#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 0.91 -0.56 1.97 2.86 -1.99 -2.37 114.93 115.76 1wa3 h MET 3 Ca 0.00 -0.13 0.06 0.00 -2.06 0.00 0.00 59.70 57.57 1wa3 h MET 3 Cb 0.00 -0.16 -0.05 0.00 0.06 0.00 0.00 31.60 31.44 1wa3 h MET 3 CO 0.00 0.72 0.27 1.49 1.06 0.00 0.00 176.91 180.45 1wa3 h GLU 4 N 0.87 0.50 -0.53 1.72 4.81 -2.04 0.22 114.58 120.13 1wa3 h GLU 4 Ca 0.22 -0.03 -0.08 0.00 -0.13 0.00 0.00 59.36 59.33 1wa3 h GLU 4 Cb 0.11 -0.11 -0.02 0.00 0.63 0.00 0.00 28.75 29.36 1wa3 h GLU 4 CO -0.03 0.33 -0.01 0.93 -0.73 0.00 0.00 179.01 179.51 1wa3 h GLU 5 N 0.52 0.90 -0.19 1.92 3.07 -1.96 -0.55 114.58 118.29 1wa3 h GLU 5 Ca 0.25 -0.26 -0.00 0.00 -0.50 0.00 0.00 59.36 58.85 1wa3 h GLU 5 Cb 0.19 -0.09 -0.01 0.00 -0.84 0.00 0.00 28.75 28.00 1wa3 h GLU 5 CO -0.19 0.90 0.11 -0.07 -1.40 0.00 0.00 179.01 178.36 1wa3 h LEU 6 N 0.83 0.23 -0.55 1.33 3.38 -0.78 -1.18 115.31 118.57 1wa3 h LEU 6 Ca 0.16 -0.06 0.05 0.00 0.09 0.00 0.00 57.88 58.11 1wa3 h LEU 6 Cb 0.50 -0.06 -0.05 0.00 0.09 0.00 0.00 40.66 41.15 1wa3 h LEU 6 CO 0.02 0.23 0.29 -0.26 0.09 0.00 0.00 178.44 178.81 1wa3 h PHE 7 N 0.22 0.53 -0.61 1.13 0.05 -0.47 -0.38 116.94 117.41 1wa3 h PHE 7 Ca 0.07 0.02 0.01 0.00 3.82 0.00 0.00 57.97 61.89 1wa3 h PHE 7 Cb 0.04 -0.16 -0.03 0.00 2.00 0.00 0.00 35.95 37.80 1wa3 h PHE 7 CO -0.05 0.26 0.40 -0.22 -0.18 0.00 0.00 178.31 178.53 1wa3 h LYS 8 N 0.56 0.80 0.21 1.51 3.64 -0.76 0.18 116.57 122.71 1wa3 h LYS 8 Ca 0.24 -0.05 -0.01 0.00 -1.27 0.00 0.00 60.65 59.57 1wa3 h LYS 8 Cb 0.14 -0.18 0.00 0.00 -0.41 0.00 0.00 32.23 31.78 1wa3 h LYS 8 CO -0.16 0.53 -0.10 -0.22 -2.27 0.00 0.00 179.45 177.23 1wa3 h LYS 9 N 0.82 -0.27 0.16 1.90 3.64 -1.01 -3.37 116.57 118.44 1wa3 h LYS 9 Ca 0.22 0.02 -0.35 0.00 -1.27 0.00 0.00 60.65 59.28 1wa3 h LYS 9 Cb -0.09 0.06 -0.00 0.00 -0.41 0.00 0.00 32.23 31.79 1wa3 h LYS 9 CO -0.05 0.07 -1.77 0.45 -2.27 0.00 0.00 179.45 175.89 1wa3 h HIS 10 N -0.67 0.60 0.00 1.91 3.86 -1.04 -3.48 115.15 116.33 1wa3 h HIS 10 Ca -0.03 -0.44 0.00 0.00 -1.16 0.00 0.00 60.37 58.74 1wa3 h HIS 10 Cb 0.47 -0.02 0.00 0.00 1.06 0.00 0.00 27.41 28.92 1wa3 h HIS 10 CO 0.04 1.63 0.00 1.63 0.86 0.00 0.00 177.93 182.09 1wa3 n LYS 11 N -3.52 -0.15 -3.87 2.45 5.02 0.64 -4.94 118.16 113.79 1wa3 n LYS 11 Ca -0.25 0.04 -0.12 0.00 -2.02 0.00 0.00 58.31 55.97 1wa3 n LYS 11 Cb 1.06 -4.02 -0.13 0.00 -0.02 0.00 0.00 35.03 31.93 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 -1.74 0.02 -0.07 -0.18 2.07 -1.26 -1.39 121.20 118.64 1wa3 s ILE 12 Ca 0.00 -0.19 0.04 0.00 -1.41 0.00 0.00 60.65 59.09 1wa3 s ILE 12 Cb 0.00 -0.13 -0.00 0.00 0.13 0.00 0.00 42.46 42.46 1wa3 s ILE 12 CO 0.00 -0.10 -0.20 -0.69 -1.91 0.00 0.00 174.94 172.03 1wa3 s VAL 13 N -0.30 1.74 -0.19 4.00 1.01 0.09 -4.36 120.40 122.39 1wa3 s VAL 13 Ca -0.04 -0.86 -0.28 0.00 0.00 0.00 0.00 61.98 60.81 1wa3 s VAL 13 Cb -0.02 -1.51 -0.00 0.00 0.00 0.00 0.00 36.38 34.85 1wa3 s VAL 13 CO -0.00 0.49 0.95 0.00 0.00 0.00 0.00 175.10 176.54 1wa3 s ALA 14 N 0.21 3.58 -0.55 5.51 0.00 -0.17 -1.09 121.76 129.25 1wa3 s ALA 14 Ca -0.11 0.14 -0.18 0.00 0.00 0.00 0.00 51.96 51.82 1wa3 s ALA 14 Cb -0.15 -3.41 0.10 0.00 0.00 0.00 0.00 23.12 19.66 1wa3 s ALA 14 CO 0.05 -0.83 0.60 0.08 0.00 0.00 0.00 175.76 175.66 1wa3 s VAL 15 N 2.62 4.99 -0.43 0.00 1.01 0.35 -0.60 120.40 128.35 1wa3 s VAL 15 Ca 0.42 -1.06 -0.18 0.00 0.00 0.00 0.00 61.98 61.16 1wa3 s VAL 15 Cb -0.16 -4.37 0.02 0.00 0.00 0.00 0.00 36.38 31.87 1wa3 s VAL 15 CO 0.10 -0.94 0.46 -0.22 0.00 0.00 0.00 175.10 174.51 1wa3 s LEU 16 N 2.25 4.85 -0.01 3.92 0.20 0.02 -4.29 118.68 125.62 1wa3 s LEU 16 Ca 0.09 -0.67 0.03 0.00 0.69 0.00 0.00 54.13 54.27 1wa3 s LEU 16 Cb -0.25 -2.42 -0.03 0.00 -0.43 0.00 0.00 46.19 43.06 1wa3 s LEU 16 CO 0.06 -0.61 -0.07 -0.13 -0.29 0.00 0.00 176.35 175.31 1wa3 s ARG 17 N 2.21 2.58 0.21 1.98 0.52 -1.26 -1.78 118.95 123.41 1wa3 s ARG 17 Ca 0.13 -0.69 -0.23 0.00 -0.52 0.00 0.00 55.73 54.42 1wa3 s ARG 17 Cb -0.17 -2.51 0.04 0.00 0.52 0.00 0.00 34.95 32.83 1wa3 s ARG 17 CO 0.14 0.61 0.79 0.00 0.02 0.00 0.00 175.30 176.87 1wa3 s ALA 18 N -0.95 -1.43 -1.25 2.13 0.00 -1.26 -4.94 121.76 114.05 1wa3 s ALA 18 Ca 0.16 -0.02 0.22 0.00 0.00 0.00 0.00 51.96 52.32 1wa3 s ALA 18 Cb -0.11 0.76 -0.05 0.00 0.00 0.00 0.00 23.12 23.72 1wa3 s ALA 18 CO 0.06 -0.99 1.03 0.09 0.00 0.00 0.00 175.76 175.95 1wa3 n ASN 19 N -0.44 1.16 -3.46 0.00 3.02 -1.26 -4.10 115.26 110.17 1wa3 n ASN 19 Ca -0.06 -1.01 -0.14 0.00 -0.03 0.00 0.00 54.58 53.34 1wa3 n ASN 19 Cb 0.60 0.76 -0.03 0.00 -0.61 0.00 0.00 39.78 40.50 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 -2.87 -0.58 0.12 6.41 1.04 -1.26 -4.64 113.70 111.93 1wa3 s SER 20 Ca 0.11 0.21 -0.20 0.00 0.48 0.00 0.00 55.95 56.55 1wa3 s SER 20 Cb 0.17 0.57 -0.05 0.00 0.10 0.00 0.00 66.02 66.81 1wa3 s SER 20 CO 0.77 -0.85 1.75 0.58 0.98 0.00 0.00 173.24 176.47 1wa3 h VAL 21 N 2.34 0.97 -0.12 5.02 2.07 -1.95 0.49 116.25 125.08 1wa3 h VAL 21 Ca -0.32 -0.06 0.04 0.00 0.82 0.00 0.00 66.70 67.18 1wa3 h VAL 21 Cb 1.25 0.78 -0.05 0.00 -1.52 0.00 0.00 31.29 31.76 1wa3 h VAL 21 CO 0.39 0.03 -0.17 -0.33 0.02 0.00 0.00 177.57 177.51 1wa3 h GLU 22 N 0.17 -0.21 -0.44 1.57 3.07 -1.97 -1.52 114.58 115.26 1wa3 h GLU 22 Ca 0.08 0.01 -0.12 0.00 -0.50 0.00 0.00 59.36 58.83 1wa3 h GLU 22 Cb 0.04 0.05 -0.01 0.00 -0.84 0.00 0.00 28.75 27.98 1wa3 h GLU 22 CO -0.07 -0.14 -0.20 1.49 -1.40 0.00 0.00 179.01 178.69 1wa3 h GLU 23 N -0.21 0.92 -0.36 2.33 4.81 -1.88 -1.72 114.58 118.47 1wa3 h GLU 23 Ca 0.09 -0.40 0.06 0.00 -0.13 0.00 0.00 59.36 58.99 1wa3 h GLU 23 Cb 0.35 -0.03 -0.06 0.00 0.63 0.00 0.00 28.75 29.64 1wa3 h GLU 23 CO -0.24 1.05 -0.00 0.00 -0.73 0.00 0.00 179.01 179.08 1wa3 h ALA 24 N 0.84 0.32 -0.52 2.92 0.00 -0.73 -0.48 119.26 121.61 1wa3 h ALA 24 Ca 0.10 0.10 0.00 0.00 0.00 0.00 0.00 54.91 55.12 1wa3 h ALA 24 Cb 0.77 0.18 -0.03 0.00 0.00 0.00 0.00 17.79 18.71 1wa3 h ALA 24 CO 0.06 -0.40 0.33 0.87 0.00 0.00 0.00 179.25 180.12 1wa3 h LYS 25 N 0.09 0.70 -0.44 0.00 1.57 -1.11 0.22 116.57 117.60 1wa3 h LYS 25 Ca 0.17 -0.05 -0.00 0.00 -1.87 0.00 0.00 60.65 58.90 1wa3 h LYS 25 Cb 0.24 -0.15 -0.02 0.00 0.08 0.00 0.00 32.23 32.38 1wa3 h LYS 25 CO -0.29 0.48 0.27 0.93 -0.57 0.00 0.00 179.45 180.26 1wa3 h GLU 26 N 0.71 0.60 -0.45 3.15 5.08 -1.15 -1.60 114.58 120.92 1wa3 h GLU 26 Ca 0.19 -0.05 -0.10 0.00 -1.00 0.00 0.00 59.36 58.40 1wa3 h GLU 26 Cb -0.05 -0.13 -0.02 0.00 0.50 0.00 0.00 28.75 29.05 1wa3 h GLU 26 CO -0.04 0.44 -0.12 0.87 -1.00 0.00 0.00 179.01 179.16 1wa3 h LYS 27 N 0.58 0.82 -0.64 2.33 1.57 -0.66 -0.95 116.57 