#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 0.74 -0.55 1.64 2.86 -1.98 -1.12 114.93 116.51 1wa3 h MET 3 Ca 0.00 -0.26 0.06 0.00 -2.06 0.00 0.00 59.70 57.44 1wa3 h MET 3 Cb 0.00 -0.05 -0.06 0.00 0.06 0.00 0.00 31.60 31.55 1wa3 h MET 3 CO 0.00 0.86 0.25 1.49 1.06 0.00 0.00 176.91 180.56 1wa3 h GLU 4 N 0.66 0.46 -0.26 1.72 4.81 -2.04 0.16 114.58 120.09 1wa3 h GLU 4 Ca 0.10 -0.03 -0.09 0.00 -0.13 0.00 0.00 59.36 59.22 1wa3 h GLU 4 Cb 0.64 -0.10 -0.01 0.00 0.63 0.00 0.00 28.75 29.90 1wa3 h GLU 4 CO 0.05 0.30 -0.22 0.93 -0.73 0.00 0.00 179.01 179.34 1wa3 h GLU 5 N 0.47 0.48 -0.11 1.92 3.07 -1.84 -2.33 114.58 116.24 1wa3 h GLU 5 Ca 0.26 -0.17 -0.16 0.00 -0.50 0.00 0.00 59.36 58.79 1wa3 h GLU 5 Cb 0.23 -0.04 -0.01 0.00 -0.84 0.00 0.00 28.75 28.10 1wa3 h GLU 5 CO -0.22 0.67 -0.61 -0.07 -1.40 0.00 0.00 179.01 177.39 1wa3 h LEU 6 N 0.43 0.43 -0.48 1.33 3.38 -0.35 -1.97 115.31 118.07 1wa3 h LEU 6 Ca 0.07 -0.25 -0.04 0.00 0.09 0.00 0.00 57.88 57.75 1wa3 h LEU 6 Cb 0.62 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 41.23 1wa3 h LEU 6 CO 0.04 0.94 0.16 -0.26 0.09 0.00 0.00 178.44 179.41 1wa3 h PHE 7 N 0.28 0.77 -0.47 1.13 0.05 -0.47 -0.34 116.94 117.89 1wa3 h PHE 7 Ca -0.01 -0.07 -0.11 0.00 3.82 0.00 0.00 57.97 61.60 1wa3 h PHE 7 Cb 1.14 -0.22 -0.01 0.00 2.00 0.00 0.00 35.95 38.85 1wa3 h PHE 7 CO 0.03 0.67 -0.15 -0.22 -0.18 0.00 0.00 178.31 178.47 1wa3 h LYS 8 N 0.65 0.94 -0.08 1.51 3.64 -1.36 0.28 116.57 122.14 1wa3 h LYS 8 Ca 0.16 -0.38 -0.02 0.00 -1.27 0.00 0.00 60.65 59.15 1wa3 h LYS 8 Cb 0.26 -0.05 -0.00 0.00 -0.41 0.00 0.00 32.23 32.03 1wa3 h LYS 8 CO -0.01 1.04 -0.01 -0.22 -2.27 0.00 0.00 179.45 177.98 1wa3 h LYS 9 N 0.79 0.15 0.02 1.90 3.64 -1.24 -3.37 116.57 118.46 1wa3 h LYS 9 Ca 0.12 -0.05 -0.32 0.00 -1.27 0.00 0.00 60.65 59.13 1wa3 h LYS 9 Cb 0.71 -0.01 -0.05 0.00 -0.41 0.00 0.00 32.23 32.47 1wa3 h LYS 9 CO 0.05 0.44 -1.88 0.72 -2.27 0.00 0.00 179.45 176.51 1wa3 n HIS 10 N -4.82 0.84 -0.04 1.91 8.25 -0.15 -4.99 115.22 116.22 1wa3 n HIS 10 Ca -0.07 0.28 0.00 0.00 -0.26 0.00 0.00 57.72 57.68 1wa3 n HIS 10 Cb 0.21 -1.15 0.00 0.00 1.12 0.00 0.00 29.99 30.17 1wa3 n HIS 10 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 1wa3 n LYS 11 N -3.06 0.00 -3.78 -0.41 5.02 0.99 -4.90 118.16 112.02 1wa3 n LYS 11 Ca -0.22 0.00 -0.14 0.00 -2.02 0.00 0.00 58.31 55.93 1wa3 n LYS 11 Cb 1.07 -3.41 -0.15 0.00 -0.02 0.00 0.00 35.03 32.52 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 -1.52 -0.04 -0.16 -0.18 2.07 -1.26 -1.23 121.20 118.88 1wa3 s ILE 12 Ca 0.00 0.14 -0.02 0.00 -1.41 0.00 0.00 60.65 59.37 1wa3 s ILE 12 Cb 0.00 -0.15 -0.01 0.00 0.13 0.00 0.00 42.46 42.43 1wa3 s ILE 12 CO 0.00 0.06 -0.10 -0.69 -1.91 0.00 0.00 174.94 172.30 1wa3 s VAL 13 N 0.81 3.23 -0.13 4.00 1.01 -0.05 -4.24 120.40 125.03 1wa3 s VAL 13 Ca -0.06 -0.58 -0.29 0.00 0.00 0.00 0.00 61.98 61.04 1wa3 s VAL 13 Cb -0.09 -2.39 -0.01 0.00 0.00 0.00 0.00 36.38 33.89 1wa3 s VAL 13 CO -0.03 0.50 1.03 0.00 0.00 0.00 0.00 175.10 176.59 1wa3 s ALA 14 N 0.64 3.48 -0.47 5.51 0.00 -0.22 -1.00 121.76 129.70 1wa3 s ALA 14 Ca -0.05 0.34 -0.13 0.00 0.00 0.00 0.00 51.96 52.11 1wa3 s ALA 14 Cb -0.15 -3.47 0.09 0.00 0.00 0.00 0.00 23.12 19.59 1wa3 s ALA 14 CO 0.03 -0.72 0.38 0.08 0.00 0.00 0.00 175.76 175.52 1wa3 s VAL 15 N 2.32 4.88 -0.41 0.00 1.01 -0.23 -0.60 120.40 127.37 1wa3 s VAL 15 Ca 0.48 -1.31 -0.18 0.00 0.00 0.00 0.00 61.98 60.97 1wa3 s VAL 15 Cb -0.18 -4.00 0.02 0.00 0.00 0.00 0.00 36.38 32.21 1wa3 s VAL 15 CO 0.15 -0.64 0.51 -0.76 0.00 0.00 0.00 175.10 174.36 1wa3 s LEU 16 N 1.55 4.65 0.04 3.92 1.43 -0.16 -4.31 118.68 125.80 1wa3 s LEU 16 Ca 0.04 -0.44 0.03 0.00 -1.03 0.00 0.00 54.13 52.72 1wa3 s LEU 16 Cb -0.25 -2.53 -0.04 0.00 0.03 0.00 0.00 46.19 43.40 1wa3 s LEU 16 CO 0.04 -0.62 0.01 -0.13 0.23 0.00 0.00 176.35 175.88 1wa3 s ARG 17 N 2.39 2.71 0.00 1.70 0.52 -1.26 -2.01 118.95 123.01 1wa3 s ARG 17 Ca 0.16 -0.70 -0.29 0.00 -0.52 0.00 0.00 55.73 54.39 1wa3 s ARG 17 Cb -0.16 -2.63 0.10 0.00 0.52 0.00 0.00 34.95 32.78 1wa3 s ARG 17 CO 0.15 0.59 1.03 0.00 0.02 0.00 0.00 175.30 177.09 1wa3 s ALA 18 N -1.20 -1.89 -2.27 2.13 0.00 -1.26 -4.92 121.76 112.35 1wa3 s ALA 18 Ca 0.23 0.82 0.22 0.00 0.00 0.00 0.00 51.96 53.22 1wa3 s ALA 18 Cb -0.12 0.37 0.07 0.00 0.00 0.00 0.00 23.12 23.44 1wa3 s ALA 18 CO 0.14 -0.83 1.10 0.09 0.00 0.00 0.00 175.76 176.27 1wa3 n ASN 19 N -0.32 2.32 -3.77 0.00 3.02 -1.26 -4.17 115.26 111.07 1wa3 n ASN 19 Ca -0.06 -1.66 -0.10 0.00 -0.03 0.00 0.00 54.58 52.73 1wa3 n ASN 19 Cb 0.61 0.29 -0.05 0.00 -0.61 0.00 0.00 39.78 40.01 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 -2.15 -0.14 0.14 6.41 1.04 -1.26 -4.66 113.70 113.08 1wa3 s SER 20 Ca 0.21 -0.54 -0.18 0.00 0.48 0.00 0.00 55.95 55.92 1wa3 s SER 20 Cb 0.18 0.49 -0.01 0.00 0.10 0.00 0.00 66.02 66.77 1wa3 s SER 20 CO 0.43 -0.92 1.79 0.58 0.98 0.00 0.00 173.24 176.10 1wa3 h VAL 21 N 2.39 1.05 -0.50 5.02 2.07 -1.93 -1.64 116.25 122.71 1wa3 h VAL 21 Ca -0.32 -0.14 -0.07 0.00 0.82 0.00 0.00 66.70 67.00 1wa3 h VAL 21 Cb 1.25 0.63 -0.02 0.00 -1.52 0.00 0.00 31.29 31.62 1wa3 h VAL 21 CO 0.45 0.07 0.04 -0.33 0.02 0.00 0.00 177.57 177.82 1wa3 h GLU 22 N 0.39 0.86 -0.46 1.57 3.07 -1.96 -0.51 114.58 117.54 1wa3 h GLU 22 Ca 0.12 -0.25 0.01 0.00 -0.50 0.00 0.00 59.36 58.74 1wa3 h GLU 22 Cb -0.02 -0.09 -0.03 0.00 -0.84 0.00 0.00 28.75 27.77 1wa3 h GLU 22 CO -0.04 0.87 0.29 1.49 -1.40 0.00 0.00 179.01 180.22 1wa3 h GLU 23 N 0.73 0.56 -0.75 2.33 4.81 -1.95 -0.14 114.58 120.17 1wa3 h GLU 23 Ca 0.15 -0.03 0.02 0.00 -0.13 0.00 0.00 59.36 59.36 1wa3 h GLU 23 Cb 0.46 -0.13 -0.04 0.00 0.63 0.00 0.00 28.75 29.67 1wa3 h GLU 23 CO 0.02 0.37 0.49 0.00 -0.73 0.00 0.00 179.01 179.16 1wa3 h ALA 24 N 1.19 0.96 -0.47 2.92 0.00 -0.98 -1.07 119.26 121.81 1wa3 h ALA 24 Ca 0.18 -0.04 -0.14 0.00 0.00 0.00 0.00 54.91 54.91 1wa3 h ALA 24 Cb -0.02 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.47 