#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wa3 h MET 3 N 0.00 0.85 -0.42 1.64 2.86 -2.00 -2.89 114.93 114.97 1wa3 h MET 3 Ca 0.00 -0.28 0.09 0.00 -2.06 0.00 0.00 59.70 57.45 1wa3 h MET 3 Cb 0.00 -0.07 -0.09 0.00 0.06 0.00 0.00 31.60 31.50 1wa3 h MET 3 CO 0.00 0.91 -0.19 1.49 1.06 0.00 0.00 176.91 180.18 1wa3 h GLU 4 N 0.70 -0.11 -0.70 1.72 4.81 -2.02 -0.76 114.58 118.22 1wa3 h GLU 4 Ca 0.13 0.01 0.02 0.00 -0.13 0.00 0.00 59.36 59.39 1wa3 h GLU 4 Cb 0.54 0.02 -0.04 0.00 0.63 0.00 0.00 28.75 29.90 1wa3 h GLU 4 CO 0.03 -0.07 0.47 0.93 -0.73 0.00 0.00 179.01 179.63 1wa3 h GLU 5 N -0.11 0.87 -0.43 1.92 3.07 -1.97 -0.57 114.58 117.36 1wa3 h GLU 5 Ca 0.20 -0.05 -0.12 0.00 -0.50 0.00 0.00 59.36 58.89 1wa3 h GLU 5 Cb 0.42 -0.20 -0.01 0.00 -0.84 0.00 0.00 28.75 28.13 1wa3 h GLU 5 CO -0.49 0.57 -0.19 -0.07 -1.40 0.00 0.00 179.01 177.43 1wa3 h LEU 6 N 0.89 0.92 -0.58 1.33 3.38 -0.98 0.10 115.31 120.37 1wa3 h LEU 6 Ca 0.27 -0.40 -0.13 0.00 0.09 0.00 0.00 57.88 57.71 1wa3 h LEU 6 Cb -0.01 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 40.48 1wa3 h LEU 6 CO -0.07 1.11 -0.30 -0.26 0.09 0.00 0.00 178.44 179.02 1wa3 h PHE 7 N 0.72 0.95 -0.73 1.13 -1.00 -0.95 -0.78 116.94 116.29 1wa3 h PHE 7 Ca 0.10 -0.25 -0.02 0.00 2.81 0.00 0.00 57.97 60.61 1wa3 h PHE 7 Cb 0.76 -0.22 -0.03 0.00 3.61 0.00 0.00 35.95 40.07 1wa3 h PHE 7 CO 0.06 1.01 0.37 -0.22 -1.61 0.00 0.00 178.31 177.92 1wa3 h LYS 8 N 0.69 1.02 -0.00 1.51 3.64 -0.86 0.08 116.57 122.65 1wa3 h LYS 8 Ca 0.08 -0.12 -0.01 0.00 -1.27 0.00 0.00 60.65 59.33 1wa3 h LYS 8 Cb 0.84 -0.20 0.00 0.00 -0.41 0.00 0.00 32.23 32.46 1wa3 h LYS 8 CO 0.07 0.77 -0.03 -0.22 -2.27 0.00 0.00 179.45 177.77 1wa3 h LYS 9 N 1.02 0.03 0.04 1.90 3.64 -0.62 -3.37 116.57 119.20 1wa3 h LYS 9 Ca 0.25 -0.03 -0.29 0.00 -1.27 0.00 0.00 60.65 59.32 1wa3 h LYS 9 Cb 0.06 0.01 -0.04 0.00 -0.41 0.00 0.00 32.23 31.85 1wa3 h LYS 9 CO -0.04 0.75 -1.61 0.45 -2.27 0.00 0.00 179.45 176.73 1wa3 h HIS 10 N -0.68 0.14 0.00 1.91 3.86 -1.13 -3.48 115.15 115.77 1wa3 h HIS 10 Ca -0.00 -0.10 0.00 0.00 -1.16 0.00 0.00 60.37 59.10 1wa3 h HIS 10 Cb 0.75 -0.01 0.00 0.00 1.06 0.00 0.00 27.41 29.22 1wa3 h HIS 10 CO 0.18 1.17 0.00 1.63 0.86 0.00 0.00 177.93 181.77 1wa3 n LYS 11 N -3.22 -0.30 -3.75 2.45 5.02 0.01 -4.93 118.16 113.44 1wa3 n LYS 11 Ca -0.16 0.07 -0.13 0.00 -2.02 0.00 0.00 58.31 56.08 1wa3 n LYS 11 Cb 1.03 -3.69 -0.11 0.00 -0.02 0.00 0.00 35.03 32.24 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 -2.16 -0.00 -0.08 -0.18 2.07 -1.26 -1.46 121.20 118.13 1wa3 s ILE 12 Ca 0.00 0.02 0.04 0.00 -1.41 0.00 0.00 60.65 59.30 1wa3 s ILE 12 Cb 0.00 -0.47 -0.00 0.00 0.13 0.00 0.00 42.46 42.11 1wa3 s ILE 12 CO 0.00 0.01 -0.22 -0.69 -1.91 0.00 0.00 174.94 172.13 1wa3 s VAL 13 N 0.33 1.87 -0.11 4.00 1.01 0.18 -4.34 120.40 123.34 1wa3 s VAL 13 Ca -0.01 -0.93 -0.28 0.00 0.00 0.00 0.00 61.98 60.76 1wa3 s VAL 13 Cb -0.03 -1.61 -0.01 0.00 0.00 0.00 0.00 36.38 34.72 1wa3 s VAL 13 CO -0.01 0.52 0.95 0.00 0.00 0.00 0.00 175.10 176.56 1wa3 s ALA 14 N 0.22 3.42 -0.53 5.51 0.00 -0.30 -1.22 121.76 128.86 1wa3 s ALA 14 Ca -0.13 0.29 -0.17 0.00 0.00 0.00 0.00 51.96 51.95 1wa3 s ALA 14 Cb -0.16 -3.36 0.09 0.00 0.00 0.00 0.00 23.12 19.69 1wa3 s ALA 14 CO 0.06 -0.57 0.54 0.08 0.00 0.00 0.00 175.76 175.87 1wa3 s VAL 15 N 1.94 5.06 -0.44 0.00 1.01 0.19 -1.03 120.40 127.12 1wa3 s VAL 15 Ca 0.46 -1.05 -0.19 0.00 0.00 0.00 0.00 61.98 61.20 1wa3 s VAL 15 Cb -0.18 -4.30 0.03 0.00 0.00 0.00 0.00 36.38 31.93 1wa3 s VAL 15 CO 0.17 -0.83 0.53 -0.22 0.00 0.00 0.00 175.10 174.75 1wa3 s LEU 16 N 2.07 4.81 -0.04 3.92 0.20 0.56 -4.41 118.68 125.79 1wa3 s LEU 16 Ca 0.08 -0.65 0.02 0.00 0.69 0.00 0.00 54.13 54.27 1wa3 s LEU 16 Cb -0.25 -2.48 -0.03 0.00 -0.43 0.00 0.00 46.19 43.00 1wa3 s LEU 16 CO 0.07 -0.70 -0.09 -0.13 -0.29 0.00 0.00 176.35 175.21 1wa3 s ARG 17 N 2.40 2.61 0.16 1.98 0.52 -1.26 -1.60 118.95 123.76 1wa3 s ARG 17 Ca 0.15 -0.64 -0.24 0.00 -0.52 0.00 0.00 55.73 54.48 1wa3 s ARG 17 Cb -0.17 -2.50 0.06 0.00 0.52 0.00 0.00 34.95 32.86 1wa3 s ARG 17 CO 0.15 0.64 0.83 0.00 0.02 0.00 0.00 175.30 176.93 1wa3 s ALA 18 N -0.84 -1.56 -1.85 2.13 0.00 -1.26 -4.95 121.76 113.43 1wa3 s ALA 18 Ca 0.13 0.22 0.19 0.00 0.00 0.00 0.00 51.96 52.50 1wa3 s ALA 18 Cb -0.11 0.70 0.03 0.00 0.00 0.00 0.00 23.12 23.73 1wa3 s ALA 18 CO 0.03 -0.94 0.98 0.09 0.00 0.00 0.00 175.76 175.92 1wa3 n ASN 19 N -0.41 1.96 -3.75 0.00 3.02 -1.26 -4.23 115.26 110.59 1wa3 n ASN 19 Ca -0.08 -1.48 -0.10 0.00 -0.03 0.00 0.00 54.58 52.89 1wa3 n ASN 19 Cb 0.61 0.37 -0.05 0.00 -0.61 0.00 0.00 39.78 40.10 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 -2.02 -0.14 0.24 6.41 1.04 -1.26 -4.67 113.70 113.30 1wa3 s SER 20 Ca 0.17 -0.50 -0.06 0.00 0.48 0.00 0.00 55.95 56.04 1wa3 s SER 20 Cb 0.15 0.47 0.30 0.00 0.10 0.00 0.00 66.02 67.04 1wa3 s SER 20 CO 0.42 -0.88 1.87 0.58 0.98 0.00 0.00 173.24 176.21 1wa3 h VAL 21 N 2.42 1.11 -0.22 5.02 2.07 -1.93 -1.11 116.25 123.62 1wa3 h VAL 21 Ca -0.32 -0.37 -0.06 0.00 0.82 0.00 0.00 66.70 66.77 1wa3 h VAL 21 Cb 1.24 -0.05 -0.01 0.00 -1.52 0.00 0.00 31.29 30.96 1wa3 h VAL 21 CO 0.46 0.19 -0.11 -0.08 0.02 0.00 0.00 177.57 178.06 1wa3 h GLU 22 N 1.06 0.46 -0.72 1.57 4.81 -1.95 -1.75 114.58 118.06 1wa3 h GLU 22 Ca 0.36 -0.20 -0.02 0.00 -0.13 0.00 0.00 59.36 59.37 1wa3 h GLU 22 Cb 0.07 -0.01 -0.03 0.00 0.63 0.00 0.00 28.75 29.40 1wa3 h GLU 22 CO -0.14 0.74 0.38 1.49 -0.73 0.00 0.00 179.01 180.76 1wa3 h GLU 23 N 0.16 1.02 -0.59 1.92 4.81 -1.92 -2.01 114.58 117.97 1wa3 h GLU 23 Ca 0.05 -0.13 -0.05 0.00 -0.13 0.00 0.00 59.36 59.10 1wa3 h GLU 23 Cb 0.61 -0.20 -0.02 0.00 0.63 0.00 0.00 28.75 29.77 1wa3 h GLU 23 CO 0.03 0.77 0.16 0.00 -0.73 0.00 0.00 179.01 179.24 1wa3 h ALA 24 N 1.19 0.78 -0.58 2.92 0.00 -1.02 -1.32 119.26 121.23 1wa3 h ALA 24 Ca 0.25 -0.22 -0.07 0.00 0.00 0.00 0.00 54.91 54.87 1wa3 h ALA 24 Cb 0.06 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.60 1wa3 h ALA 24 CO -0.04 0.47 0.09 0.87 0.00 0.00 0.00 179.25 180.64 1wa3 h LYS 25 N 0.85 0.97 -0.63 0.00 1.57 -1.13 0.27 116.57 118.47 1wa3 h LYS 25 Ca 0.19 -0.26 -0.02 0.00 -1.87 0.00 0.00 60.65 58.68 1wa3 h LYS 25 Cb 0.33 -0.11 -0.03 0.00 0.08 0.00 0.00 32.23 32.50 1wa3 h LYS 25 CO -0.00 0.92 0.30 0.93 -0.57 0.00 0.00 179.45 181.03 1wa3 h GLU 26 N 0.86 0.90 -0.21 3.15 5.08 -1.10 -0.82 114.58 122.44 1wa3 h GLU 26 Ca 0.18 -0.13 -0.15 0.00 -1.00 0.00 0.00 59.36 58.25 1wa3 h GLU 26 Cb 0.43 -0.16 -0.01 0.00 0.50 0.00 0.00 28.75 29.51 1wa3 h GLU 26 CO 0.01 0.72 -0.50 0.87 -1.00 0.00 0.00 179.01 179.11 1wa3 h LYS 27 