119.63 1wa3 h LYS 27 Ca 0.16 -0.28 -0.03 0.00 -1.87 0.00 0.00 60.65 58.62 1wa3 h LYS 27 Cb -0.00 -0.06 -0.03 0.00 0.08 0.00 0.00 32.23 32.21 1wa3 h LYS 27 CO -0.03 0.90 0.28 0.00 -0.57 0.00 0.00 179.45 180.03 1wa3 h ALA 28 N 1.13 0.82 -0.41 3.86 0.00 -0.45 -1.52 119.26 122.69 1wa3 h ALA 28 Ca 0.12 -0.16 -0.03 0.00 0.00 0.00 0.00 54.91 54.84 1wa3 h ALA 28 Cb 0.61 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 18.14 1wa3 h ALA 28 CO 0.04 0.42 0.14 1.25 0.00 0.00 0.00 179.25 181.10 1wa3 h LEU 29 N 0.88 0.59 -0.06 0.00 5.85 -0.97 -1.67 115.31 119.94 1wa3 h LEU 29 Ca 0.21 -0.20 0.01 0.00 0.84 0.00 0.00 57.88 58.74 1wa3 h LEU 29 Cb 0.17 -0.15 -0.01 0.00 0.37 0.00 0.00 40.66 41.04 1wa3 h LEU 29 CO -0.02 0.63 0.02 0.00 -0.34 0.00 0.00 178.44 178.72 1wa3 h ALA 30 N 0.98 0.06 -0.52 1.25 0.00 -1.00 0.34 119.26 120.37 1wa3 h ALA 30 Ca 0.13 0.01 0.07 0.00 0.00 0.00 0.00 54.91 55.12 1wa3 h ALA 30 Cb 0.25 0.00 -0.06 0.00 0.00 0.00 0.00 17.79 17.98 1wa3 h ALA 30 CO -0.01 -0.46 0.21 0.28 0.00 0.00 0.00 179.25 179.27 1wa3 h VAL 31 N 0.04 0.85 -0.34 0.00 2.07 -1.26 -0.75 116.25 116.86 1wa3 h VAL 31 Ca 0.02 -0.14 -0.03 0.00 0.82 0.00 0.00 66.70 67.38 1wa3 h VAL 31 Cb 0.01 0.42 -0.01 0.00 -1.52 0.00 0.00 31.29 30.19 1wa3 h VAL 31 CO -0.03 0.07 0.10 0.15 0.02 0.00 0.00 177.57 177.89 1wa3 h PHE 32 N 0.40 0.56 -0.11 1.57 3.57 -0.85 -1.71 116.94 120.37 1wa3 h PHE 32 Ca 0.25 -0.06 -0.00 0.00 3.53 0.00 0.00 57.97 61.69 1wa3 h PHE 32 Cb 0.24 -0.16 -0.01 0.00 2.79 0.00 0.00 35.95 38.82 1wa3 h PHE 32 CO -0.15 0.56 0.07 0.93 -2.23 0.00 0.00 178.31 177.49 1wa3 h GLU 33 N 0.40 0.15 -0.05 1.11 5.08 -0.62 -1.62 114.58 119.03 1wa3 h GLU 33 Ca 0.11 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.46 1wa3 h GLU 33 Cb 0.27 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.48 1wa3 h GLU 33 CO -0.00 0.10 0.00 0.41 -1.00 0.00 0.00 179.01 178.52 1wa3 n GLY 34 N -1.50 -0.70 0.00 -3.84 0.00 -0.32 -4.90 105.19 93.94 1wa3 n GLY 34 Ca -0.01 -0.16 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 0.81 0.68 3.45 -0.02 0.00 -0.61 -2.82 105.19 106.67 1wa3 n GLY 35 Ca 0.12 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.70 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 4.98 -0.16 1.61 1.01 -0.68 -4.93 120.40 120.23 1wa3 s VAL 36 Ca 0.00 -0.54 0.20 0.00 0.00 0.00 0.00 61.98 61.64 1wa3 s VAL 36 Cb 0.00 -4.21 -0.11 0.00 0.00 0.00 0.00 36.38 32.06 1wa3 s VAL 36 CO 0.00 -0.67 0.83 1.41 0.00 0.00 0.00 175.10 176.67 1wa3 n HIS 37 N 5.88 0.83 -3.03 5.22 -0.00 -1.26 -3.58 115.22 119.27 1wa3 n HIS 37 Ca -0.07 0.26 -0.43 0.00 -0.00 0.00 0.00 57.72 57.48 1wa3 n HIS 37 Cb 0.46 -0.97 -0.06 0.00 -0.00 0.00 0.00 29.99 29.41 1wa3 n HIS 37 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 1wa3 s LEU 38 N -5.47 4.29 -0.19 2.41 1.43 -1.26 -0.44 118.68 119.46 1wa3 s LEU 38 Ca -0.03 -0.03 0.01 0.00 -1.03 0.00 0.00 54.13 53.05 1wa3 s LEU 38 Cb 0.09 -2.87 0.04 0.00 0.03 0.00 0.00 46.19 43.48 1wa3 s LEU 38 CO 0.81 -0.78 -0.11 -0.63 0.23 0.00 0.00 176.35 175.88 1wa3 s ILE 39 N 3.01 1.63 -0.41 -0.59 1.01 0.07 -1.00 121.20 124.93 1wa3 s ILE 39 Ca 0.27 -0.95 -0.12 0.00 0.00 0.00 0.00 60.65 59.85 1wa3 s ILE 39 Cb -0.13 -1.68 0.05 0.00 0.01 0.00 0.00 42.46 40.71 1wa3 s ILE 39 CO 0.19 0.21 0.28 -0.70 0.00 0.00 0.00 174.94 174.92 1wa3 s GLU 40 N 1.41 2.80 -0.40 2.79 2.12 0.23 -0.35 118.70 127.30 1wa3 s GLU 40 Ca -0.00 -1.26 -0.29 0.00 0.36 0.00 0.00 54.97 53.77 1wa3 s GLU 40 Cb -0.16 -3.86 0.02 0.00 0.26 0.00 0.00 34.13 30.39 1wa3 s GLU 40 CO -0.09 -0.86 1.17 0.42 -0.54 0.00 0.00 175.26 175.36 1wa3 s ILE 41 N 1.54 4.26 0.51 -3.70 -1.09 -0.02 -0.80 121.20 121.91 1wa3 s ILE 41 Ca 0.03 1.37 -0.17 0.00 -2.23 0.00 0.00 60.65 59.65 1wa3 s ILE 41 Cb -0.22 -4.45 -0.08 0.00 -1.58 0.00 0.00 42.46 36.14 1wa3 s ILE 41 CO 0.05 -0.74 0.99 0.42 -1.23 0.00 0.00 174.94 174.44 1wa3 s THR 42 N 4.28 4.33 -1.73 2.92 -4.23 -0.73 -1.02 115.64 119.46 1wa3 s THR 42 Ca 0.50 1.20 0.00 0.00 -1.18 0.00 0.00 61.69 62.21 1wa3 s THR 42 Cb -0.11 -3.62 0.01 0.00 1.34 0.00 0.00 72.50 70.12 1wa3 s THR 42 CO 0.25 -0.56 0.87 0.49 -0.54 0.00 0.00 174.62 175.14 1wa3 n PHE 43 N -1.44 0.01 0.98 3.99 3.01 0.34 -2.08 117.46 122.28 1wa3 n PHE 43 Ca 0.07 -0.01 0.11 0.00 1.01 0.00 0.00 57.45 58.64 1wa3 n PHE 43 Cb 0.54 -0.03 0.15 0.00 -0.01 0.00 0.00 39.48 40.13 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 -0.35 0.01 -2.47 4.37 -2.24 -1.26 -4.84 114.28 107.50 1wa3 n THR 44 Ca 0.00 -0.01 -0.42 0.00 -2.27 0.00 0.00 64.05 61.35 1wa3 n THR 44 Cb 0.07 0.42 -0.03 0.00 -2.10 0.00 0.00 70.33 68.70 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 -3.01 4.20 0.45 2.28 1.01 -0.88 -4.75 120.40 119.70 1wa3 s VAL 45 Ca 0.10 1.56 -0.24 0.00 0.00 0.00 0.00 61.98 63.40 1wa3 s VAL 45 Cb 0.17 -4.00 -0.07 0.00 0.00 0.00 0.00 36.38 32.47 1wa3 s VAL 45 CO 0.74 0.08 1.28 -2.16 0.00 0.00 0.00 175.10 175.04 1wa3 s PRO 46 N 1.41 3.72 -1.60 2.72 0.04 -1.26 -2.24 135.00 137.78 1wa3 s PRO 46 Ca 0.57 2.06 -0.14 0.00 0.04 0.00 0.00 61.00 63.53 1wa3 s PRO 46 Cb -0.27 -2.54 0.11 0.00 0.04 0.00 0.00 34.50 31.84 1wa3 s PRO 46 CO 0.27 -0.67 0.83 -0.25 0.04 0.00 0.00 177.00 177.21 1wa3 n ASP 47 N -0.32 -3.52 -0.32 6.66 8.00 -1.26 -4.32 116.55 121.47 1wa3 n ASP 47 Ca 0.06 -0.92 0.22 0.00 0.71 0.00 0.00 54.79 54.86 1wa3 n ASP 47 Cb 0.45 -3.25 0.49 0.00 -0.02 0.00 0.00 41.12 38.79 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 0.93 2.17 -0.10 2.24 0.00 -1.75 -0.92 119.26 121.84 1wa3 h ALA 48 Ca -0.59 0.06 -0.12 0.00 0.00 0.00 0.00 54.91 54.26 1wa3 h ALA 48 Cb 1.38 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 19.17 1wa3 h ALA 48 CO 0.72 -0.57 -0.48 0.38 0.00 0.00 0.00 179.25 179.30 1wa3 h ASP 49 N 0.43 0.26 -0.40 0.00 -0.00 -1.88 -1.26 116.42 113.57 1wa3 h ASP 49 Ca 0.59 -0.12 -0.09 0.00 -0.00 0.00 0.00 57.03 57.40 1wa3 h ASP 49 Cb 1.43 -0.07 -0.02 0.00 -0.00 0.00 0.00 39.33 40.67 1wa3 h ASP 49 CO -0.31 0.71 -0.09 0.74 -0.00 0.00 0.00 179.24 180.29 1wa3 h THR 50 N 0.20 1.26 -0.29 1.15 2.02 -1.55 -1.64 112.91 114.06 1wa3 h THR 50 Ca 0.01 -1.17 -0.00 0.00 0.77 0.00 0.00 66.41 66.02 1wa3 h THR 50 Cb 0.93 0.99 -0.01 0.00 -1.74 0.00 0.00 68.15 68.32 1wa3 h THR 50 CO 0.08 0.40 0.17 0.58 0.37 0.00 0.00 175.52 177.12 1wa3 h VAL 51 N 0.76 1.12 -0.37 3.16 2.07 -0.97 -0.75 116.25 121.27 1wa3 h VAL 51 Ca 0.13 -0.29 0.01 0.00 0.82 0.00 0.00 66.70 67.36 1wa3 h VAL 51 Cb 0.59 0.78 -0.02 0.00 -1.52 0.00 0.00 31.29 31.12 1wa3 h VAL 51 CO 0.04 0.12 0.24 0.40 0.02 0.00 0.00 177.57 178.38 1wa3 h ILE 52 N 0.36 1.08 -0.47 4.57 2.04 -1.10 -1.42 117.51 