1wa3 h ALA 24 CO -0.06 0.34 -0.24 0.87 0.00 0.00 0.00 179.25 180.15 1wa3 h LYS 25 N 0.99 0.99 -0.31 0.00 1.57 -0.77 -0.68 116.57 118.36 1wa3 h LYS 25 Ca 0.28 -0.44 0.05 0.00 -1.87 0.00 0.00 60.65 58.67 1wa3 h LYS 25 Cb -0.07 -0.02 -0.05 0.00 0.08 0.00 0.00 32.23 32.17 1wa3 h LYS 25 CO -0.08 1.11 0.02 1.49 -0.57 0.00 0.00 179.45 181.43 1wa3 h GLU 26 N 0.84 0.12 -0.64 3.15 4.81 -0.83 -1.15 114.58 120.87 1wa3 h GLU 26 Ca 0.10 -0.01 -0.06 0.00 -0.13 0.00 0.00 59.36 59.26 1wa3 h GLU 26 Cb 0.83 -0.03 -0.03 0.00 0.63 0.00 0.00 28.75 30.15 1wa3 h GLU 26 CO 0.07 0.08 0.15 0.87 -0.73 0.00 0.00 179.01 179.45 1wa3 h LYS 27 N 0.12 1.03 0.00 1.92 1.57 -1.00 -1.96 116.57 118.26 1wa3 h LYS 27 Ca 0.15 -0.25 -0.00 0.00 -1.87 0.00 0.00 60.65 58.67 1wa3 h LYS 27 Cb 0.18 -0.13 0.00 0.00 0.08 0.00 0.00 32.23 32.36 1wa3 h LYS 27 CO -0.22 0.94 -0.00 0.00 -0.57 0.00 0.00 179.45 179.59 1wa3 h ALA 28 N 1.05 -0.01 -0.66 3.86 0.00 -0.89 -1.23 119.26 121.39 1wa3 h ALA 28 Ca 0.20 -0.01 0.05 0.00 0.00 0.00 0.00 54.91 55.15 1wa3 h ALA 28 Cb 0.37 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.11 1wa3 h ALA 28 CO 0.00 -0.50 0.38 -0.07 0.00 0.00 0.00 179.25 179.07 1wa3 h LEU 29 N -0.02 0.59 -0.47 0.00 3.38 -1.17 -0.45 115.31 117.17 1wa3 h LEU 29 Ca -0.00 0.02 -0.01 0.00 0.09 0.00 0.00 57.88 57.98 1wa3 h LEU 29 Cb 0.02 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 40.65 1wa3 h LEU 29 CO 0.00 0.39 0.24 0.00 0.09 0.00 0.00 178.44 179.16 1wa3 h ALA 30 N 1.33 0.61 -0.31 1.53 0.00 -1.09 -0.07 119.26 121.25 1wa3 h ALA 30 Ca 0.29 -0.11 -0.16 0.00 0.00 0.00 0.00 54.91 54.93 1wa3 h ALA 30 Cb 0.13 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 1wa3 h ALA 30 CO -0.16 0.16 -0.45 -0.24 0.00 0.00 0.00 179.25 178.56 1wa3 h VAL 31 N 0.62 1.28 -0.24 0.00 3.04 -1.08 -2.03 116.25 117.85 1wa3 h VAL 31 Ca 0.16 -1.64 -0.02 0.00 -1.01 0.00 0.00 66.70 64.19 1wa3 h VAL 31 Cb 0.09 1.52 -0.01 0.00 -2.01 0.00 0.00 31.29 30.89 1wa3 h VAL 31 CO -0.02 0.53 0.06 0.15 -1.01 0.00 0.00 177.57 177.28 1wa3 h PHE 32 N 0.64 0.40 -0.03 3.17 3.57 -0.88 -1.26 116.94 122.55 1wa3 h PHE 32 Ca 0.04 -0.05 0.00 0.00 3.53 0.00 0.00 57.97 61.49 1wa3 h PHE 32 Cb 1.02 -0.11 -0.00 0.00 2.79 0.00 0.00 35.95 39.65 1wa3 h PHE 32 CO 0.06 0.47 0.02 0.93 -2.23 0.00 0.00 178.31 177.56 1wa3 h GLU 33 N 0.21 0.03 -0.00 1.11 5.08 -0.87 -0.94 114.58 119.20 1wa3 h GLU 33 Ca 0.08 -0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.43 1wa3 h GLU 33 Cb 0.27 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.51 1wa3 h GLU 33 CO 0.00 0.02 -0.01 0.41 -1.00 0.00 0.00 179.01 178.43 1wa3 n GLY 34 N -1.54 -0.84 0.00 -3.84 0.00 -0.78 -4.93 105.19 93.27 1wa3 n GLY 34 Ca -0.03 -0.25 0.00 0.00 0.00 0.00 0.00 46.02 45.75 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 1.09 1.10 3.57 -0.02 0.00 -0.36 -3.11 105.19 107.47 1wa3 n GLY 35 Ca 0.21 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.82 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 5.08 -0.13 1.61 1.01 -0.51 -4.93 120.40 120.53 1wa3 s VAL 36 Ca 0.00 0.39 0.18 0.00 0.00 0.00 0.00 61.98 62.55 1wa3 s VAL 36 Cb 0.00 -3.88 -0.21 0.00 0.00 0.00 0.00 36.38 32.29 1wa3 s VAL 36 CO 0.00 -0.10 0.53 1.41 0.00 0.00 0.00 175.10 176.94 1wa3 n HIS 37 N 5.59 0.49 -3.23 5.22 -0.00 -1.26 -3.62 115.22 118.40 1wa3 n HIS 37 Ca -0.06 0.16 -0.41 0.00 -0.00 0.00 0.00 57.72 57.41 1wa3 n HIS 37 Cb 0.49 -0.94 -0.08 0.00 -0.00 0.00 0.00 29.99 29.47 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 -5.43 4.28 -0.12 2.41 1.43 -1.26 -0.49 118.68 119.50 1wa3 s LEU 38 Ca -0.06 0.09 0.00 0.00 -1.03 0.00 0.00 54.13 53.13 1wa3 s LEU 38 Cb 0.09 -2.61 0.02 0.00 0.03 0.00 0.00 46.19 43.72 1wa3 s LEU 38 CO 0.84 -0.45 -0.10 -0.63 0.23 0.00 0.00 176.35 176.24 1wa3 s ILE 39 N 2.40 1.22 -0.33 -0.59 1.01 -0.34 -1.05 121.20 123.51 1wa3 s ILE 39 Ca 0.19 -0.42 -0.07 0.00 0.00 0.00 0.00 60.65 60.36 1wa3 s ILE 39 Cb -0.15 -1.19 0.03 0.00 0.01 0.00 0.00 42.46 41.16 1wa3 s ILE 39 CO 0.13 0.40 0.11 -0.70 0.00 0.00 0.00 174.94 174.87 1wa3 s GLU 40 N 1.56 2.70 -0.39 2.79 2.12 0.23 -0.39 118.70 127.32 1wa3 s GLU 40 Ca 0.03 -1.13 -0.26 0.00 0.36 0.00 0.00 54.97 53.98 1wa3 s GLU 40 Cb -0.13 -3.46 0.02 0.00 0.26 0.00 0.00 34.13 30.82 1wa3 s GLU 40 CO -0.08 -0.63 0.94 0.42 -0.54 0.00 0.00 175.26 175.37 1wa3 s ILE 41 N 1.42 4.54 0.42 -3.70 -1.09 -0.23 -0.98 121.20 121.59 1wa3 s ILE 41 Ca -0.01 1.13 -0.22 0.00 -2.23 0.00 0.00 60.65 59.33 1wa3 s ILE 41 Cb -0.19 -4.37 -0.11 0.00 -1.58 0.00 0.00 42.46 36.22 1wa3 s ILE 41 CO 0.03 -0.61 0.96 0.42 -1.23 0.00 0.00 174.94 174.51 1wa3 s THR 42 N 3.58 4.31 -2.00 2.92 -4.23 -0.85 -0.94 115.64 118.43 1wa3 s THR 42 Ca 0.39 1.50 0.10 0.00 -1.18 0.00 0.00 61.69 62.49 1wa3 s THR 42 Cb -0.11 -3.64 0.28 0.00 1.34 0.00 0.00 72.50 70.37 1wa3 s THR 42 CO 0.21 -0.25 1.20 0.49 -0.54 0.00 0.00 174.62 175.72 1wa3 n PHE 43 N -0.52 0.00 0.60 3.99 3.01 0.08 -1.53 117.46 123.09 1wa3 n PHE 43 Ca 0.07 0.00 0.13 0.00 1.01 0.00 0.00 57.45 58.65 1wa3 n PHE 43 Cb 0.53 0.00 0.29 0.00 -0.01 0.00 0.00 39.48 40.30 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 -0.69 0.49 -1.92 4.37 -2.24 -1.26 -4.81 114.28 108.21 1wa3 n THR 44 Ca 0.07 -0.28 -0.42 0.00 -2.27 0.00 0.00 64.05 61.15 1wa3 n THR 44 Cb 0.03 -0.37 -0.03 0.00 -2.10 0.00 0.00 70.33 67.86 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 -3.13 2.86 0.31 2.28 1.01 -0.58 -4.79 120.40 118.35 1wa3 s VAL 45 Ca 0.09 0.45 -0.29 0.00 0.00 0.00 0.00 61.98 62.23 1wa3 s VAL 45 Cb 0.13 -3.29 -0.13 0.00 0.00 0.00 0.00 36.38 33.09 1wa3 s VAL 45 CO 0.66 0.01 1.33 -2.65 0.00 0.00 0.00 175.10 174.45 1wa3 n PRO 46 N 5.00 2.12 -4.00 2.72 -0.02 -1.26 -1.79 135.00 137.78 1wa3 n PRO 46 Ca 0.15 0.75 -0.31 0.00 -2.02 0.00 0.00 63.50 62.07 1wa3 n PRO 46 Cb 0.40 -2.35 0.00 0.00 -0.02 0.00 0.00 33.50 31.52 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 1.21 -3.22 -0.16 2.55 8.00 -1.26 -4.32 116.55 119.36 1wa3 n ASP 