N 0.86 0.56 -0.57 2.33 1.57 -1.00 -1.69 116.57 118.64 1wa3 h LYS 27 Ca 0.21 -0.33 -0.04 0.00 -1.87 0.00 0.00 60.65 58.62 1wa3 h LYS 27 Cb 0.12 0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.43 1wa3 h LYS 27 CO -0.03 0.94 0.21 0.00 -0.57 0.00 0.00 179.45 180.00 1wa3 h ALA 28 N 1.00 0.74 -0.47 3.86 0.00 -0.67 -1.06 119.26 122.67 1wa3 h ALA 28 Ca 0.02 -0.17 -0.04 0.00 0.00 0.00 0.00 54.91 54.71 1wa3 h ALA 28 Cb 1.03 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.58 1wa3 h ALA 28 CO 0.10 0.37 0.14 1.25 0.00 0.00 0.00 179.25 181.10 1wa3 h LEU 29 N 0.79 0.70 -0.10 0.00 5.85 -1.01 -1.95 115.31 119.58 1wa3 h LEU 29 Ca 0.19 -0.21 0.00 0.00 0.84 0.00 0.00 57.88 58.70 1wa3 h LEU 29 Cb 0.23 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 41.07 1wa3 h LEU 29 CO -0.01 0.73 0.06 0.00 -0.34 0.00 0.00 178.44 178.88 1wa3 h ALA 30 N 1.00 0.13 -0.94 1.25 0.00 -1.13 -0.73 119.26 118.83 1wa3 h ALA 30 Ca 0.15 -0.00 0.01 0.00 0.00 0.00 0.00 54.91 55.07 1wa3 h ALA 30 Cb 0.29 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 18.00 1wa3 h ALA 30 CO -0.00 -0.39 0.61 0.28 0.00 0.00 0.00 179.25 179.75 1wa3 h VAL 31 N 0.13 1.24 -0.23 0.00 2.07 -1.09 -1.40 116.25 116.97 1wa3 h VAL 31 Ca 0.04 -0.46 -0.06 0.00 0.82 0.00 0.00 66.70 67.04 1wa3 h VAL 31 Cb -0.01 -0.13 -0.01 0.00 -1.52 0.00 0.00 31.29 29.63 1wa3 h VAL 31 CO -0.02 0.24 -0.08 0.15 0.02 0.00 0.00 177.57 177.88 1wa3 h PHE 32 N 1.28 0.53 0.00 1.57 3.57 -1.12 -1.17 116.94 121.60 1wa3 h PHE 32 Ca 0.34 -0.12 -0.00 0.00 3.53 0.00 0.00 57.97 61.72 1wa3 h PHE 32 Cb -0.13 -0.13 -0.00 0.00 2.79 0.00 0.00 35.95 38.48 1wa3 h PHE 32 CO 0.00 0.72 -0.02 0.93 -2.23 0.00 0.00 178.31 177.71 1wa3 h GLU 33 N 0.19 0.00 -0.00 1.11 5.08 -0.75 -1.18 114.58 119.03 1wa3 h GLU 33 Ca 0.06 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.42 1wa3 h GLU 33 Cb 0.56 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.81 1wa3 h GLU 33 CO 0.03 0.02 -0.01 0.41 -1.00 0.00 0.00 179.01 178.46 1wa3 n GLY 34 N -1.48 -1.07 0.00 -3.84 0.00 -0.56 -4.91 105.19 93.32 1wa3 n GLY 34 Ca -0.03 -0.19 0.00 0.00 0.00 0.00 0.00 46.02 45.80 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 1.12 0.74 3.51 -0.02 0.00 -0.45 -2.93 105.19 107.17 1wa3 n GLY 35 Ca 0.20 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.79 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 4.74 -0.12 1.61 1.01 -0.48 -4.94 120.40 120.22 1wa3 s VAL 36 Ca 0.00 0.09 0.17 0.00 0.00 0.00 0.00 61.98 62.24 1wa3 s VAL 36 Cb 0.00 -4.29 -0.13 0.00 0.00 0.00 0.00 36.38 31.96 1wa3 s VAL 36 CO 0.00 -0.73 0.84 0.45 0.00 0.00 0.00 175.10 175.66 1wa3 h HIS 37 N 8.98 0.00 -3.60 5.22 -0.00 -1.86 -3.25 115.15 120.64 1wa3 h HIS 37 Ca -0.26 0.00 -0.64 0.00 -0.00 0.00 0.00 60.37 59.48 1wa3 h HIS 37 Cb 1.09 0.00 -0.14 0.00 -0.00 0.00 0.00 27.41 28.36 1wa3 h HIS 37 CO 0.77 0.58 -0.01 -0.51 -0.00 0.00 0.00 177.93 178.76 1wa3 s LEU 38 N -5.81 4.25 -0.13 2.43 1.43 -1.26 0.06 118.68 119.65 1wa3 s LEU 38 Ca -0.03 0.15 -0.02 0.00 -1.03 0.00 0.00 54.13 53.20 1wa3 s LEU 38 Cb 0.09 -2.64 0.04 0.00 0.03 0.00 0.00 46.19 43.71 1wa3 s LEU 38 CO 0.81 -0.45 -0.01 -0.63 0.23 0.00 0.00 176.35 176.31 1wa3 s ILE 39 N 2.43 0.63 -0.35 -0.59 1.01 -0.39 -1.15 121.20 122.79 1wa3 s ILE 39 Ca 0.20 -0.27 -0.13 0.00 0.00 0.00 0.00 60.65 60.46 1wa3 s ILE 39 Cb -0.15 -0.88 -0.01 0.00 0.01 0.00 0.00 42.46 41.43 1wa3 s ILE 39 CO 0.12 0.10 0.23 -0.70 0.00 0.00 0.00 174.94 174.70 1wa3 s GLU 40 N 1.85 3.37 -0.45 2.79 2.12 -0.20 -0.78 118.70 127.40 1wa3 s GLU 40 Ca 0.02 -0.73 -0.23 0.00 0.36 0.00 0.00 54.97 54.39 1wa3 s GLU 40 Cb -0.14 -3.79 0.03 0.00 0.26 0.00 0.00 34.13 30.48 1wa3 s GLU 40 CO -0.07 -0.49 0.81 0.42 -0.54 0.00 0.00 175.26 175.39 1wa3 s ILE 41 N 1.69 4.62 0.45 -3.70 -1.09 0.26 -0.32 121.20 123.11 1wa3 s ILE 41 Ca 0.06 0.49 -0.21 0.00 -2.23 0.00 0.00 60.65 58.75 1wa3 s ILE 41 Cb -0.18 -4.34 -0.10 0.00 -1.58 0.00 0.00 42.46 36.26 1wa3 s ILE 41 CO 0.10 -0.74 0.98 0.42 -1.23 0.00 0.00 174.94 174.47 1wa3 s THR 42 N 3.37 4.18 -2.00 2.92 -4.23 -0.63 -1.04 115.64 118.21 1wa3 s THR 42 Ca 0.31 1.36 0.04 0.00 -1.18 0.00 0.00 61.69 62.21 1wa3 s THR 42 Cb -0.12 -3.55 0.11 0.00 1.34 0.00 0.00 72.50 70.28 1wa3 s THR 42 CO 0.23 -0.29 0.97 0.49 -0.54 0.00 0.00 174.62 175.48 1wa3 n PHE 43 N -0.76 0.00 0.88 3.99 3.01 -0.02 -1.47 117.46 123.09 1wa3 n PHE 43 Ca 0.08 0.00 0.13 0.00 1.01 0.00 0.00 57.45 58.67 1wa3 n PHE 43 Cb 0.53 0.00 0.40 0.00 -0.01 0.00 0.00 39.48 40.41 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 -0.57 0.14 -2.29 4.37 -2.24 -1.26 -4.77 114.28 107.66 1wa3 n THR 44 Ca 0.03 -0.08 -0.42 0.00 -2.27 0.00 0.00 64.05 61.31 1wa3 n THR 44 Cb 0.01 -0.22 -0.03 0.00 -2.10 0.00 0.00 70.33 68.00 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 -3.04 3.73 0.20 2.28 1.01 -0.54 -4.80 120.40 119.24 1wa3 s VAL 45 Ca 0.11 1.20 -0.32 0.00 0.00 0.00 0.00 61.98 62.97 1wa3 s VAL 45 Cb 0.17 -3.77 -0.14 0.00 0.00 0.00 0.00 36.38 32.64 1wa3 s VAL 45 CO 0.62 0.06 1.38 -2.65 0.00 0.00 0.00 175.10 174.51 1wa3 n PRO 46 N 4.48 1.82 -3.96 2.72 -0.02 -1.26 -2.22 135.00 136.57 1wa3 n PRO 46 Ca 0.11 0.65 -0.28 0.00 -2.02 0.00 0.00 63.50 61.96 1wa3 n PRO 46 Cb 0.44 -2.29 0.00 0.00 -0.02 0.00 0.00 33.50 31.63 1wa3 n PRO 46 CO 0.00 0.00 0.00 -0.25 1.98 0.00 0.00 175.50 177.23 1wa3 n ASP 47 N 2.36 -2.38 -0.25 2.55 8.00 -1.26 -4.29 116.55 121.27 1wa3 n ASP 47 Ca 0.14 -0.91 0.12 0.00 0.71 0.00 0.00 54.79 54.84 1wa3 n ASP 47 Cb 0.29 -3.39 0.39 0.00 -0.02 0.00 0.00 41.12 38.38 1wa3 n ASP 47 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1wa3 h ALA 48 N 0.90 1.85 -0.39 2.24 0.00 -1.74 0.17 119.26 122.28 1wa3 h ALA 48 Ca -0.60 0.01 -0.06 0.00 0.00 0.00 0.00 54.91 54.26 1wa3 h ALA 48 Cb 1.37 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 19.02 1wa3 h ALA 48 CO 0.66 -0.07 -0.01 0.38 0.00 0.00 0.00 179.25 180.21 1wa3 h ASP 49 N 0.68 0.60 -0.70 0.00 2.03 -1.88 -1.37 116.42 115.78 1wa3 h ASP 49 Ca 0.43 -0.13 -0.07 0.00 -0.73 0.00 0.00 57.03 56.53 1wa3 h ASP 49 Cb 0.69 -0.16 -0.03 0.00 -0.83 0.00 0.00 39.33 39.00 1wa3 h ASP 49 CO -0.19 0.68 0.18 0.74 -1.03 0.00 0.00 179.24 179.62 1wa3 h THR 50 N 0.59 1.26 0.09 1.15 2.02 -1.34 -1.80 112.91 114.89 1wa3 h THR 50 Ca 0.12 -0.96 0.01 0.00 0.77 0.00 0.00 66.41 66.35 1wa3 h THR 50 Cb 0.40 0.55 -0.02 0.00 -1.74 0.00 0.00 68.15 67.34 1wa3 h THR 50 CO 0.02 0.37 -0.13 0.58 0.37 0.00 0.00 175.52 176.72 1wa3 h VAL 51 N 1.04 0.70 -0.36 3.16 2.07 -0.76 0.05 116.25 122.16 1wa3 h VAL 51 Ca 0.22 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.80 1wa3 h VAL 51 Cb 0.36 0.70 -0.06 