122.58 1wa3 h ILE 52 Ca 0.10 -0.17 0.00 0.00 1.00 0.00 0.00 64.86 65.79 1wa3 h ILE 52 Cb 0.04 0.55 -0.02 0.00 -0.74 0.00 0.00 36.82 36.64 1wa3 h ILE 52 CO -0.02 0.09 0.30 0.50 0.00 0.00 0.00 178.15 179.02 1wa3 h LYS 53 N 0.49 0.63 0.00 2.37 3.64 -1.21 -2.82 116.57 119.68 1wa3 h LYS 53 Ca 0.14 -0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.47 1wa3 h LYS 53 Cb -0.05 -0.14 0.00 0.00 -0.41 0.00 0.00 32.23 31.64 1wa3 h LYS 53 CO -0.04 0.45 0.00 0.93 -2.27 0.00 0.00 179.45 178.52 1wa3 h GLU 54 N 0.63 0.00 -0.17 1.90 5.08 -0.62 -2.38 114.58 119.02 1wa3 h GLU 54 Ca 0.17 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.53 1wa3 h GLU 54 Cb -0.03 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.22 1wa3 h GLU 54 CO -0.03 0.00 0.00 1.28 -1.00 0.00 0.00 179.01 179.26 1wa3 n LEU 55 N -2.90 1.48 -0.18 1.33 4.77 -0.58 -4.25 117.00 116.67 1wa3 n LEU 55 Ca 0.01 -0.63 0.19 0.00 -0.03 0.00 0.00 56.01 55.55 1wa3 n LEU 55 Cb 0.31 -0.11 0.55 0.00 -2.33 0.00 0.00 43.42 41.84 1wa3 n LEU 55 CO 0.26 0.32 1.22 0.77 -1.33 0.00 0.00 177.39 178.63 1wa3 h SER 56 N 1.91 0.32 0.07 -1.43 4.64 -1.44 0.11 113.55 117.74 1wa3 h SER 56 Ca 0.00 0.03 -0.01 0.00 -0.47 0.00 0.00 61.79 61.33 1wa3 h SER 56 Cb 0.42 -0.03 -0.00 0.00 -0.31 0.00 0.00 62.40 62.47 1wa3 h SER 56 CO 0.00 0.14 -0.06 2.19 -0.87 0.00 0.00 176.83 178.24 1wa3 h PHE 57 N 0.33 0.00 0.00 4.77 -5.15 -1.84 -1.17 116.94 113.88 1wa3 h PHE 57 Ca 0.41 0.00 -0.04 0.00 -0.20 0.00 0.00 57.97 58.14 1wa3 h PHE 57 Cb 1.09 0.00 -0.01 0.00 0.22 0.00 0.00 35.95 37.25 1wa3 h PHE 57 CO -0.00 0.06 -0.19 -0.07 -2.00 0.00 0.00 178.31 176.11 1wa3 h LEU 58 N 0.00 0.00 -0.89 2.10 3.38 -1.10 -3.10 115.31 115.70 1wa3 h LEU 58 Ca -0.00 0.00 0.04 0.00 0.09 0.00 0.00 57.88 58.01 1wa3 h LEU 58 Cb 0.11 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 40.81 1wa3 h LEU 58 CO 0.01 0.19 0.57 0.11 0.09 0.00 0.00 178.44 179.41 1wa3 h LYS 59 N 0.00 1.07 0.00 1.13 1.57 -1.29 -0.57 116.57 118.48 1wa3 h LYS 59 Ca -0.00 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.71 1wa3 h LYS 59 Cb 0.51 -0.24 0.00 0.00 0.08 0.00 0.00 32.23 32.58 1wa3 h LYS 59 CO 0.02 0.71 0.00 -0.85 -0.57 0.00 0.00 179.45 178.77 1wa3 n GLU 60 N -4.53 0.18 0.00 3.15 0.28 -1.17 -0.80 120.64 117.75 1wa3 n GLU 60 Ca 0.11 0.29 0.13 0.00 -0.16 0.00 0.00 57.16 57.54 1wa3 n GLU 60 Cb 0.10 -1.77 0.44 0.00 1.43 0.00 0.00 31.44 31.63 1wa3 n GLU 60 CO 0.00 0.00 0.00 1.63 -0.16 0.00 0.00 177.13 178.60 1wa3 n LYS 61 N -2.10 0.68 0.00 3.44 4.76 -0.79 -4.94 118.16 119.22 1wa3 n LYS 61 Ca 0.04 -0.35 0.00 0.00 -2.87 0.00 0.00 58.31 55.13 1wa3 n LYS 61 Cb 0.30 -1.49 0.00 0.00 -1.84 0.00 0.00 35.03 32.00 1wa3 n LYS 61 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 1wa3 n GLY 62 N 1.34 1.15 3.81 0.72 0.00 0.02 -5.10 105.19 107.14 1wa3 n GLY 62 Ca 0.12 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.81 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 2.89 -0.25 4.61 0.00 -0.29 -4.94 121.76 121.79 1wa3 s ALA 63 Ca 0.00 0.47 0.01 0.00 0.00 0.00 0.00 51.96 52.45 1wa3 s ALA 63 Cb 0.00 -3.21 0.05 0.00 0.00 0.00 0.00 23.12 19.95 1wa3 s ALA 63 CO 0.00 -0.34 -0.11 0.42 0.00 0.00 0.00 175.76 175.73 1wa3 s ILE 64 N -2.20 2.35 -0.23 0.00 1.09 0.42 -4.24 121.20 118.40 1wa3 s ILE 64 Ca 0.65 -1.39 -0.07 0.00 -1.10 0.00 0.00 60.65 58.74 1wa3 s ILE 64 Cb -0.14 -2.28 -0.03 0.00 -1.06 0.00 0.00 42.46 38.94 1wa3 s ILE 64 CO 0.24 0.10 0.06 -0.63 -0.10 0.00 0.00 174.94 174.61 1wa3 s ILE 65 N 1.19 4.40 0.13 2.92 -1.09 -1.26 -0.75 121.20 126.74 1wa3 s ILE 65 Ca -0.05 -0.15 0.01 0.00 -2.23 0.00 0.00 60.65 58.23 1wa3 s ILE 65 Cb -0.18 -3.03 -0.00 0.00 -1.58 0.00 0.00 42.46 37.67 1wa3 s ILE 65 CO -0.06 0.38 0.02 0.61 -1.23 0.00 0.00 174.94 174.66 1wa3 n GLY 66 N 4.49 3.93 3.31 6.18 0.00 0.52 -0.58 105.19 123.04 1wa3 n GLY 66 Ca -0.16 -2.11 -0.28 0.00 0.00 0.00 0.00 46.02 43.47 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 -2.29 2.06 0.43 4.61 0.00 -0.35 -0.84 121.76 125.38 1wa3 s ALA 67 Ca 0.03 -1.22 0.04 0.00 0.00 0.00 0.00 51.96 50.81 1wa3 s ALA 67 Cb 0.00 -0.39 -0.02 0.00 0.00 0.00 0.00 23.12 22.71 1wa3 s ALA 67 CO 0.02 0.47 0.15 0.20 0.00 0.00 0.00 175.76 176.60 1wa3 s GLY 68 N -1.41 2.75 -1.49 0.00 0.00 -0.19 -0.71 107.32 106.27 1wa3 s GLY 68 Ca 0.10 -1.11 -0.14 0.00 0.00 0.00 0.00 44.72 43.57 1wa3 s GLY 68 CO 0.03 -1.83 0.68 2.41 0.00 0.00 0.00 173.10 174.38 1wa3 n THR 69 N -0.97 -1.09 -2.57 0.90 -1.04 -1.07 -0.50 114.28 107.94 1wa3 n THR 69 Ca -0.06 0.00 -0.43 0.00 -2.04 0.00 0.00 64.05 61.52 1wa3 n THR 69 Cb 0.64 -1.83 -0.02 0.00 -1.82 0.00 0.00 70.33 67.30 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 -3.11 4.39 -0.18 12.58 1.01 -1.09 -4.28 120.40 129.72 1wa3 s VAL 70 Ca 0.59 1.60 0.02 0.00 0.00 0.00 0.00 61.98 64.19 1wa3 s VAL 70 Cb -0.32 -4.32 0.01 0.00 0.00 0.00 0.00 36.38 31.75 1wa3 s VAL 70 CO 0.72 -0.46 0.49 0.35 0.00 0.00 0.00 175.10 176.20 1wa3 n THR 71 N 5.93 0.00 -3.81 3.92 -2.24 -1.26 -4.57 114.28 112.25 1wa3 n THR 71 Ca 0.13 -0.50 -0.11 0.00 -2.27 0.00 0.00 64.05 61.30 1wa3 n THR 71 Cb 0.47 1.03 -0.08 0.00 -2.10 0.00 0.00 70.33 69.65 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 -0.26 -0.05 0.33 3.42 1.04 -1.26 -5.04 113.70 111.88 1wa3 s SER 72 Ca 0.02 -0.24 0.02 0.00 0.48 0.00 0.00 55.95 56.23 1wa3 s SER 72 Cb 0.01 0.31 0.61 0.00 0.10 0.00 0.00 66.02 67.05 1wa3 s SER 72 CO 0.02 -0.55 1.95 0.58 0.98 0.00 0.00 173.24 176.22 1wa3 h VAL 73 N 3.47 1.08 -0.27 5.02 2.07 -1.96 -1.73 116.25 123.93 1wa3 h VAL 73 Ca -0.32 -0.31 0.05 0.00 0.82 0.00 0.00 66.70 66.94 1wa3 h VAL 73 Cb 1.19 0.08 -0.05 0.00 -1.52 0.00 0.00 31.29 30.99 1wa3 h VAL 73 CO 0.46 0.17 -0.07 -0.08 0.02 0.00 0.00 177.57 178.07 1wa3 h GLU 74 N 0.92 -0.01 -0.50 1.57 4.81 -1.99 0.42 114.58 119.80 1wa3 h GLU 74 Ca 0.33 0.00 0.04 0.00 -0.13 0.00 0.00 59.36 59.60 1wa3 h GLU 74 Cb 0.14 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 29.49 1wa3 h GLU 74 CO -0.11 -0.00 0.27 1.96 -0.73 0.00 0.00 179.01 180.40 1wa3 h GLN 75 N -0.01 0.51 -0.92 1.92 4.20 -1.87 -2.45 115.11 116.49 1wa3 h GLN 75 Ca 0.13 -0.03 0.01 0.00 0.06 0.00 0.00 58.65 58.82 1wa3 h GLN 75 Cb 0.20 -0.12 -0.05 0.00 0.30 0.00 0.00 27.48 27.82 1wa3 h GLN 75 CO -0.28 0.34 0.61 0.00 -0.67 0.00 0.00 178.83 178.83 1wa3 h ARG 77 N 1.25 0.39 -0.72 0.00 2.43 0.06 -0.91 114.38 116.88 1wa3 h ARG 77 Ca 0.34 -0.10 -0.01 0.00 -0.81 0.00 0.00 59.98 59.40 1wa3 h ARG 77 Cb -0.14 -0.05 -0.03 0.00 -0.42 0.00 0.00 29.97 29.32 1wa3 h ARG 77 CO -0.07 0.50 0.42 0.87 -1.51 0.00 0.00 179.97 180.18 1wa3 h LYS 78 N 0.21 0.98 -0.11 0.20 1.57 -1.25 -0.49 116.57 117.68 1wa3 h LYS 78 Ca 0.07 -0.10 0.03 0.00 -1.87 0.00 0.00 60.65 58.78 1wa3 h LYS 78 Cb 0.29 -0.20 -0.03 0.00 0.08 0.00 0.00 32.23 32.38 1wa3 h LYS 78 CO 0.00 0.71 -0.05 0.00 -0.57 0.00 0.00 179.45 179.54 1wa3 h ALA 79 N 1.22 0.05 -0.28 3.86 0.00 -1.01 -2.00 119.26 121.10 1wa3 h ALA 79 Ca 0.26 0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.20 1wa3 h ALA 79 Cb -0.01 0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 1wa3 h ALA 79 CO -0.05 -0.51 0.13 0.28 0.00 0.00 0.00 179.25 179.11 1wa3 h VAL 80 N -0.04 1.15 -0.74 0.00 2.07 -0.87 -1.54 116.25 116.28 1wa3 h VAL 80 Ca 0.06 -0.43 0.12 0.00 0.82 0.00 0.00 66.70 67.27 1wa3 h VAL 80 Cb 0.13 0.93 -0.05 0.00 -1.52 0.00 0.00 31.29 30.78 1wa3 h VAL 80 CO -0.14 0.15 0.49 -0.33 0.02 0.00 0.00 177.57 177.76 1wa3 h GLU 81 N 0.31 0.52 -0.00 1.57 5.08 -1.03 -1.81 114.58 119.22 1wa3 h GLU 81 Ca 0.09 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.42 1wa3 h GLU 81 Cb 0.12 -0.12 0.00 0.00 0.50 0.00 0.00 28.75 29.25 1wa3 h GLU 81 CO -0.01 0.34 -0.08 0.43 -1.00 0.00 0.00 179.01 178.69 1wa3 n SER 82 N -4.49 0.47 0.00 1.42 7.64 -0.76 -4.93 113.62 112.97 1wa3 n SER 82 Ca 0.13 -0.68 0.00 0.00 1.01 0.00 0.00 58.87 59.33 1wa3 n SER 82 Cb 0.43 -0.07 0.00 0.00 -1.01 0.00 0.00 64.21 63.56 1wa3 n SER 82 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1wa3 n GLY 83 N 1.24 1.16 3.75 0.23 0.00 -0.68 -3.48 105.19 107.40 1wa3 n GLY 83 Ca 0.16 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.76 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 -1.56 2.40 1.01 4.61 0.00 -0.62 -4.88 120.51 121.46 1wa3 n ALA 84 Ca 0.00 0.36 0.11 0.00 0.00 0.00 0.00 53.44 53.91 1wa3 n ALA 84 Cb 0.00 -2.44 -0.04 0.00 0.00 0.00 0.00 19.45 16.98 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 1.49 0.68 -3.45 0.00 1.02 0.25 -4.72 120.64 115.91 1wa3 n GLU 85 Ca 0.06 -0.56 -0.12 0.00 -0.02 0.00 0.00 57.16 56.51 1wa3 n GLU 85 Cb 0.37 -1.49 -0.03 0.00 -0.02 0.00 0.00 31.44 30.28 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 -2.70 -0.53 -0.03 -0.32 -0.12 -1.26 -4.38 117.98 108.63 1wa3 s PHE 86 Ca 0.14 0.44 0.03 0.00 -0.05 0.00 0.00 56.93 57.49 1wa3 s PHE 86 Cb 0.17 0.53 0.00 0.00 -0.63 0.00 0.00 43.02 43.10 1wa3 s PHE 86 CO 0.70 -0.77 -0.12 0.42 -0.05 0.00 0.00 175.22 175.40 1wa3 s ILE 87 N -3.27 0.99 0.04 -4.49 -1.09 -0.33 -1.21 121.20 111.84 1wa3 s ILE 87 Ca -0.00 -0.47 0.05 0.00 -2.23 0.00 0.00 60.65 58.00 1wa3 s ILE 87 Cb -0.01 -0.87 -0.02 0.00 -1.58 0.00 0.00 42.46 39.98 1wa3 s ILE 87 CO -0.09 0.30 -0.16 -0.69 -1.23 0.00 0.00 174.94 173.07 1wa3 s VAL 88 N 0.14 1.25 0.08 2.92 1.01 0.11 -0.79 120.40 125.12 1wa3 s VAL 88 Ca -0.03 -1.03 0.02 0.00 0.00 0.00 0.00 61.98 60.93 1wa3 s VAL 88 Cb -0.09 -1.12 -0.04 0.00 0.00 0.00 0.00 36.38 35.13 1wa3 s VAL 88 CO 0.01 0.07 -0.07 -0.94 0.00 0.00 0.00 175.10 174.17 1wa3 s SER 89 N -1.12 1.08 0.51 3.32 1.04 -1.03 -2.60 113.70 114.90 1wa3 s SER 89 Ca 0.03 -0.87 0.31 0.00 0.48 0.00 0.00 55.95 55.91 1wa3 s SER 89 Cb -0.08 0.07 1.17 0.00 0.10 0.00 0.00 66.02 67.29 1wa3 s SER 89 CO 0.01 -0.38 1.90 1.55 0.98 0.00 0.00 173.24 177.31 1wa3 h PRO 90 N 3.42 0.00 0.00 4.02 0.13 -1.90 -2.08 132.00 135.60 1wa3 h PRO 90 Ca -0.36 0.00 -0.59 0.00 -0.87 0.00 0.00 66.00 64.19 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 0.57 0.00 -0.49 -2.39 -0.23 0.00 0.00 178.00 175.47 1wa3 n HIS 91 N -3.02 0.21 -3.53 1.56 1.44 -1.25 -4.20 115.22 106.43 1wa3 n HIS 91 Ca 0.01 -2.74 -0.41 0.00 -2.01 0.00 0.00 57.72 52.58 1wa3 n HIS 91 Cb 0.34 -0.03 -0.11 0.00 0.12 0.00 0.00 29.99 30.32 1wa3 n HIS 91 CO 0.00 0.00 0.00 -1.17 -2.81 0.00 0.00 176.34 172.36 1wa3 s LEU 92 N 0.00 4.58 -0.30 2.39 2.96 -0.81 -1.42 118.68 126.09 1wa3 s LEU 92 Ca 0.20 -0.48 -0.01 0.00 -0.22 0.00 0.00 54.13 53.62 1wa3 s LEU 92 Cb 0.01 -2.14 0.05 0.00 0.50 0.00 0.00 46.19 44.62 1wa3 s LEU 92 CO 0.14 -0.26 -0.01 -0.62 -1.32 0.00 0.00 176.35 174.28 1wa3 s ASP 93 N 1.71 4.85 0.40 3.68 2.15 -1.26 -4.99 116.67 123.21 1wa3 s ASP 93 Ca 0.06 -1.29 0.08 0.00 0.43 0.00 0.00 52.55 51.83 1wa3 s ASP 93 Cb -0.18 -1.70 0.83 0.00 -0.30 0.00 0.00 42.92 41.57 1wa3 s ASP 93 CO 0.10 -0.25 1.98 -0.08 -0.17 0.00 0.00 175.17 176.75 1wa3 h GLU 94 N 7.97 0.37 -0.27 4.34 4.22 -1.99 -1.50 114.58 127.72 1wa3 h GLU 94 Ca -0.21 -0.05 -0.19 0.00 0.08 0.00 0.00 59.36 58.98 1wa3 h GLU 94 Cb 1.06 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 30.24 1wa3 h GLU 94 CO 0.53 0.36 -0.59 0.93 -2.18 0.00 0.00 179.01 178.06 1wa3 h GLU 95 N 0.36 0.87 -0.41 1.92 5.08 -1.99 -2.13 114.58 118.28 1wa3 h GLU 95 Ca 0.09 -0.58 -0.14 0.00 -1.00 0.00 0.00 59.36 57.72 1wa3 h GLU 95 Cb 0.18 0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.50 1wa3 h GLU 95 CO -0.00 1.21 -0.30 0.82 -1.00 0.00 0.00 179.01 179.74 1wa3 h ILE 96 N 0.65 1.27 -0.31 3.13 2.04 -1.92 -1.37 117.51 121.00 1wa3 h ILE 96 Ca 0.00 -1.47 0.05 0.00 1.00 0.00 0.00 64.86 64.44 1wa3 h ILE 96 Cb 1.20 1.30 -0.04 0.00 -0.74 0.00 0.00 36.82 38.55 1wa3 h ILE 96 CO 0.13 0.50 0.05 -1.28 0.00 0.00 0.00 178.15 177.55 1wa3 h SER 97 N 0.76 -0.01 -0.74 1.72 0.87 -1.21 0.12 113.55 115.05 1wa3 h SER 97 Ca 0.08 0.05 -0.05 0.00 -1.23 0.00 0.00 61.79 60.64 1wa3 h SER 97 Cb 0.89 0.08 -0.03 0.00 -0.44 0.00 0.00 62.40 62.89 1wa3 h SER 97 CO 0.08 0.03 0.25 -0.61 -0.53 0.00 0.00 176.83 176.06 1wa3 h GLN 98 N 0.16 1.14 -0.08 2.24 -0.00 -1.32 0.44 115.11 117.69 1wa3 h GLN 98 Ca 0.15 -0.23 -0.01 0.00 -0.00 0.00 0.00 58.65 58.56 1wa3 h GLN 98 Cb 0.16 -0.17 -0.00 0.00 0.00 0.00 0.00 27.48 27.47 1wa3 h GLN 98 CO -0.20 0.96 0.03 0.35 0.00 0.00 0.00 178.83 179.97 1wa3 h PHE 99 N 1.09 0.13 -0.84 3.99 3.57 -0.65 -0.69 116.94 123.54 1wa3 h PHE 99 Ca 0.24 -0.01 -0.01 0.00 3.53 0.00 0.00 57.97 61.73 1wa3 h PHE 99 Cb 0.28 -0.04 -0.04 0.00 2.79 0.00 0.00 35.95 38.94 1wa3 h PHE 99 CO 0.02 0.26 0.50 0.00 -2.23 0.00 0.00 178.31 176.86 1wa3 h LYS 101 N 1.15 -0.78 -0.02 0.00 3.64 -0.68 0.20 116.57 120.08 1wa3 h LYS 101 Ca 0.30 0.05 0.01 0.00 -1.27 0.00 0.00 60.65 59.74 1wa3 h LYS 101 Cb -0.04 0.18 -0.00 0.00 -0.41 0.00 0.00 32.23 31.96 1wa3 h LYS 101 CO -0.06 -0.52 0.02 1.49 -2.27 0.00 0.00 179.45 178.12 1wa3 h GLU 102 N -0.81 0.00 -0.00 1.90 4.81 -0.73 -2.20 114.58 117.55 1wa3 h GLU 102 Ca -0.03 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.20 1wa3 h GLU 102 Cb 0.76 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.14 1wa3 h GLU 102 CO -0.19 0.00 -0.55 1.63 -0.73 0.00 0.00 179.01 179.17 1wa3 n LYS 103 N -3.93 0.30 -2.70 1.92 4.76 -0.40 -4.96 118.16 113.14 1wa3 n LYS 103 Ca -0.02 -0.20 -0.14 0.00 -2.87 