47 Ca 0.07 -0.90 0.21 0.00 0.71 0.00 0.00 54.79 54.88 1wa3 n ASP 47 Cb 0.35 -3.40 0.60 0.00 -0.02 0.00 0.00 41.12 38.64 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 0.92 2.40 -0.05 2.24 0.00 -1.65 -0.27 119.26 122.85 1wa3 h ALA 48 Ca -0.60 -0.01 -0.11 0.00 0.00 0.00 0.00 54.91 54.20 1wa3 h ALA 48 Cb 1.38 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 19.16 1wa3 h ALA 48 CO 0.69 -0.64 -0.49 0.38 0.00 0.00 0.00 179.25 179.20 1wa3 h ASP 49 N 0.22 0.14 -0.64 0.00 2.03 -1.88 -1.71 116.42 114.59 1wa3 h ASP 49 Ca 0.39 -0.07 0.02 0.00 -0.73 0.00 0.00 57.03 56.64 1wa3 h ASP 49 Cb 1.20 -0.04 -0.04 0.00 -0.83 0.00 0.00 39.33 39.62 1wa3 h ASP 49 CO -0.09 0.61 0.41 0.74 -1.03 0.00 0.00 179.24 179.89 1wa3 h THR 50 N 0.11 1.13 -0.47 1.15 2.02 -1.41 -1.99 112.91 113.45 1wa3 h THR 50 Ca 0.00 -0.29 0.03 0.00 0.77 0.00 0.00 66.41 66.93 1wa3 h THR 50 Cb 0.90 0.22 -0.04 0.00 -1.74 0.00 0.00 68.15 67.50 1wa3 h THR 50 CO 0.07 0.15 0.26 0.58 0.37 0.00 0.00 175.52 176.95 1wa3 h VAL 51 N 0.83 1.01 -0.44 3.16 2.07 -0.96 -0.21 116.25 121.72 1wa3 h VAL 51 Ca 0.24 -0.18 -0.00 0.00 0.82 0.00 0.00 66.70 67.58 1wa3 h VAL 51 Cb -0.05 0.44 -0.02 0.00 -1.52 0.00 0.00 31.29 30.14 1wa3 h VAL 51 CO -0.07 0.10 0.26 0.40 0.02 0.00 0.00 177.57 178.27 1wa3 h ILE 52 N 0.52 1.14 -0.58 4.57 2.04 -1.16 -1.58 117.51 122.47 1wa3 h ILE 52 Ca 0.20 -0.32 -0.10 0.00 1.00 0.00 0.00 64.86 65.63 1wa3 h ILE 52 Cb 0.06 0.57 -0.02 0.00 -0.74 0.00 0.00 36.82 36.68 1wa3 h ILE 52 CO -0.11 0.14 -0.04 0.50 0.00 0.00 0.00 178.15 178.64 1wa3 h LYS 53 N 0.58 1.06 0.00 2.37 3.64 -1.11 -2.89 116.57 120.22 1wa3 h LYS 53 Ca 0.16 -0.36 0.00 0.00 -1.27 0.00 0.00 60.65 59.18 1wa3 h LYS 53 Cb 0.00 -0.08 0.00 0.00 -0.41 0.00 0.00 32.23 31.74 1wa3 h LYS 53 CO -0.03 1.06 0.00 0.93 -2.27 0.00 0.00 179.45 179.14 1wa3 h GLU 54 N 0.95 0.00 -0.36 1.90 5.08 -0.80 -2.49 114.58 118.85 1wa3 h GLU 54 Ca 0.16 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.52 1wa3 h GLU 54 Cb 0.61 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.86 1wa3 h GLU 54 CO 0.04 0.00 0.00 1.28 -1.00 0.00 0.00 179.01 179.33 1wa3 n LEU 55 N -3.02 2.08 -0.00 1.33 4.77 -0.61 -4.38 117.00 117.17 1wa3 n LEU 55 Ca 0.03 -1.02 0.12 0.00 -0.03 0.00 0.00 56.01 55.11 1wa3 n LEU 55 Cb 0.41 -0.24 0.56 0.00 -2.33 0.00 0.00 43.42 41.82 1wa3 n LEU 55 CO 0.30 0.51 1.17 0.77 -1.33 0.00 0.00 177.39 178.81 1wa3 h SER 56 N 2.35 0.24 0.01 -1.43 4.64 -1.44 -0.39 113.55 117.53 1wa3 h SER 56 Ca 0.00 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1wa3 h SER 56 Cb 0.53 -0.05 -0.00 0.00 -0.31 0.00 0.00 62.40 62.58 1wa3 h SER 56 CO 0.00 0.15 -0.01 2.19 -0.87 0.00 0.00 176.83 178.29 1wa3 h PHE 57 N 0.27 0.00 0.00 4.77 -5.15 -1.84 -1.12 116.94 113.87 1wa3 h PHE 57 Ca 0.21 0.00 -0.04 0.00 -0.20 0.00 0.00 57.97 57.95 1wa3 h PHE 57 Cb 0.50 0.00 -0.01 0.00 0.22 0.00 0.00 35.95 36.66 1wa3 h PHE 57 CO -0.00 0.01 -0.17 -0.07 -2.00 0.00 0.00 178.31 176.08 1wa3 h LEU 58 N 0.00 0.00 -1.54 2.10 3.38 -1.41 -2.94 115.31 114.90 1wa3 h LEU 58 Ca -0.00 0.00 0.01 0.00 0.09 0.00 0.00 57.88 57.98 1wa3 h LEU 58 Cb 0.02 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 40.75 1wa3 h LEU 58 CO 0.00 0.17 0.32 0.11 0.09 0.00 0.00 178.44 179.13 1wa3 h LYS 59 N 0.00 0.60 0.00 1.13 1.57 -1.31 -0.31 116.57 118.25 1wa3 h LYS 59 Ca -0.00 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 1wa3 h LYS 59 Cb 0.38 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 32.55 1wa3 h LYS 59 CO 0.02 0.40 0.00 0.39 -0.57 0.00 0.00 179.45 179.69 1wa3 n GLU 60 N -4.47 0.17 0.00 3.15 -0.58 -1.11 -1.65 120.64 116.15 1wa3 n GLU 60 Ca 0.05 0.41 0.13 0.00 -0.42 0.00 0.00 57.16 57.33 1wa3 n GLU 60 Cb 0.08 -1.83 0.31 0.00 -0.57 0.00 0.00 31.44 29.43 1wa3 n GLU 60 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 1wa3 n LYS 61 N -2.15 1.68 -0.10 3.49 5.02 -0.21 -4.95 118.16 120.94 1wa3 n LYS 61 Ca 0.02 -1.19 0.00 0.00 -2.02 0.00 0.00 58.31 55.12 1wa3 n LYS 61 Cb 0.21 -1.48 0.00 0.00 -0.02 0.00 0.00 35.03 33.75 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 1.28 0.80 3.77 0.72 0.00 -0.66 -5.09 105.19 106.01 1wa3 n GLY 62 Ca 0.15 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.08 2.93 -0.21 4.61 0.00 -0.69 -4.92 121.76 121.41 1wa3 s ALA 63 Ca 0.00 0.97 -0.00 0.00 0.00 0.00 0.00 51.96 52.92 1wa3 s ALA 63 Cb 0.00 -3.40 0.02 0.00 0.00 0.00 0.00 23.12 19.74 1wa3 s ALA 63 CO 0.00 -0.74 -0.13 0.42 0.00 0.00 0.00 175.76 175.31 1wa3 s ILE 64 N -1.54 2.49 -0.16 0.00 1.09 0.36 -4.24 121.20 119.20 1wa3 s ILE 64 Ca 0.65 -0.96 -0.01 0.00 -1.10 0.00 0.00 60.65 59.23 1wa3 s ILE 64 Cb -0.29 -2.16 -0.01 0.00 -1.06 0.00 0.00 42.46 38.94 1wa3 s ILE 64 CO 0.35 0.38 -0.13 -0.63 -0.10 0.00 0.00 174.94 174.81 1wa3 s ILE 65 N 1.31 2.90 0.01 2.92 -1.09 -1.26 -1.19 121.20 124.79 1wa3 s ILE 65 Ca 0.02 -0.69 0.00 0.00 -2.23 0.00 0.00 60.65 57.76 1wa3 s ILE 65 Cb -0.15 -2.24 -0.00 0.00 -1.58 0.00 0.00 42.46 38.49 1wa3 s ILE 65 CO -0.08 0.50 0.00 0.61 -1.23 0.00 0.00 174.94 174.74 1wa3 n GLY 66 N 4.05 4.10 3.25 6.18 0.00 0.48 -0.50 105.19 122.74 1wa3 n GLY 66 Ca -0.19 -1.98 -0.26 0.00 0.00 0.00 0.00 46.02 43.59 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 -2.03 1.77 0.37 4.61 0.00 -0.44 -1.07 121.76 124.97 1wa3 s ALA 67 Ca 0.01 -1.02 0.03 0.00 0.00 0.00 0.00 51.96 50.97 1wa3 s ALA 67 Cb 0.00 -0.38 -0.01 0.00 0.00 0.00 0.00 23.12 22.73 1wa3 s ALA 67 CO 0.00 0.41 0.10 0.41 0.00 0.00 0.00 175.76 176.68 1wa3 n GLY 68 N 2.07 3.43 4.21 0.00 0.00 -0.12 -1.41 105.19 113.37 1wa3 n GLY 68 Ca -0.17 -2.15 -0.36 0.00 0.00 0.00 0.00 46.02 43.34 1wa3 n GLY 68 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 1wa3 n THR 69 N -0.86 -0.85 -2.65 2.61 -1.04 -1.05 -0.74 114.28 109.70 1wa3 n THR 69 Ca -0.08 0.00 -0.43 0.00 -2.04 0.00 0.00 64.05 61.50 1wa3 n THR 69 Cb 0.53 -1.49 -0.02 0.00 -1.82 0.00 0.00 70.33 67.53 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 -3.23 4.50 -0.32 12.58 1.01 -1.04 -4.26 120.40 129.64 1wa3 s VAL 70 Ca 0.74 1.67 0.03 0.00 0.00 0.00 0.00 61.98 64.42 1wa3 s VAL 70 Cb -0.41 -4.42 0.04 0.00 0.00 0.00 0.00 36.38 31.59 1wa3 s VAL 70 CO 0.91 -0.51 0.75 0.35 0.00 0.00 0.00 175.10 176.60 1wa3 n THR 71 N 5.93 0.33 -3.81 3.92 -2.24 -1.26 -4.54 114.28 112.61 1wa3 n THR 71 Ca 0.12 -0.67 -0.09 0.00 -2.27 0.00 0.00 64.05 61.14 1wa3 n THR 71 Cb 0.47 0.87 -0.07 0.00 -2.10 0.00 0.00 70.33 69.51 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 -0.49 0.05 0.32 3.42 1.04 -1.26 -5.04 113.70 111.73 1wa3 s SER 72 Ca 0.04 -0.58 0.02 0.00 0.48 0.00 0.00 55.95 55.91 1wa3 s SER 72 Cb 0.03 0.37 0.53 0.00 0.10 0.00 0.00 66.02 67.05 1wa3 s SER 72 CO 0.04 -0.76 1.88 0.58 0.98 0.00 0.00 173.24 175.96 1wa3 h VAL 73 N 2.67 1.20 -0.21 5.02 2.07 -1.96 -1.39 116.25 123.65 1wa3 h VAL 73 Ca -0.34 -0.71 0.05 0.00 0.82 0.00 0.00 66.70 66.52 1wa3 h VAL 73 Cb 1.21 0.73 -0.05 0.00 -1.52 0.00 0.00 31.29 31.66 1wa3 h VAL 73 CO 0.54 0.26 -0.12 -0.33 0.02 0.00 0.00 177.57 177.95 1wa3 h GLU 74 N 0.67 -0.09 -0.79 1.57 5.08 -1.99 0.21 114.58 119.23 1wa3 h GLU 74 Ca 0.15 0.01 -0.04 0.00 -1.00 0.00 0.00 59.36 58.47 1wa3 h GLU 74 Cb 0.25 0.02 -0.04 0.00 0.50 0.00 0.00 28.75 29.48 1wa3 h GLU 74 CO -0.00 -0.06 0.32 1.96 -1.00 0.00 0.00 179.01 180.22 1wa3 h GLN 75 N -0.10 1.18 -0.70 2.33 4.20 -1.90 -2.33 115.11 117.79 1wa3 h GLN 75 Ca 0.12 -0.21 -0.01 0.00 0.06 0.00 0.00 58.65 58.61 1wa3 h GLN 75 Cb 0.27 -0.19 -0.03 0.00 0.30 0.00 0.00 27.48 27.83 1wa3 h GLN 75 CO -0.27 0.95 0.42 0.00 -0.67 0.00 0.00 178.83 179.26 1wa3 h ARG 77 N 0.96 1.04 -0.38 0.00 2.43 -0.47 -1.76 114.38 116.20 1wa3 h ARG 77 Ca 0.25 -0.26 -0.07 0.00 -0.81 0.00 0.00 59.98 59.09 1wa3 h ARG 77 Cb -0.02 -0.13 -0.01 0.00 -0.42 0.00 0.00 29.97 29.39 1wa3 h ARG 77 CO -0.05 0.95 -0.02 0.87 -1.51 0.00 0.00 179.97 180.22 1wa3 h LYS 78 N 0.96 0.68 -0.17 0.20 1.57 -1.04 -0.20 116.57 118.57 1wa3 h LYS 78 Ca 0.20 -0.23 0.02 0.00 -1.87 0.00 0.00 60.65 58.77 1wa3 h LYS 78 Cb 0.40 -0.06 -0.02 0.00 0.08 0.00 0.00 32.23 32.63 1wa3 h LYS 78 CO 0.01 0.79 0.02 0.00 -0.57 0.00 0.00 179.45 179.70 1wa3 h ALA 79 N 0.87 0.16 -0.48 3.86 0.00 -0.91 -1.32 119.26 121.43 1wa3 h ALA 79 Ca 0.11 0.04 -0.03 0.00 0.00 0.00 0.00 54.91 55.02 1wa3 h ALA 79 Cb 0.49 0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.31 1wa3 h ALA 79 CO 0.02 -0.42 0.17 0.28 0.00 0.00 0.00 179.25 179.30 1wa3 h VAL 80 N 0.08 1.22 -0.64 0.00 2.07 -1.23 -1.01 116.25 116.74 1wa3 h VAL 80 Ca 0.07 -0.71 0.13 0.00 0.82 0.00 0.00 66.70 67.01 1wa3 h VAL 80 Cb 0.08 0.79 -0.04 0.00 -1.52 0.00 0.00 31.29 30.59 1wa3 h VAL 80 CO -0.11 0.26 0.44 -0.33 0.02 0.00 0.00 177.57 177.85 1wa3 h GLU 81 N 0.63 0.33 -0.01 1.57 5.08 -0.83 -2.09 114.58 119.26 1wa3 h GLU 81 Ca 0.16 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.50 1wa3 h GLU 81 Cb 0.24 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.41 1wa3 h GLU 81 CO -0.01 0.22 -0.19 -1.13 -1.00 0.00 0.00 179.01 176.90 1wa3 n SER 82 N -4.46 0.71 0.00 1.42 3.41 -0.51 -4.91 113.62 109.28 1wa3 n SER 82 Ca 0.11 -0.68 0.00 0.00 -0.26 0.00 0.00 58.87 58.05 1wa3 n SER 82 Cb 0.47 0.02 0.00 0.00 -0.26 0.00 0.00 64.21 64.44 1wa3 n SER 82 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1wa3 n GLY 83 N 1.32 1.33 3.72 5.00 0.00 -0.79 -3.35 105.19 112.43 1wa3 n GLY 83 Ca 0.13 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.73 1wa3 n GLY 83 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wa3 s ALA 84 N -2.00 3.88 -0.64 4.61 0.00 -0.44 -4.88 121.76 122.29 1wa3 s ALA 84 Ca 0.00 1.51 0.23 0.00 0.00 0.00 0.00 51.96 53.69 1wa3 s ALA 84 Cb 0.00 -3.67 -0.01 0.00 0.00 0.00 0.00 23.12 19.44 1wa3 s ALA 84 CO 0.00 -0.88 0.98 0.39 0.00 0.00 0.00 175.76 176.25 1wa3 n GLU 85 N 4.04 0.26 -3.81 0.00 1.02 0.35 -4.66 120.64 117.84 1wa3 n GLU 85 Ca 0.15 -0.02 -0.10 0.00 -0.02 0.00 0.00 57.16 57.18 1wa3 n GLU 85 Cb 0.36 -1.57 -0.06 0.00 -0.02 0.00 0.00 31.44 30.16 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 -3.18 0.08 -0.02 -0.32 -0.12 -1.26 -4.37 117.98 108.79 1wa3 s PHE 86 Ca 0.04 -0.45 0.02 0.00 -0.05 0.00 0.00 56.93 56.49 1wa3 s PHE 86 Cb 0.15 0.10 0.00 0.00 -0.63 0.00 0.00 43.02 42.64 1wa3 s PHE 86 CO 0.82 -0.69 -0.07 0.42 -0.05 0.00 0.00 175.22 175.65 1wa3 s ILE 87 N -3.88 0.61 -0.00 -4.49 -1.09 -0.33 -1.33 121.20 110.70 1wa3 s ILE 87 Ca 0.08 -0.27 0.02 0.00 -2.23 0.00 0.00 60.65 58.26 1wa3 s ILE 87 Cb 0.03 -0.55 -0.01 0.00 -1.58 0.00 0.00 42.46 40.35 1wa3 s ILE 87 CO -0.07 0.20 -0.08 -0.69 -1.23 0.00 0.00 174.94 173.07 1wa3 s VAL 88 N 0.21 0.63 0.12 2.92 1.01 -0.50 -0.51 120.40 124.27 1wa3 s VAL 88 Ca -0.03 -0.39 0.04 0.00 0.00 0.00 0.00 61.98 61.61 1wa3 s VAL 88 Cb -0.07 -0.54 -0.04 0.00 0.00 0.00 0.00 36.38 35.73 1wa3 s VAL 88 CO 0.00 0.15 -0.11 -0.94 0.00 0.00 0.00 175.10 174.20 1wa3 s SER 89 N -0.27 1.68 0.37 3.32 1.04 -1.03 -2.49 113.70 116.31 1wa3 s SER 89 Ca 0.02 -0.88 0.27 0.00 0.48 0.00 0.00 55.95 55.85 1wa3 s SER 89 Cb -0.03 -0.01 1.17 0.00 0.10 0.00 0.00 66.02 67.24 1wa3 s SER 89 CO -0.00 -0.26 1.82 1.55 0.98 0.00 0.00 173.24 177.32 1wa3 h PRO 90 N 3.29 0.00 -5.00 4.02 0.13 -1.90 -2.30 132.00 130.25 1wa3 h PRO 90 Ca -0.38 0.00 -0.56 0.00 -0.87 0.00 0.00 66.00 64.19 1wa3 h PRO 90 Cb 1.19 0.00 -0.13 0.00 0.13 0.00 0.00 31.00 32.19 1wa3 h PRO 90 CO 0.56 0.00 -0.49 -3.38 -0.23 0.00 0.00 178.00 174.46 1wa3 s HIS 91 N -3.47 1.78 -0.27 1.56 -3.43 -1.25 -4.15 115.29 106.07 1wa3 s HIS 91 Ca 0.02 -1.43 -0.11 0.00 -0.80 0.00 0.00 55.06 52.74 1wa3 s HIS 91 Cb 0.09 -1.05 -0.05 0.00 -1.43 0.00 0.00 32.58 30.14 1wa3 s HIS 91 CO 0.42 -0.48 0.18 -1.17 -2.00 0.00 0.00 174.74 171.69 1wa3 s LEU 92 N -3.58 4.02 -0.24 5.38 2.96 -0.87 -1.62 118.68 124.72 1wa3 s LEU 92 Ca 0.26 0.01 0.02 0.00 -0.22 0.00 0.00 54.13 54.20 1wa3 s LEU 92 Cb 0.01 -2.11 0.05 0.00 0.50 0.00 0.00 46.19 44.64 1wa3 s LEU 92 CO 0.18 -0.02 -0.13 -0.62 -1.32 0.00 0.00 176.35 174.44 1wa3 s ASP 