0.00 -1.52 0.00 0.00 31.29 30.78 1wa3 h VAL 51 CO 0.00 0.00 -0.00 0.40 0.02 0.00 0.00 177.57 177.99 1wa3 h ILE 52 N -0.26 0.73 -0.60 4.57 2.04 -1.13 -1.30 117.51 121.55 1wa3 h ILE 52 Ca 0.02 -0.03 0.04 0.00 1.00 0.00 0.00 64.86 65.88 1wa3 h ILE 52 Cb 0.27 0.63 -0.04 0.00 -0.74 0.00 0.00 36.82 36.94 1wa3 h ILE 52 CO -0.06 0.02 0.34 0.50 0.00 0.00 0.00 178.15 178.95 1wa3 h LYS 53 N 0.09 0.64 0.00 2.37 3.64 -1.07 -2.51 116.57 119.74 1wa3 h LYS 53 Ca 0.17 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.51 1wa3 h LYS 53 Cb 0.24 -0.14 0.00 0.00 -0.41 0.00 0.00 32.23 31.92 1wa3 h LYS 53 CO -0.29 0.42 0.00 0.39 -2.27 0.00 0.00 179.45 177.70 1wa3 n GLU 54 N -4.79 0.30 -0.33 1.90 1.02 -0.02 -2.56 120.64 116.16 1wa3 n GLU 54 Ca 0.06 0.06 0.11 0.00 -0.02 0.00 0.00 57.16 57.37 1wa3 n GLU 54 Cb 0.12 -1.50 0.30 0.00 -0.02 0.00 0.00 31.44 30.34 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 -1.32 3.60 -0.21 -4.62 4.77 -0.55 -4.41 117.00 114.25 1wa3 n LEU 55 Ca 0.11 -1.79 0.20 0.00 -0.03 0.00 0.00 56.01 54.50 1wa3 n LEU 55 Cb 0.21 -0.44 0.55 0.00 -2.33 0.00 0.00 43.42 41.41 1wa3 n LEU 55 CO 0.19 0.89 1.23 0.77 -1.33 0.00 0.00 177.39 179.14 1wa3 h SER 56 N 3.97 0.32 -0.33 -1.43 4.64 -1.54 0.77 113.55 119.95 1wa3 h SER 56 Ca 0.00 0.03 -0.01 0.00 -0.47 0.00 0.00 61.79 61.34 1wa3 h SER 56 Cb 0.91 -0.03 -0.02 0.00 -0.31 0.00 0.00 62.40 62.95 1wa3 h SER 56 CO 0.00 0.13 0.19 2.19 -0.87 0.00 0.00 176.83 178.47 1wa3 h PHE 57 N 0.32 0.48 -0.37 4.77 -5.15 -1.87 -2.24 116.94 112.88 1wa3 h PHE 57 Ca 0.45 -0.00 -0.15 0.00 -0.20 0.00 0.00 57.97 58.06 1wa3 h PHE 57 Cb 1.23 -0.16 -0.01 0.00 0.22 0.00 0.00 35.95 37.23 1wa3 h PHE 57 CO -0.00 0.34 -0.36 -0.07 -2.00 0.00 0.00 178.31 176.23 1wa3 h LEU 58 N 0.50 0.92 -0.79 2.10 3.38 -1.18 -2.89 115.31 117.34 1wa3 h LEU 58 Ca 0.13 -0.40 0.10 0.00 0.09 0.00 0.00 57.88 57.80 1wa3 h LEU 58 Cb 0.03 -0.26 -0.07 0.00 0.09 0.00 0.00 40.66 40.45 1wa3 h LEU 58 CO -0.02 1.17 0.43 0.11 0.09 0.00 0.00 178.44 180.23 1wa3 h LYS 59 N 0.72 0.69 -0.11 1.13 1.57 -1.25 -1.51 116.57 117.82 1wa3 h LYS 59 Ca 0.07 -0.04 0.03 0.00 -1.87 0.00 0.00 60.65 58.84 1wa3 h LYS 59 Cb 0.93 -0.16 -0.00 0.00 0.08 0.00 0.00 32.23 33.08 1wa3 h LYS 59 CO 0.09 0.46 0.10 0.93 -0.57 0.00 0.00 179.45 180.46 1wa3 h GLU 60 N 0.72 0.00 -0.01 3.15 5.08 -1.26 -0.16 114.58 122.09 1wa3 h GLU 60 Ca 0.39 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.75 1wa3 h GLU 60 Cb 0.40 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.65 1wa3 h GLU 60 CO -0.27 0.00 -0.25 1.63 -1.00 0.00 0.00 179.01 179.12 1wa3 n LYS 61 N -4.02 0.98 0.00 2.33 5.02 -0.65 -4.92 118.16 116.90 1wa3 n LYS 61 Ca -0.00 -0.61 0.00 0.00 -2.02 0.00 0.00 58.31 55.68 1wa3 n LYS 61 Cb 0.21 -1.49 0.00 0.00 -0.02 0.00 0.00 35.03 33.74 1wa3 n LYS 61 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1wa3 n GLY 62 N 1.33 1.57 3.77 0.72 0.00 -0.07 -5.11 105.19 107.39 1wa3 n GLY 62 Ca 0.13 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.79 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 -1.89 2.62 -0.28 4.61 0.00 -0.72 -4.95 121.76 121.14 1wa3 s ALA 63 Ca 0.00 0.85 0.03 0.00 0.00 0.00 0.00 51.96 52.84 1wa3 s ALA 63 Cb 0.00 -3.38 0.07 0.00 0.00 0.00 0.00 23.12 19.81 1wa3 s ALA 63 CO 0.00 -0.94 -0.06 0.42 0.00 0.00 0.00 175.76 175.18 1wa3 s ILE 64 N -1.78 2.28 -0.22 0.00 1.01 0.11 -4.20 121.20 118.40 1wa3 s ILE 64 Ca 0.73 -1.76 -0.06 0.00 0.00 0.00 0.00 60.65 59.56 1wa3 s ILE 64 Cb -0.25 -2.41 -0.03 0.00 0.01 0.00 0.00 42.46 39.78 1wa3 s ILE 64 CO 0.30 -0.16 0.04 -0.63 0.00 0.00 0.00 174.94 174.49 1wa3 s ILE 65 N 1.08 4.21 0.00 2.92 -1.09 -1.26 -1.26 121.20 125.80 1wa3 s ILE 65 Ca -0.05 -0.22 0.00 0.00 -2.23 0.00 0.00 60.65 58.16 1wa3 s ILE 65 Cb -0.20 -2.93 0.00 0.00 -1.58 0.00 0.00 42.46 37.75 1wa3 s ILE 65 CO -0.05 0.39 0.00 0.61 -1.23 0.00 0.00 174.94 174.66 1wa3 n GLY 66 N 4.47 4.33 3.14 6.18 0.00 0.04 0.02 105.19 123.37 1wa3 n GLY 66 Ca -0.17 -1.96 -0.23 0.00 0.00 0.00 0.00 46.02 43.66 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 -2.00 1.31 0.44 4.61 0.00 -0.64 -0.57 121.76 124.91 1wa3 s ALA 67 Ca 0.00 -0.70 0.03 0.00 0.00 0.00 0.00 51.96 51.29 1wa3 s ALA 67 Cb 0.00 -0.32 -0.03 0.00 0.00 0.00 0.00 23.12 22.77 1wa3 s ALA 67 CO 0.00 0.31 0.06 0.20 0.00 0.00 0.00 175.76 176.34 1wa3 s GLY 68 N -0.46 2.70 -1.40 0.00 0.00 -0.21 -0.85 107.32 107.11 1wa3 s GLY 68 Ca 0.06 -1.09 -0.11 0.00 0.00 0.00 0.00 44.72 43.57 1wa3 s GLY 68 CO -0.00 -1.99 0.61 2.41 0.00 0.00 0.00 173.10 174.13 1wa3 n THR 69 N -1.03 -1.17 -2.72 0.90 -1.04 -1.10 -0.84 114.28 107.28 1wa3 n THR 69 Ca -0.10 0.00 -0.43 0.00 -2.04 0.00 0.00 64.05 61.48 1wa3 n THR 69 Cb 0.66 -1.98 -0.03 0.00 -1.82 0.00 0.00 70.33 67.16 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 -3.04 4.56 -0.22 12.58 1.01 -1.09 -4.36 120.40 129.83 1wa3 s VAL 70 Ca 0.49 1.50 0.02 0.00 0.00 0.00 0.00 61.98 64.00 1wa3 s VAL 70 Cb -0.26 -4.37 0.05 0.00 0.00 0.00 0.00 36.38 31.80 1wa3 s VAL 70 CO 0.61 -0.48 0.89 0.35 0.00 0.00 0.00 175.10 176.46 1wa3 n THR 71 N 5.89 0.66 -3.79 3.92 -2.24 -1.26 -4.58 114.28 112.87 1wa3 n THR 71 Ca 0.10 -0.83 -0.12 0.00 -2.27 0.00 0.00 64.05 60.93 1wa3 n THR 71 Cb 0.48 0.69 -0.08 0.00 -2.10 0.00 0.00 70.33 69.31 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 -0.72 -0.09 0.34 3.42 1.04 -1.26 -5.03 113.70 111.40 1wa3 s SER 72 Ca 0.04 -0.15 0.04 0.00 0.48 0.00 0.00 55.95 56.36 1wa3 s SER 72 Cb 0.02 0.31 0.63 0.00 0.10 0.00 0.00 66.02 67.08 1wa3 s SER 72 CO 0.03 -0.52 1.91 0.58 0.98 0.00 0.00 173.24 176.22 1wa3 h VAL 73 N 3.61 1.18 -0.57 5.02 2.07 -1.96 -1.86 116.25 123.74 1wa3 h VAL 73 Ca -0.31 -0.67 0.05 0.00 0.82 0.00 0.00 66.70 66.60 1wa3 h VAL 73 Cb 1.19 0.81 -0.05 0.00 -1.52 0.00 0.00 31.29 31.72 1wa3 h VAL 73 CO 0.44 0.24 0.29 -0.08 0.02 0.00 0.00 177.57 178.48 1wa3 h GLU 74 N 0.56 0.54 -0.60 1.57 4.22 -1.99 0.14 114.58 119.01 1wa3 h GLU 74 Ca 0.13 -0.03 -0.04 0.00 0.08 0.00 0.00 59.36 59.50 1wa3 h GLU 74 Cb 0.24 -0.12 -0.03 0.00 0.50 0.00 0.00 28.75 29.34 1wa3 h GLU 74 CO -0.00 0.36 0.24 1.96 -2.18 0.00 0.00 179.01 179.38 1wa3 h GLN 75 N 0.56 0.90 -0.82 1.92 4.20 -1.91 -2.03 115.11 117.92 1wa3 h GLN 75 Ca 0.25 -0.16 0.08 0.00 0.06 0.00 0.00 58.65 58.88 1wa3 h GLN 75 Cb 0.17 -0.15 -0.07 0.00 0.30 0.00 0.00 27.48 27.74 1wa3 h GLN 75 CO -0.18 0.77 0.48 0.00 -0.67 0.00 0.00 178.83 179.23 1wa3 h ARG 77 N 0.84 0.65 -0.59 0.00 2.43 -0.51 -0.32 114.38 116.88 1wa3 h ARG 77 Ca 0.38 -0.23 -0.01 0.00 -0.81 0.00 0.00 59.98 59.32 1wa3 h ARG 77 Cb 0.27 -0.05 -0.03 0.00 -0.42 0.00 0.00 29.97 29.75 1wa3 h ARG 77 