0.00 0.00 58.31 55.07 1wa3 n LYS 103 Cb 0.11 -1.50 0.02 0.00 -1.84 0.00 0.00 35.03 31.83 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 1.46 -0.09 3.64 0.72 0.00 -0.04 -5.03 105.19 105.86 1wa3 n GLY 104 Ca 0.07 -0.21 -0.35 0.00 0.00 0.00 0.00 46.02 45.53 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 -2.92 4.09 0.08 1.61 1.01 -0.62 -5.05 120.40 118.59 1wa3 s VAL 105 Ca 0.18 -0.33 -0.31 0.00 0.00 0.00 0.00 61.98 61.52 1wa3 s VAL 105 Cb -0.08 -2.71 -0.07 0.00 0.00 0.00 0.00 36.38 33.53 1wa3 s VAL 105 CO 0.22 0.60 1.37 0.12 0.00 0.00 0.00 175.10 177.41 1wa3 s PHE 106 N -0.83 3.16 -0.11 5.22 5.36 -1.26 -4.49 117.98 125.03 1wa3 s PHE 106 Ca 0.13 0.96 0.03 0.00 -0.96 0.00 0.00 56.93 57.08 1wa3 s PHE 106 Cb -0.11 -3.64 0.01 0.00 -0.34 0.00 0.00 43.02 38.93 1wa3 s PHE 106 CO 0.02 -2.27 -0.21 -0.47 -1.46 0.00 0.00 175.22 170.83 1wa3 s TYR 107 N 1.45 2.44 -0.38 10.12 5.04 -1.26 -1.19 117.35 133.56 1wa3 s TYR 107 Ca 0.64 -1.08 0.00 0.00 -2.44 0.00 0.00 57.07 54.19 1wa3 s TYR 107 Cb -0.34 -1.66 0.11 0.00 0.35 0.00 0.00 41.96 40.41 1wa3 s TYR 107 CO 0.29 -0.47 0.14 1.41 -1.34 0.00 0.00 175.55 175.58 1wa3 s MET 108 N 0.58 1.77 0.65 4.97 -2.45 0.03 -4.99 119.30 119.86 1wa3 s MET 108 Ca -0.14 -1.86 -0.11 0.00 -1.25 0.00 0.00 55.69 52.33 1wa3 s MET 108 Cb -0.17 -3.41 -0.02 0.00 1.25 0.00 0.00 34.83 32.48 1wa3 s MET 108 CO 0.04 -1.01 1.05 -1.25 1.05 0.00 0.00 175.02 174.89 1wa3 s PRO 109 N 1.01 3.24 -0.13 4.11 0.04 -1.26 -2.46 135.00 139.54 1wa3 s PRO 109 Ca 0.10 0.90 -0.09 0.00 0.04 0.00 0.00 61.00 61.95 1wa3 s PRO 109 Cb -0.21 -2.03 -0.04 0.00 0.04 0.00 0.00 34.50 32.25 1wa3 s PRO 109 CO -0.06 -0.86 0.17 0.20 0.04 0.00 0.00 177.00 176.49 1wa3 s GLY 110 N -3.82 2.16 0.20 0.56 0.00 -0.51 -1.21 107.32 104.71 1wa3 s GLY 110 Ca 0.57 -0.60 0.05 0.00 0.00 0.00 0.00 44.72 44.75 1wa3 s GLY 110 CO 0.52 -0.18 -0.09 -1.34 0.00 0.00 0.00 173.10 172.02 1wa3 s VAL 111 N -0.65 1.37 0.00 1.40 -7.23 -0.14 -1.92 120.40 113.23 1wa3 s VAL 111 Ca 0.14 -2.11 0.00 0.00 -1.81 0.00 0.00 61.98 58.20 1wa3 s VAL 111 Cb -0.12 -2.09 0.00 0.00 0.56 0.00 0.00 36.38 34.72 1wa3 s VAL 111 CO 0.04 -0.55 0.01 0.80 -0.31 0.00 0.00 175.10 175.08 1wa3 n MET 112 N -0.35 0.66 -4.07 4.82 1.56 -1.26 -1.96 117.12 116.51 1wa3 n MET 112 Ca -0.08 -0.01 -0.10 0.00 -0.27 0.00 0.00 57.70 57.25 1wa3 n MET 112 Cb 0.62 -0.14 -0.11 0.00 2.15 0.00 0.00 33.22 35.74 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 -0.10 0.37 0.40 1.12 -4.23 -1.26 -5.04 115.64 106.91 1wa3 s THR 113 Ca 0.00 -1.45 0.12 0.00 -1.18 0.00 0.00 61.69 59.18 1wa3 s THR 113 Cb 0.00 -1.04 0.33 0.00 1.34 0.00 0.00 72.50 73.13 1wa3 s THR 113 CO 0.00 -0.71 1.93 -0.65 -0.54 0.00 0.00 174.62 174.65 1wa3 h PRO 114 N 3.78 0.52 -0.34 3.99 0.11 -2.00 0.31 132.00 138.38 1wa3 h PRO 114 Ca -0.34 -0.03 -0.17 0.00 0.11 0.00 0.00 66.00 65.56 1wa3 h PRO 114 Cb 1.18 -0.12 -0.00 0.00 0.11 0.00 0.00 31.00 32.17 1wa3 h PRO 114 CO 0.54 0.34 -0.47 1.15 -0.21 0.00 0.00 178.00 179.35 1wa3 h THR 115 N 0.53 1.27 -0.48 -1.15 2.02 -1.99 -0.16 112.91 112.95 1wa3 h THR 115 Ca 0.35 -1.65 -0.01 0.00 0.77 0.00 0.00 66.41 65.88 1wa3 h THR 115 Cb 0.64 1.50 -0.02 0.00 -1.74 0.00 0.00 68.15 68.53 1wa3 h THR 115 CO -0.12 0.54 0.26 -0.33 0.37 0.00 0.00 175.52 176.24 1wa3 h GLU 116 N 0.72 0.67 -0.41 6.66 5.08 -1.88 -2.17 114.58 123.26 1wa3 h GLU 116 Ca 0.04 -0.08 0.03 0.00 -1.00 0.00 0.00 59.36 58.34 1wa3 h GLU 116 Cb 1.07 -0.13 -0.03 0.00 0.50 0.00 0.00 28.75 30.16 1wa3 h GLU 116 CO 0.11 0.54 0.22 1.25 -1.00 0.00 0.00 179.01 180.12 1wa3 h LEU 117 N 0.63 0.33 -0.36 1.33 6.46 -0.72 -0.98 115.31 121.99 1wa3 h LEU 117 Ca 0.17 0.01 -0.01 0.00 -0.12 0.00 0.00 57.88 57.93 1wa3 h LEU 117 Cb 0.07 -0.05 -0.02 0.00 -0.73 0.00 0.00 40.66 39.93 1wa3 h LEU 117 CO -0.03 0.24 0.19 0.58 -0.62 0.00 0.00 178.44 178.80 1wa3 h VAL 118 N 0.44 1.15 -0.47 1.05 2.07 -0.94 -0.47 116.25 119.08 1wa3 h VAL 118 Ca 0.17 -0.42 0.07 0.00 0.82 0.00 0.00 66.70 67.33 1wa3 h VAL 118 Cb 0.05 0.77 -0.06 0.00 -1.52 0.00 0.00 31.29 30.54 1wa3 h VAL 118 CO -0.10 0.16 0.14 0.50 0.02 0.00 0.00 177.57 178.28 1wa3 h LYS 119 N 0.46 0.28 -0.44 1.57 3.64 -1.21 -1.07 116.57 119.80 1wa3 h LYS 119 Ca 0.13 -0.02 0.06 0.00 -1.27 0.00 0.00 60.65 59.55 1wa3 h LYS 119 Cb 0.09 -0.06 -0.05 0.00 -0.41 0.00 0.00 32.23 31.79 1wa3 h LYS 119 CO -0.02 0.19 0.15 0.00 -2.27 0.00 0.00 179.45 177.50 1wa3 h ALA 120 N 1.33 0.52 -0.51 5.00 0.00 -0.86 -1.45 119.26 123.29 1wa3 h ALA 120 Ca 0.23 0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.18 1wa3 h ALA 120 Cb 0.26 0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.06 1wa3 h ALA 120 CO -0.26 -0.24 0.28 0.52 0.00 0.00 0.00 179.25 179.55 1wa3 h MET 121 N 0.31 0.70 0.00 0.00 2.86 -0.55 -0.84 114.93 117.41 1wa3 h MET 121 Ca 0.21 -0.07 -0.02 0.00 -2.06 0.00 0.00 59.70 57.75 1wa3 h MET 121 Cb 0.21 -0.14 -0.00 0.00 0.06 0.00 0.00 31.60 31.72 1wa3 h MET 121 CO -0.22 0.52 -0.12 0.87 1.06 0.00 0.00 176.91 179.03 1wa3 h LYS 122 N 0.71 0.00 -0.08 1.72 1.57 -0.66 -1.31 116.57 118.52 1wa3 h LYS 122 Ca 0.18 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.96 1wa3 h LYS 122 Cb 0.02 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.33 1wa3 h LYS 122 CO -0.03 0.12 0.00 1.28 -0.57 0.00 0.00 179.45 180.24 1wa3 n LEU 123 N -3.26 1.06 0.00 2.94 4.77 -0.44 -4.93 117.00 117.15 1wa3 n LEU 123 Ca 0.00 -0.42 0.00 0.00 -0.03 0.00 0.00 56.01 55.57 1wa3 n LEU 123 Cb 0.37 -0.05 0.00 0.00 -2.33 0.00 0.00 43.42 41.42 1wa3 n LEU 123 CO 0.31 0.21 0.00 0.61 -1.33 0.00 0.00 177.39 177.18 1wa3 n GLY 124 N 1.05 0.91 3.74 -0.72 0.00 -0.49 -5.02 105.19 104.65 1wa3 n GLY 124 Ca 0.17 -0.01 -0.36 0.00 0.00 0.00 0.00 46.02 45.82 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 3.47 0.00 1.61 3.76 -0.48 -4.95 115.29 116.70 1wa3 s HIS 125 Ca 0.00 0.61 0.00 0.00 -0.15 0.00 0.00 55.06 55.52 1wa3 s HIS 125 Cb 0.00 -2.33 0.00 0.00 1.11 0.00 0.00 32.58 31.36 1wa3 s HIS 125 CO 0.00 0.26 0.00 0.25 -0.85 0.00 0.00 174.74 174.40 1wa3 n THR 126 N 3.47 0.00 -3.77 1.30 -2.24 -1.26 -3.59 114.28 108.19 1wa3 n THR 126 Ca -0.12 -0.40 -0.37 0.00 -2.27 0.00 0.00 64.05 60.89 1wa3 n THR 126 Cb 0.52 0.94 -0.13 0.00 -2.10 0.00 0.00 70.33 69.57 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 -0.98 4.07 -0.07 2.28 1.01 -1.26 -0.62 121.20 125.63 1wa3 s ILE 127 Ca 0.00 -0.43 0.03 0.00 0.00 0.00 0.00 60.65 60.25 1wa3 s ILE 127 Cb 0.00 -2.98 0.01 0.00 0.01 0.00 0.00 42.46 39.50 1wa3 s ILE 127 CO 0.00 0.24 -0.15 -0.76 0.00 0.00 0.00 174.94 174.26 1wa3 s LEU 128 N 1.55 1.78 0.16 2.97 2.01 -0.10 -4.55 118.68 122.50 