93 N 1.57 4.03 0.33 3.68 2.15 -1.26 -5.02 116.67 122.15 1wa3 s ASP 93 Ca 0.07 -1.17 0.05 0.00 0.43 0.00 0.00 52.55 51.93 1wa3 s ASP 93 Cb -0.15 -1.49 0.59 0.00 -0.30 0.00 0.00 42.92 41.56 1wa3 s ASP 93 CO 0.09 -0.14 1.84 1.05 -0.17 0.00 0.00 175.17 177.84 1wa3 h GLU 94 N 7.83 0.45 -0.40 4.34 9.09 -1.99 -1.63 114.58 132.27 1wa3 h GLU 94 Ca -0.26 -0.12 -0.06 0.00 0.05 0.00 0.00 59.36 58.98 1wa3 h GLU 94 Cb 1.07 -0.05 -0.01 0.00 -1.65 0.00 0.00 28.75 28.10 1wa3 h GLU 94 CO 0.50 0.55 0.03 0.93 0.05 0.00 0.00 179.01 181.07 1wa3 h GLU 95 N 0.42 0.69 -0.61 1.06 5.08 -1.99 -1.81 114.58 117.42 1wa3 h GLU 95 Ca 0.08 -0.21 -0.04 0.00 -1.00 0.00 0.00 59.36 58.20 1wa3 h GLU 95 Cb 0.43 -0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.59 1wa3 h GLU 95 CO 0.02 0.76 0.23 0.82 -1.00 0.00 0.00 179.01 179.84 1wa3 h ILE 96 N 0.52 1.23 -0.39 3.13 2.04 -1.90 -1.50 117.51 120.64 1wa3 h ILE 96 Ca 0.12 -0.75 0.04 0.00 1.00 0.00 0.00 64.86 65.26 1wa3 h ILE 96 Cb 0.44 0.58 -0.04 0.00 -0.74 0.00 0.00 36.82 37.06 1wa3 h ILE 96 CO 0.02 0.29 0.17 -1.28 0.00 0.00 0.00 178.15 177.35 1wa3 h SER 97 N 0.86 0.22 -0.72 1.72 0.87 -1.19 0.12 113.55 115.42 1wa3 h SER 97 Ca 0.20 0.03 -0.03 0.00 -1.23 0.00 0.00 61.79 60.77 1wa3 h SER 97 Cb 0.23 -0.01 -0.03 0.00 -0.44 0.00 0.00 62.40 62.15 1wa3 h SER 97 CO -0.01 0.17 0.34 1.56 -0.53 0.00 0.00 176.83 178.36 1wa3 h GLN 98 N 0.35 1.04 -0.36 2.24 4.20 -1.23 0.21 115.11 121.56 1wa3 h GLN 98 Ca 0.17 -0.15 -0.06 0.00 0.06 0.00 0.00 58.65 58.67 1wa3 h GLN 98 Cb 0.12 -0.19 -0.01 0.00 0.30 0.00 0.00 27.48 27.70 1wa3 h GLN 98 CO -0.15 0.81 -0.00 0.35 -0.67 0.00 0.00 178.83 179.18 1wa3 h PHE 99 N 1.01 0.70 -0.41 2.96 3.57 -0.78 -1.75 116.94 122.24 1wa3 h PHE 99 Ca 0.25 -0.12 -0.12 0.00 3.53 0.00 0.00 57.97 61.51 1wa3 h PHE 99 Cb 0.12 -0.18 -0.01 0.00 2.79 0.00 0.00 35.95 38.67 1wa3 h PHE 99 CO 0.01 0.74 -0.22 0.00 -2.23 0.00 0.00 178.31 176.61 1wa3 h LYS 101 N 0.71 0.01 -0.78 0.00 3.64 -0.78 0.14 116.57 119.51 1wa3 h LYS 101 Ca 0.10 -0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 59.48 1wa3 h LYS 101 Cb 0.74 -0.00 -0.04 0.00 -0.41 0.00 0.00 32.23 32.52 1wa3 h LYS 101 CO 0.06 0.00 0.48 0.93 -2.27 0.00 0.00 179.45 178.66 1wa3 h GLU 102 N 0.01 1.05 0.00 1.90 5.08 -0.82 -2.58 114.58 119.21 1wa3 h GLU 102 Ca 0.13 -0.08 0.00 0.00 -1.00 0.00 0.00 59.36 58.41 1wa3 h GLU 102 Cb 0.20 -0.22 0.00 0.00 0.50 0.00 0.00 28.75 29.22 1wa3 h GLU 102 CO -0.27 0.72 -0.06 1.63 -1.00 0.00 0.00 179.01 180.03 1wa3 n LYS 103 N -4.50 0.07 -3.21 2.33 4.76 -0.26 -4.93 118.16 112.42 1wa3 n LYS 103 Ca 0.07 0.05 -0.16 0.00 -2.87 0.00 0.00 58.31 55.41 1wa3 n LYS 103 Cb 0.04 -1.58 0.05 0.00 -1.84 0.00 0.00 35.03 31.71 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 1.45 -0.04 3.36 0.72 0.00 -0.05 -5.04 105.19 105.59 1wa3 n GLY 104 Ca 0.06 -0.06 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 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 -3.21 2.66 0.14 1.61 1.01 -0.68 -5.05 120.40 116.89 1wa3 s VAL 105 Ca 0.36 -0.84 -0.32 0.00 0.00 0.00 0.00 61.98 61.18 1wa3 s VAL 105 Cb -0.16 -2.04 -0.11 0.00 0.00 0.00 0.00 36.38 34.07 1wa3 s VAL 105 CO 0.48 0.56 1.80 0.33 0.00 0.00 0.00 175.10 178.28 1wa3 n PHE 106 N 2.94 2.64 -4.96 5.22 7.35 -1.26 -4.47 117.46 124.91 1wa3 n PHE 106 Ca -0.18 -0.08 -0.32 0.00 -0.76 0.00 0.00 57.45 56.11 1wa3 n PHE 106 Cb 0.52 -2.71 -0.15 0.00 0.35 0.00 0.00 39.48 37.49 1wa3 n PHE 106 CO 0.00 0.00 0.00 -0.47 -0.76 0.00 0.00 176.76 175.53 1wa3 s TYR 107 N 2.25 2.70 -0.40 -5.13 5.04 -1.26 -1.18 117.35 119.37 1wa3 s TYR 107 Ca 0.80 -0.75 0.02 0.00 -2.44 0.00 0.00 57.07 54.71 1wa3 s TYR 107 Cb -0.50 -1.77 0.11 0.00 0.35 0.00 0.00 41.96 40.15 1wa3 s TYR 107 CO 0.36 -0.25 0.14 1.41 -1.34 0.00 0.00 175.55 175.86 1wa3 s MET 108 N 0.24 1.72 0.67 4.97 -2.45 0.33 -4.98 119.30 119.79 1wa3 s MET 108 Ca -0.12 -2.04 -0.13 0.00 -1.25 0.00 0.00 55.69 52.16 1wa3 s MET 108 Cb -0.16 -3.32 -0.00 0.00 1.25 0.00 0.00 34.83 32.60 1wa3 s MET 108 CO 0.06 -1.01 1.07 -1.25 1.05 0.00 0.00 175.02 174.95 1wa3 s PRO 109 N 0.68 2.94 -0.04 4.11 0.04 -1.26 -2.47 135.00 139.00 1wa3 s PRO 109 Ca 0.12 1.14 -0.04 0.00 0.04 0.00 0.00 61.00 62.26 1wa3 s PRO 109 Cb -0.21 -1.98 -0.04 0.00 0.04 0.00 0.00 34.50 32.31 1wa3 s PRO 109 CO -0.06 -1.11 0.17 0.20 0.04 0.00 0.00 177.00 176.24 1wa3 s GLY 110 N -3.21 2.17 0.10 0.56 0.00 -0.64 -0.89 107.32 105.41 1wa3 s GLY 110 Ca 0.62 -0.73 0.02 0.00 0.00 0.00 0.00 44.72 44.63 1wa3 s GLY 110 CO 0.47 -0.57 -0.07 -1.34 0.00 0.00 0.00 173.10 171.59 1wa3 s VAL 111 N -1.24 0.71 0.00 1.40 -7.23 -0.02 -2.06 120.40 111.96 1wa3 s VAL 111 Ca 0.24 -1.93 0.00 0.00 -1.81 0.00 0.00 61.98 58.47 1wa3 s VAL 111 Cb -0.12 -1.68 0.00 0.00 0.56 0.00 0.00 36.38 35.13 1wa3 s VAL 111 CO 0.15 -0.87 0.06 0.80 -0.31 0.00 0.00 175.10 174.93 1wa3 n MET 112 N -0.04 0.86 -4.10 4.82 1.56 -1.26 -2.43 117.12 116.54 1wa3 n MET 112 Ca -0.12 -0.06 -0.09 0.00 -0.27 0.00 0.00 57.70 57.15 1wa3 n MET 112 Cb 0.61 -0.37 -0.10 0.00 2.15 0.00 0.00 33.22 35.51 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 -0.14 0.40 0.41 1.12 -4.23 -1.26 -5.04 115.64 106.89 1wa3 s THR 113 Ca 0.00 -1.64 0.08 0.00 -1.18 0.00 0.00 61.69 58.95 1wa3 s THR 113 Cb 0.00 -1.29 0.23 0.00 1.34 0.00 0.00 72.50 72.78 1wa3 s THR 113 CO 0.00 -0.82 2.02 -0.65 -0.54 0.00 0.00 174.62 174.63 1wa3 h PRO 114 N 3.45 0.42 -0.27 3.99 0.11 -1.99 -0.29 132.00 137.42 1wa3 h PRO 114 Ca -0.34 -0.05 -0.07 0.00 0.11 0.00 0.00 66.00 65.65 1wa3 h PRO 114 Cb 1.17 -0.08 -0.01 0.00 0.11 0.00 0.00 31.00 32.18 1wa3 h PRO 114 CO 0.59 0.35 -0.11 1.15 -0.21 0.00 0.00 178.00 179.77 1wa3 h THR 115 N 0.42 1.29 -0.73 -1.15 2.02 -2.00 -0.12 112.91 112.64 1wa3 h THR 115 Ca 0.11 -1.17 -0.01 0.00 0.77 0.00 0.00 66.41 66.10 1wa3 h THR 115 Cb 0.08 1.49 -0.03 0.00 -1.74 0.00 0.00 68.15 67.95 1wa3 h THR 115 CO -0.01 0.37 0.40 -0.33 0.37 0.00 0.00 175.52 176.32 1wa3 h GLU 116 N 0.29 1.02 0.02 6.66 5.08 -1.90 -2.30 114.58 123.46 1wa3 h GLU 116 Ca 0.06 -0.12 0.02 0.00 -1.00 0.00 0.00 59.36 58.33 1wa3 h GLU 116 Cb 0.60 -0.20 -0.03 0.00 0.50 0.00 0.00 28.75 29.63 1wa3 h GLU 116 CO 0.03 0.76 -0.16 1.25 -1.00 0.00 0.00 179.01 179.90 1wa3 h LEU 117 N 1.01 -0.45 -0.68 1.33 6.46 -0.84 -0.88 115.31 121.26 1wa3 h LEU 117 Ca 0.26 0.06 0.01 0.00 -0.12 0.00 0.00 57.88 58.09 1wa3 h LEU 117 Cb 0.04 0.18 -0.04 0.00 -0.73 0.00 0.00 40.66 40.12 1wa3 h LEU 117 CO -0.04 -0.22 0.44 0.58 -0.62 0.00 0.00 178.44 178.59 1wa3 h VAL 118 N -0.27 1.15 -0.45 1.05 2.07 -0.90 0.15 116.25 119.05 1wa3 h VAL 118 Ca 0.05 -0.31 0.05 0.00 0.82 0.00 0.00 66.70 67.31 1wa3 h VAL 118 Cb 0.32 0.18 -0.05 0.00 -1.52 0.00 0.00 31.29 30.22 1wa3 h VAL 118 CO -0.14 0.16 0.19 0.50 0.02 0.00 0.00 177.57 178.31 1wa3 h LYS 119 N 0.90 0.37 -0.56 1.57 3.64 -1.28 0.49 116.57 121.70 1wa3 h LYS 119 Ca 0.26 -0.02 -0.02 0.00 -1.27 0.00 0.00 60.65 59.60 1wa3 h LYS 119 Cb -0.07 -0.08 -0.03 0.00 -0.41 0.00 0.00 32.23 31.64 1wa3 h LYS 119 CO -0.07 0.25 0.28 0.00 -2.27 0.00 0.00 179.45 177.64 1wa3 h ALA 120 N 1.27 0.72 -0.92 5.00 0.00 -0.60 -1.82 119.26 122.91 1wa3 h ALA 120 Ca 0.21 -0.12 0.08 0.00 0.00 0.00 0.00 54.91 55.08 1wa3 h ALA 120 Cb 0.17 -0.22 -0.06 0.00 0.00 0.00 0.00 17.79 17.67 1wa3 h ALA 120 CO -0.18 0.27 0.59 0.52 0.00 0.00 0.00 179.25 180.45 1wa3 h MET 121 N 0.75 0.97 0.00 0.00 2.86 -0.27 -1.32 114.93 117.91 1wa3 h MET 121 Ca 0.19 -0.06 -0.02 0.00 -2.06 0.00 0.00 59.70 57.76 1wa3 h MET 121 Cb 0.10 -0.22 -0.00 0.00 0.06 0.00 0.00 31.60 31.53 1wa3 h MET 121 CO -0.03 0.64 -0.07 0.87 1.06 0.00 0.00 176.91 179.38 1wa3 h LYS 122 N 1.00 0.00 -0.11 1.72 1.57 -0.12 -1.01 116.57 119.62 1wa3 h LYS 122 Ca 0.41 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.19 1wa3 h LYS 122 Cb 0.28 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.59 1wa3 h LYS 122 CO -0.16 0.07 0.00 1.28 -0.57 0.00 0.00 179.45 180.07 1wa3 n LEU 123 N -3.28 1.22 0.00 2.94 4.77 -0.60 -4.91 117.00 117.14 1wa3 n LEU 123 Ca -0.01 -0.49 0.00 0.00 -0.03 0.00 0.00 56.01 55.48 1wa3 n LEU 123 Cb 0.28 -0.07 0.00 0.00 -2.33 0.00 0.00 43.42 41.30 1wa3 n LEU 123 CO 0.28 0.25 0.00 0.61 -1.33 0.00 0.00 177.39 177.20 1wa3 n GLY 124 N 1.05 0.68 3.78 -0.72 0.00 -0.38 -5.02 105.19 104.58 1wa3 n GLY 124 Ca 0.16 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.81 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 -2.04 3.58 0.00 1.61 3.76 -0.63 -4.92 115.29 116.65 1wa3 s HIS 125 Ca 0.00 0.81 0.00 0.00 -0.15 0.00 0.00 55.06 55.72 1wa3 s HIS 125 Cb 0.00 -2.35 0.00 0.00 1.11 0.00 0.00 32.58 31.34 1wa3 s HIS 125 CO 0.00 0.40 0.00 0.25 -0.85 0.00 0.00 174.74 174.54 1wa3 n THR 126 N 2.85 0.00 -3.69 1.30 -2.24 -1.26 -3.63 114.28 107.62 1wa3 n THR 126 Ca -0.12 -0.17 -0.38 0.00 -2.27 0.00 0.00 64.05 61.11 1wa3 n THR 126 Cb 0.52 0.66 -0.12 0.00 -2.10 0.00 0.00 70.33 69.29 1wa3 n THR 126 CO 0.00 0.00 0.00 -0.63 -0.57 0.00 0.00 175.07 173.87 1wa3 s ILE 127 N -1.28 4.42 0.01 2.28 1.01 -1.26 -0.72 121.20 125.66 1wa3 s ILE 127 Ca 0.00 -0.48 0.06 0.00 0.00 0.00 0.00 60.65 60.23 1wa3 s ILE 127 Cb 0.00 -3.25 -0.02 0.00 0.01 0.00 0.00 42.46 39.20 1wa3 s ILE 127 CO 0.00 0.09 -0.18 -0.76 0.00 0.00 0.00 174.94 174.09 1wa3 s LEU 128 N 1.58 2.10 0.22 2.97 2.01 -0.19 -4.60 118.68 122.77 1wa3 s LEU 128 Ca 0.04 -0.40 -0.29 0.00 0.01 0.00 0.00 54.13 53.48 1wa3 s LEU 128 Cb -0.17 -0.88 -0.09 0.00 0.01 0.00 0.00 46.19 45.06 1wa3 s LEU 128 CO 0.05 0.17 0.92 -0.75 1.01 0.00 0.00 176.35 177.76 1wa3 s LYS 129 N -0.77 4.81 -0.32 1.70 2.20 -0.07 -0.46 119.74 126.84 1wa3 s LYS 129 Ca 0.06 1.45 -0.07 0.00 -0.36 0.00 0.00 55.97 57.05 1wa3 s LYS 129 Cb -0.08 -3.29 0.03 0.00 -1.51 0.00 0.00 37.83 32.98 1wa3 s LYS 129 CO 0.00 0.50 0.10 -1.17 -0.36 0.00 0.00 175.35 174.42 1wa3 s LEU 130 N -1.07 4.13 -0.06 5.43 2.96 -0.79 -0.84 118.68 128.45 1wa3 s LEU 130 Ca 0.41 -0.95 -0.03 0.00 -0.22 0.00 0.00 54.13 53.33 1wa3 s LEU 130 Cb -0.25 -1.88 0.03 0.00 0.50 0.00 0.00 46.19 44.58 1wa3 s LEU 130 CO 0.31 -0.27 0.13 0.12 -1.32 0.00 0.00 176.35 175.32 1wa3 s PHE 131 N 1.45 -0.15 -0.11 5.38 5.36 -1.02 -1.18 117.98 127.70 1wa3 s PHE 131 Ca 0.00 0.42 -0.25 0.00 -0.96 0.00 0.00 56.93 56.14 1wa3 s PHE 131 Cb -0.18 -0.04 -0.02 0.00 -0.34 0.00 0.00 43.02 42.43 1wa3 s PHE 131 CO 0.03 -0.13 0.79 -1.25 -1.46 0.00 0.00 175.22 173.20 1wa3 s PRO 132 N 0.74 4.37 0.35 10.12 0.04 -1.26 -4.37 135.00 145.00 1wa3 s PRO 132 Ca -0.06 0.99 0.07 0.00 0.04 0.00 0.00 61.00 62.04 1wa3 s PRO 132 Cb -0.07 -3.52 0.77 0.00 0.04 0.00 0.00 34.50 31.72 1wa3 s PRO 132 CO -0.04 -0.15 1.90 0.78 0.04 0.00 0.00 177.00 179.53 1wa3 h GLY 133 N 7.58 1.15 2.00 0.56 0.00 -0.85 -1.92 103.07 111.58 1wa3 h GLY 133 Ca -0.35 -0.31 0.00 0.00 0.00 0.00 0.00 47.33 46.67 1wa3 h GLY 133 CO 0.79 0.15 0.00 1.05 0.00 0.00 0.00 176.54 178.53 1wa3 h GLU 134 N 0.74 0.00 0.08 4.80 9.09 -1.62 0.25 114.58 127.92 1wa3 h GLU 134 Ca 0.41 0.00 -0.33 0.00 0.05 0.00 0.00 59.36 59.49 1wa3 h GLU 134 Cb 0.55 0.00 -0.03 0.00 -1.65 0.00 0.00 28.75 27.62 1wa3 h GLU 134 CO -0.17 0.00 -1.80 0.28 0.05 0.00 0.00 179.01 177.37 1wa3 n VAL 135 N -2.89 1.69 -0.05 -1.06 0.31 -0.74 -4.53 118.33 111.06 1wa3 n VAL 135 Ca 0.01 -0.45 -0.10 0.00 -0.01 0.00 0.00 64.34 63.80 1wa3 n VAL 135 Cb 0.30 -1.83 -0.15 0.00 -0.91 0.00 0.00 33.84 31.26 1wa3 n VAL 135 CO 0.00 0.00 0.00 1.33 -1.32 0.00 0.00 176.83 176.84 1wa3 n VAL 136 N -3.80 1.53 -0.56 2.52 0.24 -1.13 -5.09 118.33 112.04 1wa3 n VAL 136 Ca -0.33 -0.81 0.07 0.00 -2.04 0.00 0.00 64.34 61.23 1wa3 n VAL 136 Cb 0.93 -0.83 -0.02 0.00 -1.47 0.00 0.00 33.84 32.44 1wa3 n VAL 136 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1wa3 n GLY 137 N 1.65 -1.83 0.31 7.63 0.00 0.86 -3.34 105.19 110.48 1wa3 n GLY 137 Ca -0.24 -1.37 0.17 0.00 0.00 0.00 0.00 46.02 44.58 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 -0.53 0.00 -0.67 1.61 0.11 -1.93 -1.98 132.00 128.62 1wa3 h PRO 138 Ca -0.01 0.00 