CO -0.21 0.78 0.35 0.87 -1.51 0.00 0.00 179.97 180.25 1wa3 h LYS 78 N 0.44 0.80 0.09 0.20 1.57 -0.79 -0.68 116.57 118.21 1wa3 h LYS 78 Ca 0.09 -0.08 0.02 0.00 -1.87 0.00 0.00 60.65 58.81 1wa3 h LYS 78 Cb 0.52 -0.17 -0.03 0.00 0.08 0.00 0.00 32.23 32.63 1wa3 h LYS 78 CO 0.03 0.59 -0.22 0.00 -0.57 0.00 0.00 179.45 179.27 1wa3 h ALA 79 N 1.17 -0.36 -0.47 3.86 0.00 -0.55 -1.49 119.26 121.42 1wa3 h ALA 79 Ca 0.21 -0.03 -0.05 0.00 0.00 0.00 0.00 54.91 55.05 1wa3 h ALA 79 Cb -0.00 0.36 -0.02 0.00 0.00 0.00 0.00 17.79 18.13 1wa3 h ALA 79 CO -0.04 -0.75 0.12 0.28 0.00 0.00 0.00 179.25 178.86 1wa3 h VAL 80 N -0.40 1.24 -0.07 0.00 2.07 -0.88 -1.10 116.25 117.10 1wa3 h VAL 80 Ca 0.03 -0.83 -0.03 0.00 0.82 0.00 0.00 66.70 66.69 1wa3 h VAL 80 Cb 0.44 0.87 -0.01 0.00 -1.52 0.00 0.00 31.29 31.07 1wa3 h VAL 80 CO -0.14 0.30 -0.10 -0.33 0.02 0.00 0.00 177.57 177.32 1wa3 h GLU 81 N 0.64 0.11 0.00 1.57 5.08 -1.04 -2.26 114.58 118.68 1wa3 h GLU 81 Ca 0.15 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.49 1wa3 h GLU 81 Cb 0.33 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.56 1wa3 h GLU 81 CO 0.00 0.22 -0.19 -1.13 -1.00 0.00 0.00 179.01 176.91 1wa3 n SER 82 N -4.36 0.19 0.00 1.42 3.41 -0.57 -4.92 113.62 108.80 1wa3 n SER 82 Ca -0.02 0.22 0.00 0.00 -0.26 0.00 0.00 58.87 58.82 1wa3 n SER 82 Cb 0.21 -0.22 0.00 0.00 -0.26 0.00 0.00 64.21 63.94 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 1.50 1.47 3.73 5.00 0.00 -0.85 -3.42 105.19 112.62 1wa3 n GLY 83 Ca 0.06 0.00 -0.42 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 -0.07 2.39 0.91 4.61 0.00 -0.45 -4.89 120.51 123.00 1wa3 n ALA 84 Ca 0.00 0.39 0.11 0.00 0.00 0.00 0.00 53.44 53.93 1wa3 n ALA 84 Cb 0.00 -2.45 0.03 0.00 0.00 0.00 0.00 19.45 17.03 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 2.54 0.06 -3.50 0.00 1.02 0.10 -4.71 120.64 116.16 1wa3 n GLU 85 Ca 0.11 -0.01 -0.11 0.00 -0.02 0.00 0.00 57.16 57.13 1wa3 n GLU 85 Cb 0.35 -1.52 -0.02 0.00 -0.02 0.00 0.00 31.44 30.23 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 -3.04 -0.45 -0.05 -0.32 -0.12 -1.26 -4.47 117.98 108.27 1wa3 s PHE 86 Ca 0.08 0.20 0.03 0.00 -0.05 0.00 0.00 56.93 57.19 1wa3 s PHE 86 Cb 0.16 0.53 0.01 0.00 -0.63 0.00 0.00 43.02 43.09 1wa3 s PHE 86 CO 0.80 -0.87 -0.12 0.42 -0.05 0.00 0.00 175.22 175.41 1wa3 s ILE 87 N -3.78 1.03 0.02 -4.49 -1.09 -0.12 -1.61 121.20 111.16 1wa3 s ILE 87 Ca 0.02 -0.46 0.06 0.00 -2.23 0.00 0.00 60.65 58.04 1wa3 s ILE 87 Cb -0.01 -0.93 -0.02 0.00 -1.58 0.00 0.00 42.46 39.92 1wa3 s ILE 87 CO -0.11 0.32 -0.17 -0.69 -1.23 0.00 0.00 174.94 173.06 1wa3 s VAL 88 N 0.41 1.37 0.14 2.92 1.01 -0.03 -0.37 120.40 125.85 1wa3 s VAL 88 Ca -0.09 -0.96 0.04 0.00 0.00 0.00 0.00 61.98 60.97 1wa3 s VAL 88 Cb -0.13 -1.19 -0.04 0.00 0.00 0.00 0.00 36.38 35.02 1wa3 s VAL 88 CO 0.02 0.21 -0.09 -0.94 0.00 0.00 0.00 175.10 174.29 1wa3 s SER 89 N -0.88 1.69 0.16 3.32 1.04 -1.07 -2.68 113.70 115.28 1wa3 s SER 89 Ca 0.05 -1.02 0.26 0.00 0.48 0.00 0.00 55.95 55.73 1wa3 s SER 89 Cb -0.08 0.01 0.92 0.00 0.10 0.00 0.00 66.02 66.97 1wa3 s SER 89 CO 0.01 -0.36 1.80 -0.81 0.98 0.00 0.00 173.24 174.86 1wa3 n PRO 90 N -0.18 0.19 -4.49 4.02 -0.04 -1.26 -2.48 135.00 130.76 1wa3 n PRO 90 Ca -0.10 0.18 -0.25 0.00 -0.04 0.00 0.00 63.50 63.29 1wa3 n PRO 90 Cb 0.61 -1.73 -0.08 0.00 -0.04 0.00 0.00 33.50 32.26 1wa3 n PRO 90 CO 0.00 0.00 0.00 -3.38 -0.04 0.00 0.00 175.50 172.08 1wa3 s HIS 91 N -3.09 1.78 -0.19 0.54 -3.43 -1.24 -4.31 115.29 105.34 1wa3 s HIS 91 Ca 0.11 -1.31 -0.14 0.00 -0.80 0.00 0.00 55.06 52.92 1wa3 s HIS 91 Cb 0.14 -1.11 -0.04 0.00 -1.43 0.00 0.00 32.58 30.13 1wa3 s HIS 91 CO 0.56 -0.34 0.31 -1.17 -2.00 0.00 0.00 174.74 172.10 1wa3 s LEU 92 N -3.57 4.18 -0.22 5.38 2.96 -0.68 -1.53 118.68 125.20 1wa3 s LEU 92 Ca 0.26 0.44 -0.02 0.00 -0.22 0.00 0.00 54.13 54.59 1wa3 s LEU 92 Cb 0.03 -2.38 0.06 0.00 0.50 0.00 0.00 46.19 44.40 1wa3 s LEU 92 CO 0.16 0.02 0.01 -0.62 -1.32 0.00 0.00 176.35 174.59 1wa3 s ASP 93 N 0.82 3.29 0.29 3.68 3.68 -1.26 -5.02 116.67 122.16 1wa3 s ASP 93 Ca 0.16 -0.99 -0.01 0.00 2.13 0.00 0.00 52.55 53.84 1wa3 s ASP 93 Cb -0.14 -0.80 0.43 0.00 -1.45 0.00 0.00 42.92 40.95 1wa3 s ASP 93 CO 0.06 -0.29 1.86 -0.08 0.13 0.00 0.00 175.17 176.84 1wa3 h GLU 94 N 8.14 0.86 -0.53 4.34 4.81 -1.99 -1.29 114.58 128.92 1wa3 h GLU 94 Ca -0.16 -0.15 -0.01 0.00 -0.13 0.00 0.00 59.36 58.90 1wa3 h GLU 94 Cb 1.10 -0.14 -0.02 0.00 0.63 0.00 0.00 28.75 30.31 1wa3 h GLU 94 CO 0.37 0.73 0.28 0.93 -0.73 0.00 0.00 179.01 180.59 1wa3 h GLU 95 N 0.84 0.75 -0.38 1.92 3.07 -1.99 -0.50 114.58 118.29 1wa3 h GLU 95 Ca 0.19 -0.10 -0.08 0.00 -0.50 0.00 0.00 59.36 58.88 1wa3 h GLU 95 Cb 0.21 -0.14 -0.01 0.00 -0.84 0.00 0.00 28.75 27.97 1wa3 h GLU 95 CO -0.01 0.60 -0.08 0.82 -1.40 0.00 0.00 179.01 178.93 1wa3 h ILE 96 N 0.71 1.27 -0.59 3.13 2.04 -1.89 -1.50 117.51 120.68 1wa3 h ILE 96 Ca 0.19 -1.15 0.12 0.00 1.00 0.00 0.00 64.86 65.01 1wa3 h ILE 96 Cb 0.07 1.24 -0.09 0.00 -0.74 0.00 0.00 36.82 37.31 1wa3 h ILE 96 CO -0.03 0.38 0.07 -1.28 0.00 0.00 0.00 178.15 177.29 1wa3 h SER 97 N 0.53 -0.12 -0.60 1.72 0.87 -1.05 0.30 113.55 115.19 1wa3 h SER 97 Ca 0.10 0.13 -0.10 0.00 -1.23 0.00 0.00 61.79 60.69 1wa3 h SER 97 Cb 0.59 0.20 -0.02 0.00 -0.44 0.00 0.00 62.40 62.73 1wa3 h SER 97 CO 0.04 -0.05 -0.01 1.56 -0.53 0.00 0.00 176.83 177.83 1wa3 h GLN 98 N 0.19 1.07 0.17 2.24 4.20 -0.91 -1.56 115.11 120.51 1wa3 h GLN 98 Ca 0.31 -0.35 0.00 0.00 0.06 0.00 0.00 58.65 58.67 1wa3 h GLN 98 Cb 0.48 -0.09 -0.01 0.00 0.30 0.00 0.00 27.48 28.16 1wa3 h GLN 98 CO -0.45 1.05 -0.14 0.35 -0.67 0.00 0.00 178.83 178.98 1wa3 h PHE 99 N 0.97 -0.35 -0.66 2.96 3.57 -0.79 -1.81 116.94 120.83 1wa3 h PHE 99 Ca 0.17 -0.00 0.03 0.00 3.53 0.00 0.00 57.97 61.70 1wa3 h PHE 99 Cb 0.58 0.13 -0.04 0.00 2.79 0.00 0.00 35.95 39.42 1wa3 h PHE 99 CO 0.04 -0.21 0.44 0.00 -2.23 0.00 0.00 178.31 176.34 1wa3 h LYS 101 N 0.80 0.46 -1.00 0.00 1.57 -1.06 0.79 116.57 118.14 1wa3 h LYS 101 Ca 0.26 -0.13 0.15 0.00 -1.87 0.00 0.00 60.65 59.07 1wa3 h LYS 101 Cb 0.05 -0.05 -0.09 0.00 0.08 0.00 0.00 32.23 32.21 1wa3 h LYS 101 CO -0.07 0.58 0.62 1.49 -0.57 0.00 0.00 179.45 181.50 1wa3 h GLU 102 N 0.27 0.84 0.00 3.15 4.81 -0.83 -1.55 114.58 121.27 1wa3 h GLU 102 Ca 0.08 -0.05 0.00 0.00 -0.13 0.00 0.00 59.36 59.26 1wa3 h GLU 102 Cb 0.35 -0.19 0.00 0.00 0.63 0.00 0.00 28.75 29.54 1wa3 h GLU 102 CO 0.01 0.56 -0.22 1.63 -0.73 0.00 0.00 179.01 180.26 1wa3 n LYS 103 N -4.68 0.03 -2.55 1.92 4.76 -0.64 -4.96 118.16 112.04 1wa3 n LYS 103 Ca 0.21 0.02 -0.14 0.00 -2.87 0.00 0.00 58.31 55.52 