14 1wa3 n LEU 181 Ca -0.02 0.08 0.11 0.00 0.00 0.00 0.00 56.01 56.18 1wa3 n LEU 181 Cb 0.14 -0.55 -0.02 0.00 0.00 0.00 0.00 43.42 43.00 1wa3 n LEU 181 CO 0.22 0.55 -0.11 0.52 0.00 0.00 0.00 177.39 178.58 1wa3 n VAL 182 N -3.42 0.43 -2.39 1.96 0.31 0.30 -4.55 118.33 110.96 1wa3 n VAL 182 Ca -0.32 -0.48 -0.39 0.00 -0.01 0.00 0.00 64.34 63.13 1wa3 n VAL 182 Cb 0.78 -0.19 -0.03 0.00 -0.91 0.00 0.00 33.84 33.49 1wa3 n VAL 182 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 1wa3 s LYS 183 N -3.36 4.40 0.00 5.55 2.47 -1.05 -4.90 119.74 122.84 1wa3 s LYS 183 Ca -0.01 1.83 0.00 0.00 -1.56 0.00 0.00 55.97 56.23 1wa3 s LYS 183 Cb 0.11 -2.97 0.00 0.00 -1.46 0.00 0.00 37.83 33.52 1wa3 s LYS 183 CO 0.81 -0.02 0.00 0.41 0.16 0.00 0.00 175.35 176.71 1wa3 n GLY 184 N 0.89 0.09 3.82 5.54 0.00 -1.26 -4.59 105.19 109.67 1wa3 n GLY 184 Ca 0.01 -2.27 -0.32 0.00 0.00 0.00 0.00 46.02 43.44 1wa3 n GLY 184 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1wa3 s THR 185 N 0.00 4.08 0.37 2.61 -4.23 -1.26 -4.87 115.64 112.35 1wa3 s THR 185 Ca 0.00 0.94 0.13 0.00 -1.18 0.00 0.00 61.69 61.58 1wa3 s THR 185 Cb 0.00 -3.51 0.35 0.00 1.34 0.00 0.00 72.50 70.68 1wa3 s THR 185 CO 0.00 -0.62 1.83 -0.65 -0.54 0.00 0.00 174.62 174.64 1wa3 h PRO 186 N 0.43 0.55 -0.70 3.99 0.11 -1.94 -1.21 132.00 133.22 1wa3 h PRO 186 Ca -0.46 -0.03 -0.03 0.00 0.11 0.00 0.00 66.00 65.58 1wa3 h PRO 186 Cb 1.21 -0.12 -0.03 0.00 0.11 0.00 0.00 31.00 32.16 1wa3 h PRO 186 CO 0.59 0.36 0.32 -0.44 -0.21 0.00 0.00 178.00 178.62 1wa3 h ASP 187 N 0.56 0.92 -0.32 -2.05 5.19 -1.95 -0.56 116.42 118.23 1wa3 h ASP 187 Ca 0.50 -0.14 -0.03 0.00 -0.62 0.00 0.00 57.03 56.74 1wa3 h ASP 187 Cb 1.02 -0.24 -0.01 0.00 0.18 0.00 0.00 39.33 40.27 1wa3 h ASP 187 CO -0.24 0.81 0.09 -0.33 -3.12 0.00 0.00 179.24 176.45 1wa3 h GLU 188 N 0.97 0.50 -0.66 3.56 5.08 -1.79 -2.86 114.58 119.38 1wa3 h GLU 188 Ca 0.24 -0.11 0.10 0.00 -1.00 0.00 0.00 59.36 58.58 1wa3 h GLU 188 Cb 0.14 -0.07 -0.07 0.00 0.50 0.00 0.00 28.75 29.25 1wa3 h GLU 188 CO -0.03 0.55 0.29 0.28 -1.00 0.00 0.00 179.01 179.10 1wa3 h VAL 189 N 0.36 0.80 -0.81 3.13 2.07 -0.92 -0.84 116.25 120.03 1wa3 h VAL 189 Ca 0.10 -0.17 0.05 0.00 0.82 0.00 0.00 66.70 67.50 1wa3 h VAL 189 Cb 0.26 0.26 -0.06 0.00 -1.52 0.00 0.00 31.29 30.24 1wa3 h VAL 189 CO -0.00 0.09 0.50 -0.09 0.02 0.00 0.00 177.57 178.09 1wa3 h ARG 190 N 0.50 0.90 -0.68 1.57 2.43 -1.01 -1.28 114.38 116.81 1wa3 h ARG 190 Ca 0.33 -0.05 -0.08 0.00 -0.81 0.00 0.00 59.98 59.37 1wa3 h ARG 190 Cb 0.39 -0.20 -0.03 0.00 -0.42 0.00 0.00 29.97 29.71 1wa3 h ARG 190 CO -0.29 0.59 0.13 0.93 -1.51 0.00 0.00 179.97 179.82 1wa3 h GLU 191 N 0.92 1.11 -0.55 0.20 4.39 -1.08 -2.55 114.58 117.03 1wa3 h GLU 191 Ca 0.34 -0.28 -0.10 0.00 0.34 0.00 0.00 59.36 59.66 1wa3 h GLU 191 Cb 0.13 -0.14 -0.02 0.00 -0.10 0.00 0.00 28.75 28.62 1wa3 h GLU 191 CO -0.16 1.00 -0.04 0.87 -1.16 0.00 0.00 179.01 179.52 1wa3 h LYS 192 N 1.04 0.99 -0.16 2.33 1.57 -0.65 -1.40 116.57 120.29 1wa3 h LYS 192 Ca 0.21 -0.33 0.03 0.00 -1.87 0.00 0.00 60.65 58.69 1wa3 h LYS 192 Cb 0.41 -0.08 -0.03 0.00 0.08 0.00 0.00 32.23 32.61 1wa3 h LYS 192 CO 0.01 1.01 -0.04 0.00 -0.57 0.00 0.00 179.45 179.86 1wa3 h ALA 193 N 0.95 0.11 -0.41 3.86 0.00 -1.05 0.17 119.26 122.88 1wa3 h ALA 193 Ca 0.15 0.06 0.08 0.00 0.00 0.00 0.00 54.91 55.21 1wa3 h ALA 193 Cb 0.59 0.13 -0.08 0.00 0.00 0.00 0.00 17.79 18.43 1wa3 h ALA 193 CO 0.04 -0.48 -0.09 0.87 0.00 0.00 0.00 179.25 179.58 1wa3 h LYS 194 N -0.00 0.01 -0.40 0.00 1.57 -1.36 -0.67 116.57 115.72 1wa3 h LYS 194 Ca 0.08 -0.00 0.06 0.00 -1.87 0.00 0.00 60.65 58.92 1wa3 h LYS 194 Cb 0.12 -0.00 -0.06 0.00 0.08 0.00 0.00 32.23 32.37 1wa3 h LYS 194 CO -0.17 0.01 0.07 0.00 -0.57 0.00 0.00 179.45 178.78 1wa3 h ALA 195 N 1.41 0.42 -0.54 3.86 0.00 -0.47 -2.25 119.26 121.69 1wa3 h ALA 195 Ca 0.20 0.09 -0.08 0.00 0.00 0.00 0.00 54.91 55.11 1wa3 h ALA 195 Cb 0.30 0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.19 1wa3 h ALA 195 CO -0.41 -0.34 0.03 0.74 0.00 0.00 0.00 179.25 179.27 1wa3 h PHE 196 N 0.19 1.02 -0.51 0.00 -1.00 -0.29 -0.98 116.94 115.38 1wa3 h PHE 196 Ca 0.19 -0.17 -0.11 0.00 2.81 0.00 0.00 57.97 60.69 1wa3 h PHE 196 Cb 0.24 -0.27 -0.02 0.00 3.61 0.00 0.00 35.95 39.52 1wa3 h PHE 196 CO -0.21 0.92 -0.13 0.28 -1.61 0.00 0.00 178.31 177.56 1wa3 h VAL 197 N 0.82 1.27 -0.15 -0.55 2.07 -1.05 -0.76 116.25 117.90 1wa3 h VAL 197 Ca 0.16 -1.27 -0.12 0.00 0.82 0.00 0.00 66.70 66.28 1wa3 h VAL 197 Cb 0.50 1.01 0.00 0.00 -1.52 0.00 0.00 31.29 31.29 1wa3 h VAL 197 CO 0.02 0.44 -0.38 1.05 0.02 0.00 0.00 177.57 178.73 1wa3 h GLU 198 N 0.85 0.52 -0.65 1.57 4.11 -1.34 -1.60 114.58 118.05 1wa3 h GLU 198 Ca 0.13 -0.36 0.08 0.00 0.07 0.00 0.00 59.36 59.28 1wa3 h GLU 198 Cb 0.68 0.05 -0.07 0.00 0.50 0.00 0.00 28.75 29.92 1wa3 h GLU 198 CO 0.05 0.98 0.31 -0.22 0.07 0.00 0.00 179.01 180.19 1wa3 h LYS 199 N 0.15 0.53 -0.66 1.06 1.63 -1.02 -0.57 116.57 117.70 1wa3 h LYS 199 Ca -0.00 -0.03 -0.02 0.00 -0.85 0.00 0.00 60.65 59.75 1wa3 h LYS 199 Cb 0.99 -0.12 -0.03 0.00 -0.60 0.00 0.00 32.23 32.47 1wa3 h LYS 199 CO 0.08 0.35 0.35 0.82 -3.45 0.00 0.00 179.45 177.61 1wa3 h ILE 200 N 0.55 1.21 0.00 2.00 2.04 -1.12 -1.54 117.51 120.65 1wa3 h ILE 200 Ca 0.32 -0.55 -0.03 0.00 1.00 0.00 0.00 64.86 65.60 1wa3 h ILE 200 Cb 0.32 0.36 -0.00 0.00 -0.74 0.00 0.00 36.82 36.76 1wa3 h ILE 200 CO -0.25 0.24 -0.15 0.03 0.00 0.00 0.00 178.15 178.01 1wa3 h ARG 201 N 0.91 0.00 -0.57 2.37 3.08 -0.43 -2.89 114.38 116.85 1wa3 h ARG 201 Ca 0.23 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.28 1wa3 h ARG 201 Cb 0.06 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.11 1wa3 h ARG 201 CO -0.04 0.15 0.00 0.41 -1.07 0.00 0.00 179.97 179.43 1wa3 n GLY 202 N -0.68 2.86 0.00 0.04 0.00 -0.30 -5.10 105.19 102.01 1wa3 n GLY 202 Ca -0.02 -0.79 0.10 0.00 0.00 0.00 0.00 46.02 45.31 1wa3 n GLY 202 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32