0.06 0.00 0.11 0.00 0.00 66.00 66.16 1wa3 h PRO 138 Cb 0.52 0.00 -0.04 0.00 0.11 0.00 0.00 31.00 31.59 1wa3 h PRO 138 CO 0.01 0.00 0.44 1.96 -0.21 0.00 0.00 178.00 180.20 1wa3 h GLN 139 N 0.00 0.67 -0.25 1.05 7.50 -1.98 -0.85 115.11 121.26 1wa3 h GLN 139 Ca 0.01 -0.04 -0.01 0.00 0.50 0.00 0.00 58.65 59.11 1wa3 h GLN 139 Cb 0.07 -0.15 -0.01 0.00 0.05 0.00 0.00 27.48 27.44 1wa3 h GLN 139 CO -0.00 0.45 0.13 0.35 -1.50 0.00 0.00 178.83 178.26 1wa3 h PHE 140 N 0.69 0.34 -0.32 2.96 3.57 -1.35 0.32 116.94 123.16 1wa3 h PHE 140 Ca 0.28 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.78 1wa3 h PHE 140 Cb 0.24 -0.11 -0.02 0.00 2.79 0.00 0.00 35.95 38.85 1wa3 h PHE 140 CO -0.00 0.30 0.21 0.28 -2.23 0.00 0.00 178.31 176.87 1wa3 h VAL 141 N 0.29 1.09 -0.76 1.41 2.07 -1.48 -1.21 116.25 117.65 1wa3 h VAL 141 Ca 0.09 -0.17 0.01 0.00 0.82 0.00 0.00 66.70 67.45 1wa3 h VAL 141 Cb 0.07 0.63 -0.04 0.00 -1.52 0.00 0.00 31.29 30.43 1wa3 h VAL 141 CO -0.01 0.08 0.50 0.11 0.02 0.00 0.00 177.57 178.27 1wa3 h LYS 142 N 0.43 0.97 -0.15 1.57 1.57 -1.10 -2.92 116.57 116.94 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 -0.04 -0.22 -0.01 0.00 0.08 0.00 0.00 32.23 32.04 1wa3 h LYS 142 CO -0.02 0.64 -0.07 0.00 -0.57 0.00 0.00 179.45 179.43 1wa3 h ALA 143 N 1.29 1.61 0.00 3.86 0.00 -0.47 -2.51 119.26 123.04 1wa3 h ALA 143 Ca 0.28 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 55.04 1wa3 h ALA 143 Cb -0.08 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.63 1wa3 h ALA 143 CO -0.07 0.28 0.00 0.52 0.00 0.00 0.00 179.25 179.98 1wa3 h MET 144 N 0.22 0.00 -0.46 0.00 2.86 -1.06 -3.32 114.93 113.17 1wa3 h MET 144 Ca 0.05 0.00 -0.04 0.00 -2.06 0.00 0.00 59.70 57.65 1wa3 h MET 144 Cb 0.27 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 31.90 1wa3 h MET 144 CO 0.01 0.00 0.12 0.87 1.06 0.00 0.00 176.91 178.97 1wa3 h LYS 145 N 0.00 0.68 0.17 1.72 1.79 -1.28 -0.48 116.57 119.17 1wa3 h LYS 145 Ca 0.00 -0.12 -0.01 0.00 -2.18 0.00 0.00 60.65 58.34 1wa3 h LYS 145 Cb 0.82 -0.11 0.00 0.00 -1.58 0.00 0.00 32.23 31.36 1wa3 h LYS 145 CO 0.00 0.62 -0.08 0.78 -1.08 0.00 0.00 179.45 179.69 1wa3 h GLY 146 N 0.87 -0.24 2.00 3.86 0.00 -1.71 -2.99 103.07 104.87 1wa3 h GLY 146 Ca 0.15 0.09 -0.05 0.00 0.00 0.00 0.00 47.33 47.52 1wa3 h GLY 146 CO -0.00 -0.09 -0.25 -0.56 0.00 0.00 0.00 176.54 175.64 1wa3 h PRO 147 N -0.23 0.00 -2.11 4.80 0.13 -1.76 -3.37 132.00 129.46 1wa3 h PRO 147 Ca -0.02 0.00 -0.55 0.00 -0.87 0.00 0.00 66.00 64.56 1wa3 h PRO 147 Cb 0.17 0.00 -0.41 0.00 0.13 0.00 0.00 31.00 30.90 1wa3 h PRO 147 CO 0.04 0.25 -0.93 1.19 -0.23 0.00 0.00 178.00 178.32 1wa3 n PHE 148 N -3.43 1.69 0.30 1.56 3.01 -0.19 -4.95 117.46 115.44 1wa3 n PHE 148 Ca -0.00 -3.87 0.19 0.00 1.01 0.00 0.00 57.45 54.78 1wa3 n PHE 148 Cb 0.44 -0.45 0.87 0.00 -0.01 0.00 0.00 39.48 40.34 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 3.41 0.00 -0.00 -1.08 0.13 -1.68 -2.38 132.00 130.39 1wa3 h PRO 149 Ca 0.12 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.25 1wa3 h PRO 149 Cb 0.77 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.90 1wa3 h PRO 149 CO 0.63 0.01 -0.48 0.27 -0.23 0.00 0.00 178.00 178.21 1wa3 n ASN 150 N -3.12 0.50 -4.74 1.44 6.94 -1.26 -4.91 115.26 110.11 1wa3 n ASN 150 Ca -0.01 -0.25 -0.41 0.00 -0.02 0.00 0.00 54.58 53.89 1wa3 n ASN 150 Cb 0.22 0.23 -0.05 0.00 -2.36 0.00 0.00 39.78 37.82 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 -2.98 4.48 -0.08 3.53 1.01 -0.90 -4.92 120.40 120.54 1wa3 s VAL 151 Ca 0.12 1.96 0.04 0.00 0.00 0.00 0.00 61.98 64.09 1wa3 s VAL 151 Cb 0.18 -4.27 -0.01 0.00 0.00 0.00 0.00 36.38 32.27 1wa3 s VAL 151 CO 0.69 0.37 -0.20 -0.54 0.00 0.00 0.00 175.10 175.42 1wa3 s LYS 152 N -0.25 2.85 0.10 2.72 1.02 0.10 -4.99 119.74 121.28 1wa3 s LYS 152 Ca 0.44 -0.80 0.05 0.00 0.02 0.00 0.00 55.97 55.67 1wa3 s LYS 152 Cb -0.23 -2.35 -0.04 0.00 -0.52 0.00 0.00 37.83 34.69 1wa3 s LYS 152 CO 0.28 0.35 0.02 -0.06 -0.92 0.00 0.00 175.35 175.03 1wa3 s PHE 153 N -0.05 3.02 -0.44 3.18 0.40 -1.26 -1.02 117.98 121.82 1wa3 s PHE 153 Ca -0.05 -0.02 0.02 0.00 -0.60 0.00 0.00 56.93 56.28 1wa3 s PHE 153 Cb -0.14 -1.53 0.13 0.00 0.51 0.00 0.00 43.02 41.98 1wa3 s PHE 153 CO 0.04 0.49 0.22 0.08 0.70 0.00 0.00 175.22 176.76 1wa3 s VAL 154 N -1.40 1.70 0.44 -0.44 1.01 0.39 -1.09 120.40 121.01 1wa3 s VAL 154 Ca 0.27 -2.62 -0.24 0.00 0.00 0.00 0.00 61.98 59.39 1wa3 s VAL 154 Cb -0.11 -2.20 -0.08 0.00 0.00 0.00 0.00 36.38 33.99 1wa3 s VAL 154 CO 0.19 -0.83 1.23 -2.16 0.00 0.00 0.00 175.10 173.53 1wa3 s PRO 155 N 0.35 3.81 -0.01 2.72 0.04 -1.25 -1.88 135.00 138.78 1wa3 s PRO 155 Ca 0.16 1.96 0.02 0.00 0.04 0.00 0.00 61.00 63.19 1wa3 s PRO 155 Cb -0.24 -2.56 -0.00 0.00 0.04 0.00 0.00 34.50 31.74 1wa3 s PRO 155 CO -0.02 -0.56 -0.08 0.99 0.04 0.00 0.00 177.00 177.36 1wa3 s THR 156 N -1.40 0.63 0.00 1.26 2.01 -0.33 -0.66 115.64 117.15 1wa3 s THR 156 Ca 0.61 -0.33 0.00 0.00 0.31 0.00 0.00 61.69 62.28 1wa3 s THR 156 Cb -0.33 -0.54 0.00 0.00 0.01 0.00 0.00 72.50 71.64 1wa3 s THR 156 CO 0.42 0.18 0.00 0.61 -0.69 0.00 0.00 174.62 175.14 1wa3 n GLY 157 N 2.94 2.16 2.27 4.40 0.00 -1.26 -0.53 105.19 115.18 1wa3 n GLY 157 Ca -0.14 -0.54 0.00 0.00 0.00 0.00 0.00 46.02 45.34 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 0.00 0.46 3.72 -0.02 0.00 -1.26 -1.87 105.19 106.23 1wa3 n GLY 158 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 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 -2.02 2.56 0.25 1.61 1.01 -1.26 -4.94 120.40 117.61 1wa3 s VAL 159 Ca 0.00 0.42 -0.01 0.00 0.00 0.00 0.00 61.98 62.39 1wa3 s VAL 159 Cb 0.00 -3.27 0.00 0.00 0.00 0.00 0.00 36.38 33.12 1wa3 s VAL 159 CO 0.00 0.04 0.34 -0.46 0.00 0.00 0.00 175.10 175.02 1wa3 n ASN 160 N 3.56 -0.93 0.28 3.32 0.23 -1.26 -4.59 115.26 115.87 1wa3 n ASN 160 Ca 0.12 -2.39 0.16 0.00 -0.53 0.00 0.00 54.58 51.94 1wa3 n ASN 160 Cb 0.39 1.77 0.79 0.00 -2.08 0.00 0.00 39.78 40.64 