1wa3 n LYS 103 Cb 0.46 -1.53 0.01 0.00 -1.84 0.00 0.00 35.03 32.14 1wa3 n LYS 103 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 1wa3 n GLY 104 N 1.48 -0.15 3.61 0.72 0.00 0.12 -5.02 105.19 105.96 1wa3 n GLY 104 Ca 0.06 -0.23 -0.34 0.00 0.00 0.00 0.00 46.02 45.51 1wa3 n GLY 104 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1wa3 s VAL 105 N -2.85 4.27 0.13 1.61 1.01 -0.34 -5.03 120.40 119.21 1wa3 s VAL 105 Ca 0.12 -0.24 -0.31 0.00 0.00 0.00 0.00 61.98 61.54 1wa3 s VAL 105 Cb -0.05 -2.84 -0.10 0.00 0.00 0.00 0.00 36.38 33.38 1wa3 s VAL 105 CO 0.14 0.54 1.74 0.12 0.00 0.00 0.00 175.10 177.64 1wa3 s PHE 106 N -0.24 2.48 -0.11 5.22 5.36 -1.26 -4.48 117.98 124.95 1wa3 s PHE 106 Ca 0.06 0.21 0.04 0.00 -0.96 0.00 0.00 56.93 56.27 1wa3 s PHE 106 Cb -0.12 -4.09 0.00 0.00 -0.34 0.00 0.00 43.02 38.46 1wa3 s PHE 106 CO 0.02 -4.35 -0.23 -0.47 -1.46 0.00 0.00 175.22 168.73 1wa3 s TYR 107 N 2.19 2.59 -0.38 10.12 5.04 -1.26 -0.95 117.35 134.71 1wa3 s TYR 107 Ca 0.77 -1.05 0.00 0.00 -2.44 0.00 0.00 57.07 54.35 1wa3 s TYR 107 Cb -0.45 -1.73 0.10 0.00 0.35 0.00 0.00 41.96 40.23 1wa3 s TYR 107 CO 0.34 -0.43 0.13 1.41 -1.34 0.00 0.00 175.55 175.66 1wa3 s MET 108 N 0.40 1.78 0.66 4.97 -2.45 0.49 -4.98 119.30 120.16 1wa3 s MET 108 Ca -0.17 -1.84 -0.13 0.00 -1.25 0.00 0.00 55.69 52.31 1wa3 s MET 108 Cb -0.18 -3.41 -0.01 0.00 1.25 0.00 0.00 34.83 32.49 1wa3 s MET 108 CO 0.08 -1.00 1.06 -1.25 1.05 0.00 0.00 175.02 174.95 1wa3 s PRO 109 N 1.03 3.09 -0.14 4.11 0.04 -1.26 -2.60 135.00 139.28 1wa3 s PRO 109 Ca 0.09 1.05 -0.06 0.00 0.04 0.00 0.00 61.00 62.12 1wa3 s PRO 109 Cb -0.21 -2.01 -0.04 0.00 0.04 0.00 0.00 34.50 32.28 1wa3 s PRO 109 CO -0.06 -0.99 0.09 0.20 0.04 0.00 0.00 177.00 176.28 1wa3 s GLY 110 N -3.41 2.01 0.12 0.56 0.00 -0.58 -1.14 107.32 104.89 1wa3 s GLY 110 Ca 0.60 -0.71 0.03 0.00 0.00 0.00 0.00 44.72 44.64 1wa3 s GLY 110 CO 0.48 -0.26 -0.09 -1.34 0.00 0.00 0.00 173.10 171.89 1wa3 s VAL 111 N -0.50 0.95 0.00 1.40 -7.23 -0.35 -1.69 120.40 112.97 1wa3 s VAL 111 Ca 0.11 -1.92 0.00 0.00 -1.81 0.00 0.00 61.98 58.36 1wa3 s VAL 111 Cb -0.12 -1.68 0.00 0.00 0.56 0.00 0.00 36.38 35.14 1wa3 s VAL 111 CO 0.02 -0.75 0.01 0.80 -0.31 0.00 0.00 175.10 174.87 1wa3 n MET 112 N 0.03 1.90 -4.15 4.82 1.56 -1.26 -1.97 117.12 118.05 1wa3 n MET 112 Ca -0.12 -0.01 -0.11 0.00 -0.27 0.00 0.00 57.70 57.20 1wa3 n MET 112 Cb 0.60 -0.17 -0.10 0.00 2.15 0.00 0.00 33.22 35.70 1wa3 n MET 112 CO 0.00 0.00 0.00 0.95 -0.73 0.00 0.00 175.97 176.19 1wa3 s THR 113 N -0.27 0.63 0.36 1.12 -4.23 -1.26 -5.03 115.64 106.96 1wa3 s THR 113 Ca 0.00 -1.81 0.07 0.00 -1.18 0.00 0.00 61.69 58.77 1wa3 s THR 113 Cb 0.00 -1.52 0.30 0.00 1.34 0.00 0.00 72.50 72.62 1wa3 s THR 113 CO 0.00 -0.82 1.93 -0.65 -0.54 0.00 0.00 174.62 174.55 1wa3 h PRO 114 N 3.20 0.73 -0.34 3.99 0.11 -1.99 0.11 132.00 137.80 1wa3 h PRO 114 Ca -0.35 -0.04 -0.08 0.00 0.11 0.00 0.00 66.00 65.63 1wa3 h PRO 114 Cb 1.17 -0.16 -0.01 0.00 0.11 0.00 0.00 31.00 32.10 1wa3 h PRO 114 CO 0.61 0.48 -0.10 1.15 -0.21 0.00 0.00 178.00 179.93 1wa3 h THR 115 N 0.75 1.28 -0.96 -1.15 2.02 -1.99 -0.34 112.91 112.52 1wa3 h THR 115 Ca 0.35 -1.18 0.00 0.00 0.77 0.00 0.00 66.41 66.35 1wa3 h THR 115 Cb 0.38 1.34 -0.05 0.00 -1.74 0.00 0.00 68.15 68.09 1wa3 h THR 115 CO -0.13 0.38 0.60 -0.33 0.37 0.00 0.00 175.52 176.42 1wa3 h GLU 116 N 0.45 1.28 -0.15 6.66 5.08 -1.88 -1.77 114.58 124.24 1wa3 h GLU 116 Ca 0.08 -0.10 0.01 0.00 -1.00 0.00 0.00 59.36 58.35 1wa3 h GLU 116 Cb 0.61 -0.28 -0.01 0.00 0.50 0.00 0.00 28.75 29.58 1wa3 h GLU 116 CO 0.04 0.88 0.09 1.25 -1.00 0.00 0.00 179.01 180.26 1wa3 h LEU 117 N 1.31 0.14 -0.45 1.33 6.46 -0.75 -0.50 115.31 122.84 1wa3 h LEU 117 Ca 0.35 0.00 -0.11 0.00 -0.12 0.00 0.00 57.88 58.00 1wa3 h LEU 117 Cb -0.10 -0.03 -0.01 0.00 -0.73 0.00 0.00 40.66 39.79 1wa3 h LEU 117 CO -0.07 0.10 -0.14 0.58 -0.62 0.00 0.00 178.44 178.29 1wa3 h VAL 118 N 0.18 1.27 -0.59 1.05 2.07 -0.90 0.08 116.25 119.42 1wa3 h VAL 118 Ca 0.06 -1.27 0.07 0.00 0.82 0.00 0.00 66.70 66.38 1wa3 h VAL 118 Cb -0.00 1.15 -0.06 0.00 -1.52 0.00 0.00 31.29 30.86 1wa3 h VAL 118 CO -0.03 0.43 0.26 0.11 0.02 0.00 0.00 177.57 178.37 1wa3 h LYS 119 N 0.73 0.47 -0.55 1.57 1.57 -1.19 0.36 116.57 119.53 1wa3 h LYS 119 Ca 0.11 -0.03 -0.01 0.00 -1.87 0.00 0.00 60.65 58.85 1wa3 h LYS 119 Cb 0.69 -0.11 -0.03 0.00 0.08 0.00 0.00 32.23 32.87 1wa3 h LYS 119 CO 0.05 0.31 0.31 0.00 -0.57 0.00 0.00 179.45 179.55 1wa3 h ALA 120 N 1.36 0.70 -0.46 3.86 0.00 -0.66 -2.66 119.26 121.40 1wa3 h ALA 120 Ca 0.28 -0.09 -0.03 0.00 0.00 0.00 0.00 54.91 55.07 1wa3 h ALA 120 Cb 0.28 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 1wa3 h ALA 120 CO -0.24 0.21 0.14 0.52 0.00 0.00 0.00 179.25 179.88 1wa3 h MET 121 N 0.73 0.68 0.00 0.00 2.86 -0.57 -1.04 114.93 117.59 1wa3 h MET 121 Ca 0.19 -0.11 -0.02 0.00 -2.06 0.00 0.00 59.70 57.70 1wa3 h MET 121 Cb 0.03 -0.12 -0.00 0.00 0.06 0.00 0.00 31.60 31.57 1wa3 h MET 121 CO -0.03 0.60 -0.08 0.87 1.06 0.00 0.00 176.91 179.33 1wa3 h LYS 122 N 0.67 0.00 -0.13 1.72 1.57 -0.63 -1.13 116.57 118.64 1wa3 h LYS 122 Ca 0.16 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.94 1wa3 h LYS 122 Cb 0.20 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.51 1wa3 h LYS 122 CO -0.01 0.08 0.00 1.28 -0.57 0.00 0.00 179.45 180.23 1wa3 n LEU 123 N -3.24 1.11 0.00 2.94 4.77 -0.64 -4.91 117.00 117.03 1wa3 n LEU 123 Ca 0.00 -0.48 0.00 0.00 -0.03 0.00 0.00 56.01 55.50 1wa3 n LEU 123 Cb 0.33 -0.09 0.00 0.00 -2.33 0.00 0.00 43.42 41.33 1wa3 n LEU 123 CO 0.29 0.24 0.00 0.61 -1.33 0.00 0.00 177.39 177.20 1wa3 n GLY 124 N 0.98 0.66 3.71 -0.72 0.00 -0.43 -5.05 105.19 104.34 1wa3 n GLY 124 Ca 0.14 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.78 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 -2.08 3.47 0.00 1.61 3.76 -0.49 -4.92 115.29 116.64 1wa3 s HIS 125 Ca 0.00 0.82 0.00 0.00 -0.15 0.00 0.00 55.06 55.73 1wa3 s HIS 125 Cb 0.00 -2.56 0.00 0.00 1.11 0.00 0.00 32.58 31.13 1wa3 s HIS 125 CO 0.00 0.10 0.00 0.25 -0.85 0.00 0.00 174.74 174.24 1wa3 n THR 126 N 3.91 0.00 -3.68 1.30 -2.24 -1.26 -3.41 114.28 108.90 1wa3 n THR 126 Ca -0.07 -0.43 -0.39 0.00 -2.27 0.00 0.00 64.05 60.89 1wa3 n THR 126 Cb 0.51 0.98 -0.12 0.00 -2.10 0.00 0.00 70.33 69.61 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 -0.92 4.34 -0.02 2.28 1.01 -1.26 -0.56 121.20 126.07 1wa3 s ILE 127 Ca 0.00 -0.70 0.07 0.00 0.00 0.00 0.00 60.65 60.02 1wa3 s ILE 127 Cb 0.00 -3.31 -0.02 0.00 0.01 0.00 0.00 42.46 39.14 1wa3 s ILE 127 CO 0.00 -0.04 -0.22 -0.76 0.00 0.00 0.00 174.94 173.91 