1wa3 s LEU 128 Ca 0.05 -0.35 -0.31 0.00 0.01 0.00 0.00 54.13 53.53 1wa3 s LEU 128 Cb -0.16 -0.94 -0.09 0.00 0.01 0.00 0.00 46.19 45.01 1wa3 s LEU 128 CO 0.02 0.08 1.40 -0.75 1.01 0.00 0.00 176.35 178.12 1wa3 s LYS 129 N 0.47 4.31 -0.39 1.70 2.20 -0.35 -0.72 119.74 126.96 1wa3 s LYS 129 Ca -0.13 2.14 -0.10 0.00 -0.36 0.00 0.00 55.97 57.52 1wa3 s LYS 129 Cb -0.15 -3.20 0.04 0.00 -1.51 0.00 0.00 37.83 33.01 1wa3 s LYS 129 CO 0.04 -0.42 0.22 -1.17 -0.36 0.00 0.00 175.35 173.66 1wa3 s LEU 130 N 0.63 4.82 -0.04 5.43 2.96 -0.76 -0.97 118.68 130.75 1wa3 s LEU 130 Ca 0.63 -1.14 -0.01 0.00 -0.22 0.00 0.00 54.13 53.38 1wa3 s LEU 130 Cb -0.38 -2.01 0.03 0.00 0.50 0.00 0.00 46.19 44.33 1wa3 s LEU 130 CO 0.34 -0.43 0.09 0.12 -1.32 0.00 0.00 176.35 175.15 1wa3 s PHE 131 N 1.51 -0.06 -0.16 5.38 5.36 -0.83 -1.30 117.98 127.89 1wa3 s PHE 131 Ca 0.02 0.31 -0.20 0.00 -0.96 0.00 0.00 56.93 56.10 1wa3 s PHE 131 Cb -0.20 -0.18 -0.03 0.00 -0.34 0.00 0.00 43.02 42.26 1wa3 s PHE 131 CO 0.05 -0.14 0.60 -1.25 -1.46 0.00 0.00 175.22 173.02 1wa3 s PRO 132 N 1.23 4.28 0.24 10.12 0.04 -1.26 -4.33 135.00 145.31 1wa3 s PRO 132 Ca -0.08 0.61 -0.06 0.00 0.04 0.00 0.00 61.00 61.51 1wa3 s PRO 132 Cb -0.12 -3.52 0.34 0.00 0.04 0.00 0.00 34.50 31.24 1wa3 s PRO 132 CO -0.04 -0.08 1.82 0.78 0.04 0.00 0.00 177.00 179.52 1wa3 h GLY 133 N 7.57 1.22 1.73 0.56 0.00 -0.40 -0.81 103.07 112.94 1wa3 h GLY 133 Ca -0.36 -0.33 0.02 0.00 0.00 0.00 0.00 47.33 46.66 1wa3 h GLY 133 CO 0.76 0.18 0.12 1.05 0.00 0.00 0.00 176.54 178.66 1wa3 h GLU 134 N 0.83 0.00 0.03 4.80 4.11 -1.42 0.86 114.58 123.79 1wa3 h GLU 134 Ca 0.37 0.00 -0.19 0.00 0.07 0.00 0.00 59.36 59.61 1wa3 h GLU 134 Cb 0.26 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.49 1wa3 h GLU 134 CO -0.21 0.00 -1.01 0.28 0.07 0.00 0.00 179.01 178.14 1wa3 h VAL 135 N 0.00 1.14 0.12 -1.06 2.07 -1.46 -3.41 116.25 113.65 1wa3 h VAL 135 Ca 0.03 -2.27 -0.33 0.00 0.82 0.00 0.00 66.70 64.94 1wa3 h VAL 135 Cb 0.27 2.62 -0.01 0.00 -1.52 0.00 0.00 31.29 32.64 1wa3 h VAL 135 CO -0.00 0.49 -1.77 1.62 0.02 0.00 0.00 177.57 177.92 1wa3 h VAL 136 N -0.81 0.87 0.00 2.57 3.04 -1.34 -3.51 116.25 117.06 1wa3 h VAL 136 Ca -0.26 -2.56 0.00 0.00 -1.01 0.00 0.00 66.70 62.87 1wa3 h VAL 136 Cb 1.35 2.61 0.00 0.00 -2.01 0.00 0.00 31.29 33.25 1wa3 h VAL 136 CO -0.09 0.80 0.00 0.61 -1.01 0.00 0.00 177.57 177.88 1wa3 n GLY 137 N 1.81 -1.26 0.33 3.17 0.00 0.28 -3.63 105.19 105.89 1wa3 n GLY 137 Ca -0.24 -1.60 0.20 0.00 0.00 0.00 0.00 46.02 44.38 1wa3 n GLY 137 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wa3 h PRO 138 N 0.00 0.00 -0.45 1.61 0.13 -1.93 -1.86 132.00 129.50 1wa3 h PRO 138 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.13 1wa3 h PRO 138 Cb 0.00 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.11 1wa3 h PRO 138 CO 0.00 0.00 0.30 1.96 -0.23 0.00 0.00 178.00 180.03 1wa3 h GLN 139 N 0.00 0.60 0.10 0.86 7.50 -1.99 -0.89 115.11 121.29 1wa3 h GLN 139 Ca 0.00 -0.04 -0.00 0.00 0.50 0.00 0.00 58.65 59.11 1wa3 h GLN 139 Cb 0.05 -0.13 0.00 0.00 0.05 0.00 0.00 27.48 27.45 1wa3 h GLN 139 CO -0.00 0.39 -0.05 0.35 -1.50 0.00 0.00 178.83 178.03 1wa3 h PHE 140 N 0.61 -0.12 -0.55 2.96 3.57 -1.40 -0.50 116.94 121.52 1wa3 h PHE 140 Ca 0.17 -0.00 0.10 0.00 3.53 0.00 0.00 57.97 61.77 1wa3 h PHE 140 Cb -0.07 0.04 -0.08 0.00 2.79 0.00 0.00 35.95 38.63 1wa3 h PHE 140 CO -0.00 0.13 0.06 0.28 -2.23 0.00 0.00 178.31 176.56 1wa3 h VAL 141 N -0.36 0.63 -0.72 1.41 2.07 -1.52 -1.14 116.25 116.62 1wa3 h VAL 141 Ca -0.01 -0.06 -0.04 0.00 0.82 0.00 0.00 66.70 67.40 1wa3 h VAL 141 Cb 0.30 0.42 -0.03 0.00 -1.52 0.00 0.00 31.29 30.47 1wa3 h VAL 141 CO 0.02 0.03 0.29 0.11 0.02 0.00 0.00 177.57 178.05 1wa3 h LYS 142 N 0.19 1.06 -0.00 1.57 1.57 -1.09 -2.65 116.57 117.22 1wa3 h LYS 142 Ca 0.28 -0.19 -0.05 0.00 -1.87 0.00 0.00 60.65 58.82 1wa3 h LYS 142 Cb 0.42 -0.18 -0.01 0.00 0.08 0.00 0.00 32.23 32.55 1wa3 h LYS 142 CO -0.41 0.87 -0.23 0.00 -0.57 0.00 0.00 179.45 179.11 1wa3 h ALA 143 N 1.14 1.61 0.00 3.86 0.00 -0.36 -2.59 119.26 122.92 1wa3 h ALA 143 Ca 0.24 -0.21 0.00 0.00 0.00 0.00 0.00 54.91 54.94 1wa3 h ALA 143 Cb 0.20 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.95 1wa3 h ALA 143 CO -0.02 0.29 0.00 0.52 0.00 0.00 0.00 179.25 180.04 1wa3 h MET 144 N 0.01 0.00 0.00 0.00 2.86 -0.87 -3.24 114.93 113.69 1wa3 h MET 144 Ca -0.00 0.00 -0.03 0.00 -2.06 0.00 0.00 59.70 57.61 1wa3 h MET 144 Cb 0.41 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 32.07 1wa3 h MET 144 CO 0.03 0.00 -0.12 -0.22 1.06 0.00 0.00 176.91 177.66 1wa3 h LYS 145 N 0.00 0.00 0.31 1.72 3.64 -1.34 0.12 116.57 121.03 1wa3 h LYS 145 Ca 0.00 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.36 1wa3 h LYS 145 Cb 0.72 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.55 1wa3 h LYS 145 CO 0.00 0.12 -0.15 0.78 -2.27 0.00 0.00 179.45 177.93 1wa3 h GLY 146 N 0.56 -0.44 2.00 5.01 0.00 -1.73 -3.11 103.07 105.35 1wa3 h GLY 146 Ca -0.00 0.16 -0.14 0.00 0.00 0.00 0.00 47.33 47.35 1wa3 h GLY 146 CO 0.02 -0.16 -0.66 -0.56 0.00 0.00 0.00 176.54 175.17 1wa3 h PRO 147 N -0.60 0.00 -2.08 4.80 0.13 -1.76 -3.39 132.00 129.09 1wa3 h PRO 147 Ca -0.04 0.00 -0.52 0.00 -0.87 0.00 0.00 66.00 64.57 1wa3 h PRO 147 Cb 0.32 0.00 -0.40 0.00 0.13 0.00 0.00 31.00 31.05 1wa3 h PRO 147 CO 0.07 0.66 -1.03 1.19 -0.23 0.00 0.00 178.00 178.67 1wa3 n PHE 148 N -3.54 1.25 0.58 1.56 0.99 0.42 -4.96 117.46 113.77 1wa3 n PHE 148 Ca -0.00 -3.86 0.07 0.00 -0.00 0.00 0.00 57.45 53.66 1wa3 n PHE 148 Cb 0.70 -0.44 0.33 0.00 -1.00 0.00 0.00 39.48 39.07 1wa3 n PHE 148 CO 0.00 0.00 0.00 -0.35 -0.00 0.00 0.00 176.76 176.41 1wa3 n PRO 149 N 0.26 0.12 0.00 -1.08 -0.04 -1.18 -2.98 135.00 130.11 1wa3 n PRO 149 Ca 0.26 0.20 0.08 0.00 -0.04 0.00 0.00 63.50 64.00 1wa3 n PRO 149 Cb 0.57 -1.50 0.02 0.00 -0.04 0.00 0.00 33.50 32.55 1wa3 n PRO 149 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 1wa3 n ASN 150 N -1.37 1.89 -4.75 3.54 3.02 -1.26 -4.93 115.26 111.39 1wa3 n ASN 150 Ca 0.05 -1.44 -0.40 0.00 -0.03 0.00 0.00 54.58 52.76 1wa3 n ASN 150 Cb 0.13 0.32 -0.05 0.00 -0.61 0.00 0.00 39.78 39.57 1wa3 n ASN 150 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 1wa3 s VAL 151 N -1.76 3.71 -0.21 2.41 1.01 -1.16 -4.96 120.40 119.44 1wa3 s VAL 151 Ca 0.16 1.69 -0.02 0.00 0.00 0.00 0.00 61.98 63.80 1wa3 s VAL 151 Cb 0.13 -4.08 0.01 0.00 0.00 0.00 0.00 36.38 32.44 1wa3 s VAL 151 CO 0.35 0.39 -0.09 -0.54 0.00 0.00 0.00 175.10 175.21 1wa3 s LYS 152 N -1.24 3.18 0.08 2.72 1.02 0.21 -5.03 119.74 120.68 1wa3 s LYS 152 Ca 0.44 -0.74 0.01 0.00 