1wa3 s LEU 128 N 1.54 2.29 0.12 2.97 1.02 -0.06 -4.56 118.68 122.00 1wa3 s LEU 128 Ca 0.03 -0.40 -0.29 0.00 0.02 0.00 0.00 54.13 53.48 1wa3 s LEU 128 Cb -0.18 -1.41 -0.06 0.00 0.02 0.00 0.00 46.19 44.56 1wa3 s LEU 128 CO 0.05 0.32 0.94 -0.75 0.02 0.00 0.00 176.35 176.92 1wa3 s LYS 129 N -0.76 4.70 -0.37 1.70 2.20 -0.29 -0.06 119.74 126.87 1wa3 s LYS 129 Ca 0.11 1.42 -0.07 0.00 -0.36 0.00 0.00 55.97 57.06 1wa3 s LYS 129 Cb -0.10 -3.36 0.05 0.00 -1.51 0.00 0.00 37.83 32.91 1wa3 s LYS 129 CO 0.00 0.27 0.16 -1.17 -0.36 0.00 0.00 175.35 174.25 1wa3 s LEU 130 N -0.19 4.63 -0.02 5.43 2.96 -0.60 -1.21 118.68 129.66 1wa3 s LEU 130 Ca 0.45 -1.26 -0.01 0.00 -0.22 0.00 0.00 54.13 53.09 1wa3 s LEU 130 Cb -0.23 -1.92 0.03 0.00 0.50 0.00 0.00 46.19 44.57 1wa3 s LEU 130 CO 0.29 -0.40 0.05 0.12 -1.32 0.00 0.00 176.35 175.09 1wa3 s PHE 131 N 1.41 -0.01 -0.19 5.38 5.36 -0.83 -1.22 117.98 127.87 1wa3 s PHE 131 Ca 0.00 0.17 -0.25 0.00 -0.96 0.00 0.00 56.93 55.90 1wa3 s PHE 131 Cb -0.20 -0.16 -0.01 0.00 -0.34 0.00 0.00 43.02 42.30 1wa3 s PHE 131 CO 0.03 -0.09 0.83 -1.25 -1.46 0.00 0.00 175.22 173.28 1wa3 s PRO 132 N 0.87 4.26 0.23 10.12 0.04 -1.26 -4.36 135.00 144.90 1wa3 s PRO 132 Ca -0.07 0.99 -0.07 0.00 0.04 0.00 0.00 61.00 61.89 1wa3 s PRO 132 Cb -0.10 -3.59 0.20 0.00 0.04 0.00 0.00 34.50 31.05 1wa3 s PRO 132 CO -0.03 -0.38 1.86 0.78 0.04 0.00 0.00 177.00 179.27 1wa3 h GLY 133 N 8.57 1.32 0.66 0.56 0.00 -0.61 -2.60 103.07 110.96 1wa3 h GLY 133 Ca -0.27 -0.58 0.14 0.00 0.00 0.00 0.00 47.33 46.61 1wa3 h GLY 133 CO 0.85 0.56 0.52 -2.09 0.00 0.00 0.00 176.54 176.38 1wa3 h GLU 134 N 1.24 0.51 -0.06 4.80 4.81 -1.45 0.49 114.58 124.92 1wa3 h GLU 134 Ca 0.32 -0.03 -0.11 0.00 -0.13 0.00 0.00 59.36 59.41 1wa3 h GLU 134 Cb 0.00 -0.12 0.01 0.00 0.63 0.00 0.00 28.75 29.27 1wa3 h GLU 134 CO -0.05 0.34 -0.38 0.28 -0.73 0.00 0.00 179.01 178.47 1wa3 h VAL 135 N 0.53 1.43 0.00 0.32 2.07 -1.75 -3.33 116.25 115.53 1wa3 h VAL 135 Ca 0.39 -1.81 -0.21 0.00 0.82 0.00 0.00 66.70 65.89 1wa3 h VAL 135 Cb 0.76 2.40 -0.04 0.00 -1.52 0.00 0.00 31.29 32.89 1wa3 h VAL 135 CO -0.15 0.52 -1.39 -0.37 0.02 0.00 0.00 177.57 176.20 1wa3 h VAL 136 N -0.15 0.76 -0.84 2.57 -1.51 -1.40 -3.51 116.25 112.17 1wa3 h VAL 136 Ca -0.03 -2.38 0.09 0.00 -1.23 0.00 0.00 66.70 63.15 1wa3 h VAL 136 Cb 1.05 2.27 -0.04 0.00 -2.13 0.00 0.00 31.29 32.44 1wa3 h VAL 136 CO 0.08 0.43 -0.22 0.61 -1.23 0.00 0.00 177.57 177.24 1wa3 n GLY 137 N 1.43 -2.09 0.36 5.19 0.00 0.17 -3.47 105.19 106.78 1wa3 n GLY 137 Ca -0.10 -1.40 0.19 0.00 0.00 0.00 0.00 46.02 44.70 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 -0.35 0.00 -0.86 1.61 0.11 -1.91 -1.16 132.00 129.43 1wa3 h PRO 138 Ca -0.02 0.00 0.15 0.00 0.11 0.00 0.00 66.00 66.24 1wa3 h PRO 138 Cb 0.34 0.00 -0.07 0.00 0.11 0.00 0.00 31.00 31.38 1wa3 h PRO 138 CO 0.01 0.00 0.56 1.96 -0.21 0.00 0.00 178.00 180.32 1wa3 h GLN 139 N 0.00 0.60 -0.22 1.05 7.50 -1.98 -1.31 115.11 120.76 1wa3 h GLN 139 Ca 0.19 -0.04 -0.03 0.00 0.50 0.00 0.00 58.65 59.27 1wa3 h GLN 139 Cb 0.83 -0.14 -0.01 0.00 0.05 0.00 0.00 27.48 28.21 1wa3 h GLN 139 CO -0.00 0.40 0.02 0.35 -1.50 0.00 0.00 178.83 178.10 1wa3 h PHE 140 N 0.62 0.40 -0.30 2.96 3.57 -1.24 -1.13 116.94 121.82 1wa3 h PHE 140 Ca 0.43 -0.06 0.02 0.00 3.53 0.00 0.00 57.97 61.89 1wa3 h PHE 140 Cb 0.77 -0.11 -0.02 0.00 2.79 0.00 0.00 35.95 39.38 1wa3 h PHE 140 CO -0.00 0.52 0.15 0.28 -2.23 0.00 0.00 178.31 177.03 1wa3 h VAL 141 N 0.16 1.00 -0.94 1.41 2.07 -1.35 -1.79 116.25 116.80 1wa3 h VAL 141 Ca 0.06 -0.11 0.06 0.00 0.82 0.00 0.00 66.70 67.53 1wa3 h VAL 141 Cb 0.35 0.65 -0.06 0.00 -1.52 0.00 0.00 31.29 30.71 1wa3 h VAL 141 CO 0.01 0.06 0.60 0.11 0.02 0.00 0.00 177.57 178.37 1wa3 h LYS 142 N 0.32 1.08 0.00 1.57 1.57 -1.26 -2.58 116.57 117.27 1wa3 h LYS 142 Ca 0.12 -0.06 -0.04 0.00 -1.87 0.00 0.00 60.65 58.80 1wa3 h LYS 142 Cb 0.03 -0.24 -0.01 0.00 0.08 0.00 0.00 32.23 32.09 1wa3 h LYS 142 CO -0.08 0.71 -0.19 0.00 -0.57 0.00 0.00 179.45 179.33 1wa3 h ALA 143 N 1.42 1.66 0.00 3.86 0.00 -0.70 -2.85 119.26 122.66 1wa3 h ALA 143 Ca 0.40 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 55.14 1wa3 h ALA 143 Cb 0.13 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.89 1wa3 h ALA 143 CO -0.16 0.23 -0.02 0.52 0.00 0.00 0.00 179.25 179.82 1wa3 h MET 144 N 0.00 0.00 -0.35 0.00 2.86 -0.94 -3.34 114.93 113.17 1wa3 h MET 144 Ca -0.00 0.00 0.03 0.00 -2.06 0.00 0.00 59.70 57.67 1wa3 h MET 144 Cb 0.34 0.00 -0.03 0.00 0.06 0.00 0.00 31.60 31.96 1wa3 h MET 144 CO 0.02 0.00 0.15 0.87 1.06 0.00 0.00 176.91 179.01 1wa3 h LYS 145 N 0.00 0.31 0.37 1.72 6.56 -1.36 -0.17 116.57 123.99 1wa3 h LYS 145 Ca 0.00 -0.02 -0.02 0.00 -1.06 0.00 0.00 60.65 59.56 1wa3 h LYS 145 Cb 0.85 -0.07 -0.00 0.00 -0.57 0.00 0.00 32.23 32.44 1wa3 h LYS 145 CO 0.00 0.20 -0.24 0.78 -2.06 0.00 0.00 179.45 178.13 1wa3 h GLY 146 N 0.31 -0.83 2.00 3.86 0.00 -1.74 -2.94 103.07 103.73 1wa3 h GLY 146 Ca 0.15 0.35 -0.11 0.00 0.00 0.00 0.00 47.33 47.72 1wa3 h GLY 146 CO -0.13 -0.29 -0.51 -0.56 0.00 0.00 0.00 176.54 175.05 1wa3 h PRO 147 N -0.58 0.00 -2.15 4.80 0.13 -1.76 -3.37 132.00 129.06 1wa3 h PRO 147 Ca -0.05 0.00 -0.56 0.00 -0.87 0.00 0.00 66.00 64.52 1wa3 h PRO 147 Cb 0.47 0.00 -0.41 0.00 0.13 0.00 0.00 31.00 31.19 1wa3 h PRO 147 CO 0.04 0.51 -0.85 1.19 -0.23 0.00 0.00 178.00 178.67 1wa3 n PHE 148 N -3.72 2.30 0.31 1.56 3.01 -0.08 -4.94 117.46 115.90 1wa3 n PHE 148 Ca -0.01 -3.92 0.19 0.00 1.01 0.00 0.00 57.45 54.72 1wa3 n PHE 148 Cb 0.56 -0.47 0.96 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 3.40 0.00 -0.00 -1.08 0.13 -1.67 -2.49 132.00 130.28 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 0.71 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.84 1wa3 h PRO 149 CO 0.69 0.02 -0.21 0.27 -0.23 0.00 0.00 178.00 178.54 1wa3 n ASN 150 N -3.19 0.39 -4.83 1.44 6.94 -1.26 -4.89 115.26 109.86 1wa3 n ASN 150 Ca -0.02 -0.20 -0.37 0.00 -0.02 0.00 0.00 54.58 53.97 1wa3 n ASN 150 Cb 0.18 -0.07 -0.06 0.00 -2.36 0.00 0.00 39.78 37.46 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 -2.78 5.25 -0.00 3.53 1.01 -0.94 -4.89 120.40 121.58 1wa3 s VAL 151 Ca 0.19 0.57 0.08 0.00 0.00 0.00 0.00 61.98 62.82 1wa3 s VAL 151 Cb 0.19 -3.59 -0.02 0.00 0.00 0.00 0.00 36.38 32.96 1wa3 s VAL 151 CO 0.56 0.56 -0.26 -0.54 0.00 0.00 0.00 175.10 175.43 1wa3 s LYS 152 N -0.81 1.97 0.10 2.72 1.02 0.28 -4.99 119.74 120.03 1wa3 s LYS 152 Ca 0.19 -0.96 0.07 0.00 0.02 0.00 0.00 55.97 55.29 1wa3 s LYS 152 Cb -0.14 -1.97 -0.04 0.00 -0.52 0.00 0.00 37.83 35.15 1wa3 s LYS 152 CO 0.08 0.53 -0.11 -0.06 -0.92 0.00 0.00 175.35 174.88 1wa3 s PHE 153 N -0.66 2.72 -0.50 3.18 0.40 -1.26 -0.88 117.98 120.98 1wa3 s PHE 153 Ca 0.10 -0.17 0.04 0.00 -0.60 0.00 0.00 56.93 56.30 1wa3 s PHE 153 Cb -0.10 -1.43 0.13 0.00 0.51 0.00 0.00 43.02 42.14 1wa3 s PHE 153 CO -0.00 0.42 0.25 0.08 0.70 0.00 0.00 175.22 176.67 1wa3 s VAL 154 N -1.20 2.34 0.32 -0.44 1.01 0.92 -1.00 120.40 122.35 1wa3 s VAL 154 Ca 0.21 -3.15 -0.29 0.00 0.00 0.00 0.00 61.98 58.75 1wa3 s VAL 154 Cb -0.11 -2.63 -0.10 0.00 0.00 0.00 0.00 36.38 33.54 1wa3 s VAL 154 CO 0.13 -0.81 1.31 -2.16 0.00 0.00 0.00 175.10 173.57 1wa3 s PRO 155 N -0.14 4.36 -0.04 2.72 0.04 -1.24 -1.56 135.00 139.14 1wa3 s PRO 155 Ca 0.17 2.21 -0.06 0.00 0.04 0.00 0.00 61.00 63.36 1wa3 s PRO 155 Cb -0.26 -3.08 0.01 0.00 0.04 0.00 0.00 34.50 31.22 1wa3 s PRO 155 CO -0.00 -0.19 0.16 0.99 0.04 0.00 0.00 177.00 177.99 1wa3 s THR 156 N -1.04 0.03 0.00 1.26 2.01 -0.36 -1.23 115.64 116.31 1wa3 s THR 156 Ca 0.50 -0.24 0.00 0.00 0.31 0.00 0.00 61.69 62.26 1wa3 s THR 156 Cb -0.40 -0.30 0.00 0.00 0.01 0.00 0.00 72.50 71.81 1wa3 s THR 156 CO 0.52 -0.13 0.00 0.61 -0.69 0.00 0.00 174.62 174.93 1wa3 n GLY 157 N 2.47 1.19 2.15 4.40 0.00 -1.26 -0.42 105.19 113.71 1wa3 n GLY 157 Ca -0.16 -0.76 -0.04 0.00 0.00 0.00 0.00 46.02 45.06 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 0.44 0.72 3.72 -0.02 0.00 -1.26 -1.33 105.19 107.46 1wa3 n GLY 158 Ca 0.00 -0.75 -0.42 0.00 0.00 0.00 0.00 46.02 44.86 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 -2.14 4.19 0.32 1.61 1.01 -1.26 -4.83 120.40 119.31 1wa3 s VAL 159 Ca 0.00 1.64 0.01 0.00 0.00 0.00 0.00 61.98 63.63 1wa3 s VAL 159 Cb 0.00 -4.05 -0.00 0.00 0.00 0.00 0.00 36.38 32.33 1wa3 s VAL 159 CO 0.00 0.17 0.39 -0.46 0.00 0.00 0.00 175.10 175.20 1wa3 n ASN 160 N 3.54 -1.07 0.23 3.32 0.23 -1.26 -4.56 115.26 115.69 1wa3 n ASN 160 Ca 0.07 -2.89 0.06 0.00 -0.53 0.00 0.00 54.58 51.29 1wa3 n ASN 160 Cb 0.47 2.11 0.52 0.00 -2.08 0.00 0.00 39.78 40.80 1wa3 n ASN 160 CO 0.00 0.00 0.00 -0.07 -0.93 0.00 0.00 177.26 176.26 1wa3 h LEU 161 N 0.00 0.00 -0.50 -4.53 3.38 -1.95 -1.27 115.31 110.43 1wa3 h LEU 161 Ca -0.24 0.00 -0.16 0.00 0.09 0.00 0.00 57.88 57.57 1wa3 h LEU 161 Cb 1.12 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.86 1wa3 h LEU 161 CO 0.34 0.16 -0.75 0.44 0.09 0.00 0.00 178.44 178.72 1wa3 h ASP 162 N 0.00 0.06 -0.00 -0.43 3.32 -1.99 -3.35 116.42 114.03 1wa3 h ASP 162 Ca -0.00 -0.04 0.00 0.00 0.02 0.00 0.00 57.03 57.01 1wa3 h ASP 162 Cb 0.28 -0.02 0.00 0.00 0.22 0.00 0.00 39.33 39.81 1wa3 h ASP 162 CO 0.02 0.78 -0.30 -0.46 -1.72 0.00 0.00 179.24 177.56 1wa3 n ASN 163 N -3.68 0.87 -0.29 6.45 0.23 -1.03 -4.71 115.26 113.10 1wa3 n ASN 163 Ca -0.01 -0.93 0.01 0.00 -0.53 0.00 0.00 54.58 53.11 1wa3 n ASN 163 Cb 0.72 0.70 0.15 0.00 -2.08 0.00 0.00 39.78 39.26 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 0.62 0.98 0.00 3.53 3.04 -1.38 -2.41 116.25 120.64 1wa3 h VAL 164 Ca 0.00 -0.30 -0.09 0.00 -1.01 0.00 0.00 66.70 65.30 1wa3 h VAL 164 Cb 0.28 0.04 -0.01 0.00 -2.01 0.00 0.00 31.29 29.59 1wa3 h VAL 164 CO 0.00 0.16 -0.44 0.00 -1.01 0.00 0.00 177.57 176.27 1wa3 h GLU 166 N 0.00 1.07 -0.28 0.00 4.57 -1.75 -0.33 114.58 117.87 1wa3 h GLU 166 Ca -0.00 -0.09 -0.04 0.00 -1.18 0.00 0.00 59.36 58.05 1wa3 h GLU 166 Cb 0.84 -0.23 -0.01 0.00 -0.16 0.00 0.00 28.75 29.19 1wa3 h GLU 166 CO 0.06 0.74 0.01 -1.49 -1.18 0.00 0.00 179.01 177.15 1wa3 h TRP 167 N 1.09 0.52 -0.22 0.92 4.06 -1.31 -2.15 115.95 118.87 1wa3 h TRP 167 Ca 0.29 -0.09 -0.09 0.00 2.06 0.00 0.00 58.89 61.06 1wa3 h TRP 167 Cb -0.07 -0.14 -0.01 0.00 -1.00 0.00 0.00 29.16 27.94 1wa3 h TRP 167 CO 0.00 0.62 -0.27 0.74 -3.56 0.00 0.00 178.44 175.98 1wa3 h PHE 168 N 0.27 0.46 -0.64 0.49 -1.00 -1.12 -2.31 116.94 113.10 1wa3 h PHE 168 Ca 0.08 -0.10 0.02 0.00 2.81 0.00 0.00 57.97 60.78 1wa3 h PHE 168 Cb 0.40 -0.11 -0.03 0.00 3.61 0.00 0.00 35.95 39.82 1wa3 h PHE 168 CO 0.03 0.64 0.42 0.87 -1.61 0.00 0.00 178.31 178.67 1wa3 h LYS 169 N 0.36 0.80 0.00 1.51 1.57 -0.91 -2.60 116.57 117.30 1wa3 h LYS 169 Ca 0.05 -0.05 0.00 0.00 -1.87 0.00 0.00 60.65 58.79 1wa3 h LYS 169 Cb 0.66 -0.18 0.00 0.00 0.08 0.00 0.00 32.23 32.79 1wa3 h LYS 169 CO 0.05 0.53 0.00 0.00 -0.57 0.00 0.00 179.45 179.46 1wa3 h ALA 170 N 1.61 1.00 0.00 3.86 0.00 -0.81 -3.47 119.26 121.45 1wa3 h ALA 170 Ca 0.24 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.15 1wa3 h ALA 170 Cb -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.76 1wa3 h ALA 170 CO -0.06 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.60 1wa3 n GLY 171 N 0.45 1.42 3.87 0.00 0.00 -0.98 -4.40 105.19 105.54 1wa3 n GLY 171 Ca 0.03 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.73 1wa3 n GLY 171 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1wa3 s VAL 172 N -2.00 4.78 0.03 1.61 0.11 -1.22 -4.72 120.40 118.99 1wa3 s VAL 172 Ca 0.00 0.69 -0.17 0.00 -2.93 0.00 0.00 61.98 59.56 1wa3 s VAL 172 Cb 0.00 -3.67 -0.26 0.00 -1.53 0.00 0.00 36.38 30.92 1wa3 s VAL 172 CO 0.00 -0.32 1.10 0.25 -3.33 0.00 0.00 175.10 172.79 1wa3 h LEU 173 N 1.82 0.70 -7.95 2.54 7.12 -1.43 -3.46 115.31 114.65 1wa3 h LEU 173 Ca -0.47 -0.79 0.08 0.00 0.13 0.00 0.00 57.88 56.82 1wa3 h LEU 173 Cb 1.18 -0.22 -0.05 0.00 -0.53 0.00 0.00 40.66 41.04 1wa3 h LEU 173 CO 0.65 1.42 0.28 0.00 -0.13 0.00 0.00 178.44 180.66 1wa3 s ALA 174 N -3.09 -1.23 0.09 1.25 0.00 -1.22 -4.60 121.76 112.96 1wa3 s ALA 174 Ca -0.12 -0.30 0.08 0.00 0.00 0.00 0.00 51.96 51.63 1wa3 s ALA 174 Cb 0.04 0.80 -0.03 0.00 0.00 0.00 0.00 23.12 23.93 1wa3 s ALA 174 CO 0.87 -1.04 -0.22 0.14 0.00 0.00 0.00 175.76 175.52 1wa3 s VAL 175 N -3.61 1.80 -0.25 0.00 -7.23 -0.53 -3.62 120.40 106.96 1wa3 s VAL 175 Ca 0.12 -1.50 -0.13 0.00 -1.81 0.00 0.00 61.98 58.67 1wa3 s VAL 175 Cb -0.05 -1.61 -0.04 0.00 0.56 0.00 0.00 36.38 35.23 1wa3 s VAL 175 CO 0.07 0.04 0.26 -0.83 -0.31 0.00 0.00 175.10 174.32 1wa3 s GLY 176 N -1.75 1.96 -0.14 2.32 0.00 -0.37 -0.64 107.32 108.70 1wa3 s GLY 176 Ca 0.08 -0.88 0.02 0.00 0.00 0.00 0.00 44.72 43.94 1wa3 s GLY 176 CO 0.04 0.69 -0.20 0.14 0.00 0.00 0.00 173.10 173.76 1wa3 s VAL 177 N 1.57 2.24 0.00 1.40 1.01 -0.36 -4.24 120.40 122.02 1wa3 s VAL 177 Ca 0.11 -0.92 0.00 0.00 0.00 0.00 0.00 61.98 61.17 1wa3 s VAL 177 Cb -0.15 -1.91 0.00 0.00 0.00 0.00 0.00 36.38 34.32 1wa3 s VAL 177 CO 0.08 0.54 0.00 0.61 0.00 0.00 0.00 175.10 176.33 1wa3 n GLY 178 N 4.01 0.43 0.32 4.51 0.00 -1.26 -0.64 105.19 112.56 1wa3 n GLY 178 Ca -0.20 0.00 0.08 0.00 0.00 0.00 0.00 46.02 45.91 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 0.36 0.41 1.61 4.64 -1.91 0.18 113.55 118.84 1wa3 h SER 179 Ca 0.00 -0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1wa3 h SER 179 Cb 0.00 -0.08 0.00 0.00 -0.31 0.00 0.00 62.40 62.01 1wa3 h SER 179 CO 0.00 0.24 0.00 0.00 -0.87 0.00 0.00 176.83 176.20 1wa3 h ALA 180 N 1.75 1.00 0.00 5.18 0.00 -1.91 -3.15 119.26 122.13 1wa3 h ALA 180 Ca 0.19 0.00 -0.34 0.00 0.00 0.00 0.00 54.91 54.76 1wa3 h ALA 180 Cb 0.23 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 17.97 1wa3 h ALA 180 CO -0.05 0.00 -2.18 -0.11 0.00 0.00 0.00 179.25 176.91 1wa3 n LEU 181 N -2.94 1.92 0.01 0.00 0.00 0.47 -4.83 117.00 111.63 1wa3 n LEU 181 Ca -0.01 0.16 0.11 0.00 0.00 0.00 0.00 56.01 56.27 1wa3 n LEU 181 Cb 0.16 -0.65 0.02 0.00 0.00 0.00 0.00 43.42 42.94 1wa3 n LEU 181 CO 0.21 0.56 0.06 0.55 0.00 0.00 0.00 177.39 178.77 1wa3 n VAL 182 N -3.72 0.05 -2.68 1.96 3.14 -0.32 -4.65 118.33 112.11 1wa3 n VAL 182 Ca -0.40 -0.10 -0.41 0.00 -2.96 0.00 0.00 64.34 60.47 1wa3 n VAL 182 Cb 0.82 0.52 -0.04 0.00 -1.06 0.00 0.00 33.84 34.08 1wa3 n VAL 182 CO 0.00 0.00 0.00 -0.54 -6.46 0.00 0.00 176.83 169.83 1wa3 s LYS 183 N -3.08 4.68 0.00 1.45 1.02 -1.19 -4.93 119.74 117.69 1wa3 s LYS 183 Ca 0.07 1.52 0.00 0.00 0.02 0.00 0.00 55.97 57.58 1wa3 s LYS 183 Cb 0.16 -3.34 0.00 0.00 -0.52 0.00 0.00 37.83 34.12 1wa3 s LYS 183 CO 0.81 0.20 0.00 0.41 -0.92 0.00 0.00 175.35 175.85 1wa3 n GLY 184 N 2.15 0.94 3.78 -3.33 0.00 -1.26 -4.63 105.19 102.84 1wa3 n GLY 184 Ca 0.02 -2.07 -0.34 0.00 0.00 0.00 0.00 46.02 43.64 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 -1.06 3.35 0.36 2.61 -4.23 -1.26 -4.77 115.64 110.64 1wa3 s THR 185 Ca 0.00 0.75 0.14 0.00 -1.18 0.00 0.00 61.69 61.39 1wa3 s THR 185 Cb 0.00 -3.27 0.35 0.00 1.34 0.00 0.00 72.50 70.92 1wa3 s THR 185 CO 0.00 -0.27 1.75 -0.65 -0.54 0.00 0.00 174.62 174.91 1wa3 h PRO 186 N 0.79 0.49 -0.59 3.99 0.11 -1.96 0.10 132.00 134.93 1wa3 h PRO 186 Ca -0.49 -0.03 -0.03 0.00 0.11 0.00 0.00 66.00 65.56 1wa3 h PRO 186 Cb 1.25 -0.11 -0.03 0.00 0.11 0.00 0.00 31.00 32.22 1wa3 h PRO 186 CO 0.56 0.32 0.25 -0.44 -0.21 0.00 0.00 178.00 178.48 1wa3 h ASP 187 N 0.50 0.81 -0.37 -2.05 3.32 -1.98 -0.17 116.42 116.48 1wa3 h ASP 187 Ca 0.62 -0.16 0.02 0.00 0.02 0.00 0.00 57.03 57.53 1wa3 h ASP 187 Cb 1.35 -0.21 -0.03 0.00 0.22 0.00 0.00 39.33 40.66 1wa3 h ASP 187 CO -0.38 0.75 0.21 -0.08 -1.72 0.00 0.00 179.24 178.01 1wa3 h GLU 188 N 0.81 0.41 -0.64 3.56 4.81 -1.48 -2.10 114.58 119.97 1wa3 h GLU 188 Ca 0.20 -0.02 -0.04 0.00 -0.13 0.00 0.00 59.36 59.36 1wa3 h GLU 188 Cb 0.18 -0.09 -0.03 0.00 0.63 0.00 0.00 28.75 29.44 1wa3 h GLU 188 CO -0.02 0.27 0.23 0.28 -0.73 0.00 0.00 179.01 179.05 1wa3 h VAL 189 N 0.42 1.24 -0.44 0.32 2.07 -0.44 0.24 116.25 119.66 1wa3 h VAL 189 Ca 0.15 -0.78 0.03 0.00 0.82 0.00 0.00 66.70 66.92 1wa3 h VAL 189 Cb 0.02 0.55 -0.03 0.00 -1.52 0.00 0.00 31.29 30.31 1wa3 h VAL 189 CO -0.08 0.30 0.24 -0.09 0.02 0.00 0.00 177.57 177.96 1wa3 h ARG 190 N 0.90 0.47 -0.13 1.57 2.43 -0.92 0.24 114.38 118.93 1wa3 h ARG 190 Ca 0.21 -0.03 -0.11 0.00 -0.81 0.00 0.00 59.98 59.24 1wa3 h ARG 190 Cb 0.24 -0.11 -0.01 0.00 -0.42 0.00 0.00 29.97 29.67 1wa3 h ARG 190 CO -0.01 0.31 -0.42 1.49 -1.51 0.00 0.00 179.97 179.83 1wa3 h GLU 191 N 0.48 0.30 -0.42 0.20 4.57 -1.14 -1.89 114.58 116.69 1wa3 h GLU 191 Ca 0.18 -0.15 -0.11 0.00 -1.18 0.00 0.00 59.36 58.10 1wa3 h GLU 191 Cb 0.05 -0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 28.63 1wa3 h GLU 191 CO -0.10 0.67 -0.19 0.87 -1.18 0.00 0.00 179.01 179.08 1wa3 h LYS 192 N 0.25 0.80 -0.44 1.92 1.57 -0.46 -1.05 116.57 119.16 1wa3 h LYS 192 Ca 0.02 -0.31 0.01 0.00 -1.87 0.00 0.00 60.65 58.51 1wa3 h LYS 192 Cb 0.85 -0.05 -0.03 0.00 0.08 0.00 0.00 32.23 33.09 1wa3 h LYS 192 CO 0.07 0.93 0.27 0.00 -0.57 0.00 0.00 179.45 180.15 1wa3 h ALA 193 N 1.08 0.56 -0.64 3.86 0.00 -0.32 -0.10 119.26 123.70 1wa3 h ALA 193 Ca 0.10 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.00 1wa3 h ALA 193 Cb 0.70 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 18.31 1wa3 h ALA 193 CO 0.05 -0.03 0.41 0.87 0.00 0.00 0.00 179.25 180.55 1wa3 h LYS 194 N 0.56 0.85 -0.24 0.00 1.57 -1.11 -1.24 116.57 116.95 1wa3 h LYS 194 Ca 0.17 -0.06 0.04 0.00 -1.87 0.00 0.00 60.65 58.92 1wa3 h LYS 194 Cb -0.03 -0.19 -0.04 0.00 0.08 0.00 0.00 32.23 32.06 1wa3 h LYS 194 CO -0.06 0.58 0.01 0.00 -0.57 0.00 0.00 179.45 179.42 1wa3 h ALA 195 N 1.22 0.22 -0.37 3.86 0.00 -0.91 0.88 119.26 124.16 1wa3 h ALA 195 Ca 0.23 0.06 -0.02 0.00 0.00 0.00 0.00 54.91 55.18 1wa3 h ALA 195 Cb -0.07 0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.80 1wa3 h ALA 195 CO -0.05 -0.41 0.15 0.74 0.00 0.00 0.00 179.25 179.69 1wa3 h PHE 196 N 0.09 0.57 -0.62 0.00 -1.00 -0.78 0.19 116.94 115.40 1wa3 h PHE 196 Ca 0.11 -0.04 0.03 0.00 2.81 0.00 0.00 57.97 60.88 1wa3 h PHE 196 Cb 0.14 -0.17 -0.04 0.00 3.61 0.00 0.00 35.95 39.49 1wa3 h PHE 196 CO -0.18 0.51 0.37 0.28 -1.61 0.00 0.00 178.31 177.68 1wa3 h VAL 197 N 0.46 1.05 -0.27 -0.55 2.07 -0.96 -0.87 116.25 117.19 1wa3 h VAL 197 Ca 0.12 -0.25 -0.17 0.00 0.82 0.00 0.00 66.70 67.23 1wa3 h VAL 197 Cb 0.18 0.27 -0.00 0.00 -1.52 0.00 0.00 31.29 30.21 1wa3 h VAL 197 CO -0.01 0.13 -0.50 -0.33 0.02 0.00 0.00 177.57 176.88 1wa3 h GLU 198 N 0.72 0.74 -0.20 1.57 5.08 -0.68 -1.23 114.58 120.59 1wa3 h GLU 198 Ca 0.25 -0.45 0.00 0.00 -1.00 0.00 0.00 59.36 58.17 1wa3 h GLU 198 Cb 0.05 0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.33 1wa3 h GLU 198 CO -0.12 1.07 0.12 -0.22 -1.00 0.00 0.00 179.01 178.87 1wa3 h LYS 199 N 0.58 0.26 -0.25 2.33 1.63 -0.27 -1.09 116.57 119.76 1wa3 h LYS 199 Ca 0.02 -0.02 -0.00 0.00 -0.85 0.00 0.00 60.65 59.80 1wa3 h LYS 199 Cb 1.08 -0.06 -0.01 0.00 -0.60 0.00 0.00 32.23 32.64 1wa3 h LYS 199 CO 0.11 0.20 0.16 0.82 -3.45 0.00 0.00 179.45 177.28 1wa3 h ILE 200 N 0.25 1.08 0.00 2.00 2.04 -1.05 -1.55 117.51 120.28 1wa3 h ILE 200 Ca 0.07 -0.19 -0.00 0.00 1.00 0.00 0.00 64.86 65.74 1wa3 h ILE 200 Cb 0.00 0.76 -0.00 0.00 -0.74 0.00 0.00 36.82 36.84 1wa3 h ILE 200 CO -0.01 0.08 -0.00 0.03 0.00 0.00 0.00 178.15 178.25 1wa3 h ARG 201 N 0.32 0.00 0.00 2.37 3.08 -0.90 -2.27 114.38 116.98 1wa3 h ARG 201 Ca 0.09 0.00 -0.11 0.00 0.07 0.00 0.00 59.98 60.03 1wa3 h ARG 201 Cb -0.00 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.03 1wa3 h ARG 201 CO -0.02 0.00 -0.72 0.78 -1.07 0.00 0.00 179.97 178.94 1wa3 h GLY 202 N 0.01 0.00 1.00 0.04 0.00 -0.18 -3.51 103.07 100.43 1wa3 h GLY 202 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1wa3 h GLY 202 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.54 176.54