0.02 0.00 0.00 55.97 55.71 1wa3 s LYS 152 Cb -0.30 -2.88 -0.04 0.00 -0.52 0.00 0.00 37.83 34.09 1wa3 s LYS 152 CO 0.38 -0.23 0.18 -0.06 -0.92 0.00 0.00 175.35 174.69 1wa3 s PHE 153 N 1.40 3.40 -0.49 3.18 0.40 -1.26 -0.92 117.98 123.69 1wa3 s PHE 153 Ca 0.05 0.17 0.03 0.00 -0.60 0.00 0.00 56.93 56.58 1wa3 s PHE 153 Cb -0.14 -1.70 0.14 0.00 0.51 0.00 0.00 43.02 41.83 1wa3 s PHE 153 CO -0.06 0.56 0.30 0.08 0.70 0.00 0.00 175.22 176.80 1wa3 s VAL 154 N -1.51 1.69 0.34 -0.44 1.01 0.10 -1.26 120.40 120.32 1wa3 s VAL 154 Ca 0.33 -2.97 -0.29 0.00 0.00 0.00 0.00 61.98 59.05 1wa3 s VAL 154 Cb -0.12 -2.16 -0.11 0.00 0.00 0.00 0.00 36.38 33.99 1wa3 s VAL 154 CO 0.26 -0.94 1.45 -2.16 0.00 0.00 0.00 175.10 173.70 1wa3 s PRO 155 N -0.09 4.20 0.01 2.72 0.04 -1.24 -1.82 135.00 138.82 1wa3 s PRO 155 Ca 0.21 2.44 0.01 0.00 0.04 0.00 0.00 61.00 63.70 1wa3 s PRO 155 Cb -0.18 -3.02 -0.01 0.00 0.04 0.00 0.00 34.50 31.34 1wa3 s PRO 155 CO -0.05 -0.44 -0.03 0.99 0.04 0.00 0.00 177.00 177.51 1wa3 s THR 156 N -0.85 0.20 0.00 1.26 2.01 -0.42 -0.78 115.64 117.07 1wa3 s THR 156 Ca 0.54 -0.30 0.00 0.00 0.31 0.00 0.00 61.69 62.24 1wa3 s THR 156 Cb -0.44 -0.21 0.00 0.00 0.01 0.00 0.00 72.50 71.85 1wa3 s THR 156 CO 0.56 -0.07 0.00 0.61 -0.69 0.00 0.00 174.62 175.03 1wa3 n GLY 157 N 2.68 1.35 2.26 4.40 0.00 -1.26 -0.04 105.19 114.57 1wa3 n GLY 157 Ca -0.15 -0.81 -0.02 0.00 0.00 0.00 0.00 46.02 45.04 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 0.55 3.74 -0.02 0.00 -1.26 -1.28 105.19 107.64 1wa3 n GLY 158 Ca 0.00 -0.29 -0.41 0.00 0.00 0.00 0.00 46.02 45.31 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 -1.90 3.32 0.31 1.61 1.01 -1.26 -4.86 120.40 118.63 1wa3 s VAL 159 Ca 0.00 1.09 -0.07 0.00 0.00 0.00 0.00 61.98 63.00 1wa3 s VAL 159 Cb 0.00 -3.69 0.00 0.00 0.00 0.00 0.00 36.38 32.69 1wa3 s VAL 159 CO 0.00 0.16 0.49 0.54 0.00 0.00 0.00 175.10 176.29 1wa3 s ASN 160 N 0.33 0.51 0.59 3.32 2.20 -1.26 -4.57 114.94 116.05 1wa3 s ASN 160 Ca 0.56 -1.29 0.34 0.00 -0.94 0.00 0.00 52.86 51.53 1wa3 s ASN 160 Cb -0.35 0.65 1.84 0.00 -2.00 0.00 0.00 41.25 41.39 1wa3 s ASN 160 CO 0.37 -1.28 2.20 -0.07 -2.94 0.00 0.00 177.10 175.39 1wa3 h LEU 161 N 2.16 0.00 0.00 3.54 3.38 -1.95 -0.59 115.31 121.85 1wa3 h LEU 161 Ca -0.28 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.64 1wa3 h LEU 161 Cb 1.24 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.99 1wa3 h LEU 161 CO 0.39 0.04 -0.57 0.44 0.09 0.00 0.00 178.44 178.82 1wa3 h ASP 162 N 0.00 0.00 0.00 -0.43 3.32 -1.98 -3.38 116.42 113.95 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 0.16 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.71 1wa3 h ASP 162 CO 0.01 0.19 -0.40 -0.46 -1.72 0.00 0.00 179.24 176.85 1wa3 n ASN 163 N -2.98 1.34 -0.28 6.45 0.23 -0.87 -4.77 115.26 114.38 1wa3 n ASN 163 Ca 0.01 -0.40 0.10 0.00 -0.53 0.00 0.00 54.58 53.75 1wa3 n ASN 163 Cb 0.62 1.03 0.25 0.00 -2.08 0.00 0.00 39.78 39.60 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 0.00 0.47 0.00 3.53 3.04 -1.31 -0.88 116.25 121.11 1wa3 h VAL 164 Ca 0.00 -0.11 -0.08 0.00 -1.01 0.00 0.00 66.70 65.50 1wa3 h VAL 164 Cb 0.08 0.12 -0.01 0.00 -2.01 0.00 0.00 31.29 29.47 1wa3 h VAL 164 CO 0.00 0.06 -0.40 0.00 -1.01 0.00 0.00 177.57 176.22 1wa3 h GLU 166 N 0.00 0.83 -0.08 0.00 4.57 -1.50 -1.76 114.58 116.64 1wa3 h GLU 166 Ca -0.00 -0.42 0.04 0.00 -1.18 0.00 0.00 59.36 57.79 1wa3 h GLU 166 Cb 0.79 0.01 -0.04 0.00 -0.16 0.00 0.00 28.75 29.34 1wa3 h GLU 166 CO 0.05 1.06 -0.16 -1.49 -1.18 0.00 0.00 179.01 177.29 1wa3 h TRP 167 N 0.68 -0.40 -0.76 0.92 4.06 -1.02 -2.31 115.95 117.12 1wa3 h TRP 167 Ca 0.06 0.02 0.00 0.00 2.06 0.00 0.00 58.89 61.03 1wa3 h TRP 167 Cb 0.93 0.19 -0.04 0.00 -1.00 0.00 0.00 29.16 29.25 1wa3 h TRP 167 CO 0.05 -0.23 0.49 0.74 -3.56 0.00 0.00 178.44 175.93 1wa3 h PHE 168 N -0.22 0.97 -0.11 0.49 -1.00 -1.37 -2.31 116.94 113.39 1wa3 h PHE 168 Ca 0.08 0.02 -0.01 0.00 2.81 0.00 0.00 57.97 60.86 1wa3 h PHE 168 Cb 0.33 -0.32 -0.01 0.00 3.61 0.00 0.00 35.95 39.56 1wa3 h PHE 168 CO -0.25 0.62 0.00 -0.22 -1.61 0.00 0.00 178.31 176.85 1wa3 h LYS 169 N 1.03 0.15 0.00 1.51 3.64 -1.05 -1.69 116.57 120.17 1wa3 h LYS 169 Ca 0.28 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.64 1wa3 h LYS 169 Cb -0.10 -0.03 0.00 0.00 -0.41 0.00 0.00 32.23 31.69 1wa3 h LYS 169 CO -0.06 0.17 0.00 0.00 -2.27 0.00 0.00 179.45 177.29 1wa3 n ALA 170 N -2.51 1.98 -0.16 5.00 0.00 -0.88 -4.91 120.51 119.03 1wa3 n ALA 170 Ca -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.36 1wa3 n ALA 170 Cb 0.14 -1.35 0.00 0.00 0.00 0.00 0.00 19.45 18.24 1wa3 n ALA 170 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1wa3 n GLY 171 N 0.71 1.22 3.85 0.00 0.00 -0.63 -4.59 105.19 105.75 1wa3 n GLY 171 Ca 0.05 -0.05 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 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 -2.05 4.72 -0.01 1.61 1.01 -1.23 -4.75 120.40 119.70 1wa3 s VAL 172 Ca 0.00 0.88 -0.22 0.00 0.00 0.00 0.00 61.98 62.64 1wa3 s VAL 172 Cb 0.00 -3.61 -0.21 0.00 0.00 0.00 0.00 36.38 32.55 1wa3 s VAL 172 CO 0.00 -0.17 1.12 0.25 0.00 0.00 0.00 175.10 176.30 1wa3 h LEU 173 N 2.30 0.36 -8.02 3.92 6.46 -1.52 -3.46 115.31 115.35 1wa3 h LEU 173 Ca -0.48 -0.71 0.02 0.00 -0.12 0.00 0.00 57.88 56.60 1wa3 h LEU 173 Cb 1.17 -0.11 -0.03 0.00 -0.73 0.00 0.00 40.66 40.97 1wa3 h LEU 173 CO 0.66 1.01 0.23 0.00 -0.62 0.00 0.00 178.44 179.72 1wa3 s ALA 174 N -3.41 -0.94 0.02 1.25 0.00 -1.24 -4.63 121.76 112.81 1wa3 s ALA 174 Ca -0.15 -0.54 0.04 0.00 0.00 0.00 0.00 51.96 51.31 1wa3 s ALA 174 Cb 0.03 0.79 -0.02 0.00 0.00 0.00 0.00 23.12 23.92 1wa3 s ALA 174 CO 0.77 -1.01 -0.11 0.14 0.00 0.00 0.00 175.76 175.55 1wa3 s VAL 175 N -3.24 0.88 -0.20 0.00 -7.23 -0.49 -3.58 120.40 106.53 1wa3 s VAL 175 Ca 0.14 -0.75 -0.14 0.00 -1.81 0.00 0.00 61.98 59.42 1wa3 s VAL 175 Cb -0.05 -0.79 -0.04 0.00 0.56 0.00 0.00 36.38 36.05 1wa3 s VAL 175 CO 0.09 0.05 0.30 -0.83 -0.31 0.00 0.00 175.10 174.40 1wa3 s GLY 176 N -0.79 2.09 -0.13 2.32 0.00 0.04 -0.73 107.32 110.12 1wa3 s GLY 176 Ca 0.01 -0.61 0.02 0.00 0.00 0.00 0.00 44.72 44.14 1wa3 s GLY 176 CO 0.00 0.59 -0.20 0.14 0.00 0.00 0.00 173.10 173.64 1wa3 s VAL 177 N 1.02 1.89 0.00 1.40 1.01 -0.25 -4.28 120.40 121.19 1wa3 s VAL 177 Ca 0.15 -0.88 0.00 0.00 0.00 0.00 0.00 61.98 61.25 1wa3 s VAL 177 Cb -0.14 -1.69 0.00 0.00 0.00 0.00 0.00 36.38 34.56 1wa3 s VAL 177 CO 0.06 0.52 0.00 0.61 0.00 0.00 0.00 175.10 176.28 1wa3 n GLY 178 N 4.10 0.52 0.25 4.51 0.00 -1.26 -0.49 105.19 112.82 1wa3 n GLY 178 Ca -0.20 0.00 0.05 0.00 0.00 0.00 0.00 46.02 45.88 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 0.10 0.83 1.61 4.64 -1.91 0.29 113.55 119.11 1wa3 h SER 179 Ca 0.00 -0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.31 1wa3 h SER 179 Cb 0.00 -0.02 0.00 0.00 -0.31 0.00 0.00 62.40 62.07 1wa3 h SER 179 CO 0.00 0.19 0.00 0.00 -0.87 0.00 0.00 176.83 176.15 1wa3 h ALA 180 N 1.82 1.00 0.00 5.18 0.00 -1.90 -3.10 119.26 122.26 1wa3 h ALA 180 Ca 0.02 0.00 -0.38 0.00 0.00 0.00 0.00 54.91 54.55 1wa3 h ALA 180 Cb 0.21 0.00 -0.06 0.00 0.00 0.00 0.00 17.79 17.94 1wa3 h ALA 180 CO 0.01 0.00 -2.32 -0.11 0.00 0.00 0.00 179.25 176.83 1wa3 n LEU 181 N -2.39 2.15 -0.00 0.00 0.00 0.78 -4.84 117.00 112.69 1wa3 n LEU 181 Ca 0.02 0.15 0.08 0.00 0.00 0.00 0.00 56.01 56.26 1wa3 n LEU 181 Cb 0.26 -0.74 -0.10 0.00 0.00 0.00 0.00 43.42 42.84 1wa3 n LEU 181 CO 0.22 0.64 -0.09 0.52 0.00 0.00 0.00 177.39 178.67 1wa3 n VAL 182 N -3.75 0.00 -2.60 1.96 0.31 0.15 -4.62 118.33 109.78 1wa3 n VAL 182 Ca -0.45 -0.11 -0.37 0.00 -0.01 0.00 0.00 64.34 63.40 1wa3 n VAL 182 Cb 0.87 0.93 -0.05 0.00 -0.91 0.00 0.00 33.84 34.68 1wa3 n VAL 182 CO 0.00 0.00 0.00 -0.54 -1.32 0.00 0.00 176.83 174.97 1wa3 s LYS 183 N -2.71 4.39 0.00 5.55 1.02 -1.17 -4.90 119.74 121.92 1wa3 s LYS 183 Ca 0.06 1.52 0.00 0.00 0.02 0.00 0.00 55.97 57.57 1wa3 s LYS 183 Cb 0.13 -2.77 0.00 0.00 -0.52 0.00 0.00 37.83 34.68 1wa3 s LYS 183 CO 0.73 0.06 0.00 0.41 -0.92 0.00 0.00 175.35 175.63 1wa3 n GLY 184 N 0.61 -0.80 3.84 -3.33 0.00 -1.26 -4.57 105.19 99.68 1wa3 n GLY 184 Ca 0.03 -2.15 -0.32 0.00 0.00 0.00 0.00 46.02 43.57 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 4.45 0.31 2.61 -4.23 -1.26 -4.83 115.64 112.68 1wa3 s THR 185 Ca 0.00 1.23 0.07 0.00 -1.18 0.00 0.00 61.69 61.81 1wa3 s THR 185 Cb 0.00 -3.67 0.32 0.00 1.34 0.00 0.00 72.50 70.49 1wa3 s THR 185 CO 0.00 -0.62 1.65 -0.65 -0.54 0.00 0.00 174.62 174.46 1wa3 h PRO 186 N 1.03 0.24 -0.34 3.99 0.11 -1.95 0.14 132.00 135.23 1wa3 h PRO 186 Ca -0.47 -0.01 -0.02 0.00 0.11 0.00 0.00 66.00 65.61 1wa3 h PRO 186 Cb 1.19 -0.06 -0.02 0.00 0.11 0.00 0.00 31.00 32.23 1wa3 h PRO 186 CO 0.61 0.16 0.15 -0.44 -0.21 0.00 0.00 178.00 178.27 1wa3 h ASP 187 N 0.25 0.45 -0.28 -2.05 3.45 -1.97 0.30 116.42 116.58 1wa3 h ASP 187 Ca 0.63 -0.14 -0.12 0.00 0.43 0.00 0.00 57.03 57.83 1wa3 h ASP 187 Cb 1.34 -0.12 -0.01 0.00 -0.56 0.00 0.00 39.33 39.98 1wa3 h ASP 187 CO -0.64 0.47 -0.24 1.05 -1.57 0.00 0.00 179.24 178.30 1wa3 h GLU 188 N 0.41 0.77 -0.22 3.56 4.11 -1.56 -2.63 114.58 119.02 1wa3 h GLU 188 Ca 0.12 -0.32 -0.00 0.00 0.07 0.00 0.00 59.36 59.22 1wa3 h GLU 188 Cb 0.14 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.35 1wa3 h GLU 188 CO -0.01 0.93 0.12 0.28 0.07 0.00 0.00 179.01 180.40 1wa3 h VAL 189 N 0.67 1.11 -0.79 -1.06 2.07 -0.42 0.11 116.25 117.94 1wa3 h VAL 189 Ca 0.09 -0.29 0.14 0.00 0.82 0.00 0.00 66.70 67.46 1wa3 h VAL 189 Cb 0.76 0.90 -0.09 0.00 -1.52 0.00 0.00 31.29 31.34 1wa3 h VAL 189 CO 0.06 0.11 0.37 -0.09 0.02 0.00 0.00 177.57 178.04 1wa3 h ARG 190 N 0.25 0.54 -0.27 1.57 2.43 -0.91 0.11 114.38 118.10 1wa3 h ARG 190 Ca 0.08 -0.03 -0.06 0.00 -0.81 0.00 0.00 59.98 59.15 1wa3 h ARG 190 Cb 0.06 -0.12 -0.01 0.00 -0.42 0.00 0.00 29.97 29.48 1wa3 h ARG 190 CO -0.01 0.36 -0.08 0.93 -1.51 0.00 0.00 179.97 179.65 1wa3 h GLU 191 N 0.55 0.53 -0.73 0.20 4.39 -1.00 -2.85 114.58 115.68 1wa3 h GLU 191 Ca 0.43 -0.21 0.00 0.00 0.34 0.00 0.00 59.36 59.92 1wa3 h GLU 191 Cb 0.59 -0.03 -0.04 0.00 -0.10 0.00 0.00 28.75 29.18 1wa3 h GLU 191 CO -0.36 0.75 0.47 0.87 -1.16 0.00 0.00 179.01 179.59 1wa3 h LYS 192 N 0.28 0.97 -0.21 2.33 1.57 -0.33 -1.54 116.57 119.64 1wa3 h LYS 192 Ca 0.07 -0.06 0.05 0.00 -1.87 0.00 0.00 60.65 58.83 1wa3 h LYS 192 Cb 0.57 -0.22 -0.05 0.00 0.08 0.00 0.00 32.23 32.62 1wa3 h LYS 192 CO 0.03 0.65 -0.09 0.00 -0.57 0.00 0.00 179.45 179.47 1wa3 h ALA 193 N 1.53 0.09 -0.54 3.86 0.00 -0.93 -0.47 119.26 122.79 1wa3 h ALA 193 Ca 0.27 0.08 -0.03 0.00 0.00 0.00 0.00 54.91 55.23 1wa3 h ALA 193 Cb -0.10 0.23 -0.03 0.00 0.00 0.00 0.00 17.79 17.90 1wa3 h ALA 193 CO -0.06 -0.51 0.21 0.87 0.00 0.00 0.00 179.25 179.76 1wa3 h LYS 194 N -0.06 0.79 -0.66 0.00 1.57 -1.21 -1.48 116.57 115.51 1wa3 h LYS 194 Ca 0.11 -0.12 -0.04 0.00 -1.87 0.00 0.00 60.65 58.73 1wa3 h LYS 194 Cb 0.23 -0.14 -0.03 0.00 0.08 0.00 0.00 32.23 32.37 1wa3 h LYS 194 CO -0.25 0.65 0.26 0.00 -0.57 0.00 0.00 179.45 179.54 1wa3 h ALA 195 N 1.46 0.86 -0.21 3.86 0.00 -0.51 -1.69 119.26 123.02 1wa3 h ALA 195 Ca 0.19 -0.18 -0.06 0.00 0.00 0.00 0.00 54.91 54.86 1wa3 h ALA 195 Cb 0.16 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.69 1wa3 h ALA 195 CO -0.02 0.49 -0.09 0.74 0.00 0.00 0.00 179.25 180.37 1wa3 h PHE 196 N 0.94 0.51 -0.30 0.00 -1.00 -0.68 -0.75 116.94 115.65 1wa3 h PHE 196 Ca 0.22 -0.12 -0.01 0.00 2.81 0.00 0.00 57.97 60.87 1wa3 h PHE 196 Cb 0.21 -0.12 -0.01 0.00 3.61 0.00 0.00 35.95 39.64 1wa3 h PHE 196 CO 0.01 0.72 0.17 0.28 -1.61 0.00 0.00 178.31 177.88 1wa3 h VAL 197 N 0.15 1.13 -0.82 -0.55 2.07 -1.14 -0.95 116.25 116.13 1wa3 h VAL 197 Ca 0.05 -0.33 -0.04 0.00 0.82 0.00 0.00 66.70 67.20 1wa3 h VAL 197 Cb 0.58 0.80 -0.04 0.00 -1.52 0.00 0.00 31.29 31.11 1wa3 h VAL 197 CO 0.03 0.13 0.36 -0.33 0.02 0.00 0.00 177.57 177.78 1wa3 h GLU 198 N 0.37 1.21 0.04 1.57 5.08 -1.31 -2.23 114.58 119.32 1wa3 h GLU 198 Ca 0.11 -0.20 -0.00 0.00 -1.00 0.00 0.00 59.36 58.26 1wa3 h GLU 198 Cb 0.06 -0.21 0.00 0.00 0.50 0.00 0.00 28.75 29.10 1wa3 h GLU 198 CO -0.02 0.95 -0.02 -0.22 -1.00 0.00 0.00 179.01 178.71 1wa3 h LYS 199 N 1.19 -0.05 -0.85 2.33 3.64 -0.82 -1.43 116.57 120.57 1wa3 h LYS 199 Ca 0.28 0.00 0.01 0.00 -1.27 0.00 0.00 60.65 59.67 1wa3 h LYS 199 Cb 0.17 0.01 -0.04 0.00 -0.41 0.00 0.00 32.23 31.96 1wa3 h LYS 199 CO -0.03 0.07 0.57 0.82 -2.27 0.00 0.00 179.45 178.61 1wa3 h ILE 200 N -0.16 1.22 -0.69 2.00 2.04 -1.13 -1.88 117.51 118.92 1wa3 h ILE 200 Ca -0.01 -0.40 -0.02 0.00 1.00 0.00 0.00 64.86 65.43 1wa3 h ILE 200 Cb 0.14 -0.04 -0.03 0.00 -0.74 0.00 0.00 36.82 36.15 1wa3 h ILE 200 CO 0.01 0.21 0.33 0.03 0.00 0.00 0.00 178.15 178.73 1wa3 h ARG 201 N 1.16 0.99 0.00 2.37 3.08 -1.39 -2.33 114.38 118.24 1wa3 h ARG 201 Ca 0.31 -0.14 -0.00 0.00 0.07 0.00 0.00 59.98 60.22 1wa3 h ARG 201 Cb -0.13 -0.18 -0.00 0.00 0.08 0.00 0.00 29.97 29.74 1wa3 h ARG 201 CO -0.07 0.78 -0.02 0.78 -1.07 0.00 0.00 179.97 180.37 1wa3 h GLY 202 N 0.95 0.00 0.00 0.04 0.00 -0.49 -3.51 103.07 100.06 1wa3 h GLY 202 Ca 0.24 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.57 1wa3 h GLY 202 CO -0.03 0.00 0.00 0.00 0.00 0.00 0.00 176.54 176.51