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 0.02 -4.53 3.38 -1.93 -0.86 115.31 111.39 1wa3 h LEU 161 Ca -0.19 0.00 -0.27 0.00 0.09 0.00 0.00 57.88 57.51 1wa3 h LEU 161 Cb 0.86 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.62 1wa3 h LEU 161 CO 0.26 0.07 -1.14 0.44 0.09 0.00 0.00 178.44 178.16 1wa3 h ASP 162 N 0.00 0.67 -0.01 -0.43 3.32 -1.97 -3.37 116.42 114.62 1wa3 h ASP 162 Ca -0.00 -0.60 0.00 0.00 0.02 0.00 0.00 57.03 56.45 1wa3 h ASP 162 Cb 0.37 -0.21 0.00 0.00 0.22 0.00 0.00 39.33 39.71 1wa3 h ASP 162 CO 0.01 1.43 -0.03 -0.46 -1.72 0.00 0.00 179.24 178.46 1wa3 n ASN 163 N -3.72 1.72 -0.25 6.45 0.23 -0.99 -4.69 115.26 114.01 1wa3 n ASN 163 Ca -0.10 -1.36 -0.01 0.00 -0.53 0.00 0.00 54.58 52.58 1wa3 n ASN 163 Cb 0.94 0.07 0.11 0.00 -2.08 0.00 0.00 39.78 38.83 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 1.80 0.97 0.00 3.53 3.04 -1.34 -0.97 116.25 123.28 1wa3 h VAL 164 Ca 0.00 -0.26 -0.03 0.00 -1.01 0.00 0.00 66.70 65.40 1wa3 h VAL 164 Cb 0.40 0.16 -0.00 0.00 -2.01 0.00 0.00 31.29 29.83 1wa3 h VAL 164 CO 0.00 0.14 -0.14 0.00 -1.01 0.00 0.00 177.57 176.55 1wa3 h GLU 166 N 0.00 0.95 -0.29 0.00 4.39 -1.50 0.78 114.58 118.91 1wa3 h GLU 166 Ca -0.00 -0.36 -0.02 0.00 0.34 0.00 0.00 59.36 59.31 1wa3 h GLU 166 Cb 0.34 -0.05 -0.01 0.00 -0.10 0.00 0.00 28.75 28.93 1wa3 h GLU 166 CO 0.02 1.03 0.10 -1.49 -1.16 0.00 0.00 179.01 177.50 1wa3 h TRP 167 N 0.84 0.46 -0.71 4.33 4.06 -1.15 -0.83 115.95 122.94 1wa3 h TRP 167 Ca 0.12 -0.04 -0.06 0.00 2.06 0.00 0.00 58.89 60.97 1wa3 h TRP 167 Cb 0.70 -0.13 -0.03 0.00 -1.00 0.00 0.00 29.16 28.70 1wa3 h TRP 167 CO 0.04 0.48 0.22 0.74 -3.56 0.00 0.00 178.44 176.36 1wa3 h PHE 168 N 0.31 1.15 0.00 0.49 -1.00 -1.28 -2.20 116.94 114.41 1wa3 h PHE 168 Ca 0.09 -0.12 -0.02 0.00 2.81 0.00 0.00 57.97 60.74 1wa3 h PHE 168 Cb 0.23 -0.33 -0.00 0.00 3.61 0.00 0.00 35.95 39.46 1wa3 h PHE 168 CO 0.00 0.91 -0.09 0.87 -1.61 0.00 0.00 178.31 178.39 1wa3 h LYS 169 N 1.05 0.00 0.00 1.51 1.57 -0.74 -1.51 116.57 118.44 1wa3 h LYS 169 Ca 0.23 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.01 1wa3 h LYS 169 Cb 0.31 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.62 1wa3 h LYS 169 CO -0.01 0.09 0.00 0.00 -0.57 0.00 0.00 179.45 178.97 1wa3 h ALA 170 N 1.91 1.00 0.00 3.86 0.00 -0.52 -3.47 119.26 122.04 1wa3 h ALA 170 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1wa3 h ALA 170 Cb 0.18 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.97 1wa3 h ALA 170 CO 0.01 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.67 1wa3 n GLY 171 N 0.59 1.51 3.79 0.00 0.00 -0.57 -4.21 105.19 106.29 1wa3 n GLY 171 Ca 0.03 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.71 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 3.57 0.05 1.61 0.11 -1.14 -4.68 120.40 117.92 1wa3 s VAL 172 Ca 0.00 0.95 -0.14 0.00 -2.93 0.00 0.00 61.98 59.86 1wa3 s VAL 172 Cb 0.00 -3.38 -0.31 0.00 -1.53 0.00 0.00 36.38 31.16 1wa3 s VAL 172 CO 0.00 -0.24 1.07 0.25 -3.33 0.00 0.00 175.10 172.85 1wa3 h LEU 173 N 1.28 0.81 -7.79 2.54 6.46 -1.46 -3.45 115.31 113.70 1wa3 h LEU 173 Ca -0.49 -0.81 0.08 0.00 -0.12 0.00 0.00 57.88 56.54 1wa3 h LEU 173 Cb 1.23 -0.26 -0.07 0.00 -0.73 0.00 0.00 40.66 40.84 1wa3 h LEU 173 CO 0.58 1.62 0.28 0.00 -0.62 0.00 0.00 178.44 180.29 1wa3 s ALA 174 N -2.80 -1.35 0.04 1.25 0.00 -1.24 -4.58 121.76 113.07 1wa3 s ALA 174 Ca -0.08 -0.10 0.07 0.00 0.00 0.00 0.00 51.96 51.85 1wa3 s ALA 174 Cb 0.05 0.81 -0.02 0.00 0.00 0.00 0.00 23.12 23.96 1wa3 s ALA 174 CO 0.93 -1.00 -0.21 0.14 0.00 0.00 0.00 175.76 175.62 1wa3 s VAL 175 N -3.77 1.70 -0.26 0.00 -7.23 -0.37 -3.89 120.40 106.58 1wa3 s VAL 175 Ca 0.10 -1.17 -0.12 0.00 -1.81 0.00 0.00 61.98 58.98 1wa3 s VAL 175 Cb -0.04 -1.47 -0.05 0.00 0.56 0.00 0.00 36.38 35.38 1wa3 s VAL 175 CO 0.03 0.26 0.21 -0.83 -0.31 0.00 0.00 175.10 174.46 1wa3 s GLY 176 N -1.09 1.95 -0.15 2.32 0.00 0.16 -0.87 107.32 109.66 1wa3 s GLY 176 Ca 0.08 -0.96 0.02 0.00 0.00 0.00 0.00 44.72 43.86 1wa3 s GLY 176 CO 0.01 0.61 -0.21 0.14 0.00 0.00 0.00 173.10 173.66 1wa3 s VAL 177 N 1.53 1.99 0.00 1.40 1.01 -0.17 -4.20 120.40 121.96 1wa3 s VAL 177 Ca 0.09 -0.93 0.00 0.00 0.00 0.00 0.00 61.98 61.14 1wa3 s VAL 177 Cb -0.15 -1.78 0.00 0.00 0.00 0.00 0.00 36.38 34.45 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 4.22 0.21 0.30 4.51 0.00 -1.26 -1.06 105.19 112.11 1wa3 n GLY 178 Ca -0.20 0.00 0.04 0.00 0.00 0.00 0.00 46.02 45.86 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 0.44 -0.11 1.61 4.64 -1.93 0.15 113.55 118.35 1wa3 h SER 179 Ca 0.00 -0.01 0.03 0.00 -0.47 0.00 0.00 61.79 61.34 1wa3 h SER 179 Cb 0.00 -0.11 -0.00 0.00 -0.31 0.00 0.00 62.40 61.98 1wa3 h SER 179 CO 0.00 0.32 0.10 0.00 -0.87 0.00 0.00 176.83 176.38 1wa3 h ALA 180 N 1.76 1.87 0.02 5.18 0.00 -1.91 -2.39 119.26 123.78 1wa3 h ALA 180 Ca 0.14 -0.00 -0.39 0.00 0.00 0.00 0.00 54.91 54.65 1wa3 h ALA 180 Cb -0.05 0.01 -0.06 0.00 0.00 0.00 0.00 17.79 17.69 1wa3 h ALA 180 CO -0.03 -0.16 -2.27 -0.11 0.00 0.00 0.00 179.25 176.68 1wa3 n LEU 181 N -4.12 2.45 0.05 0.00 0.00 -0.44 -4.76 117.00 110.19 1wa3 n LEU 181 Ca -0.00 0.14 0.11 0.00 0.00 0.00 0.00 56.01 56.26 1wa3 n LEU 181 Cb 0.21 -0.92 -0.03 0.00 0.00 0.00 0.00 43.42 42.68 1wa3 n LEU 181 CO 0.31 0.72 -0.15 0.52 0.00 0.00 0.00 177.39 178.79 1wa3 n VAL 182 N -3.77 0.29 -2.57 1.96 0.31 0.40 -4.60 118.33 110.35 1wa3 n VAL 182 Ca -0.45 -0.40 -0.41 0.00 -0.01 0.00 0.00 64.34 63.07 1wa3 n VAL 182 Cb 0.93 -0.03 -0.04 0.00 -0.91 0.00 0.00 33.84 33.78 1wa3 n VAL 182 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 1wa3 s LYS 183 N -3.32 4.67 0.00 5.55 2.20 -0.91 -4.91 119.74 123.01 1wa3 s LYS 183 Ca -0.00 1.66 0.00 0.00 -0.36 0.00 0.00 55.97 57.27 1wa3 s LYS 183 Cb 0.13 -3.27 0.00 0.00 -1.51 0.00 0.00 37.83 33.18 1wa3 s LYS 183 CO 0.82 0.20 0.00 0.41 -0.36 0.00 0.00 175.35 176.42 1wa3 n GLY 184 N 1.77 0.56 3.79 5.54 0.00 -1.26 -4.61 105.19 110.99 1wa3 n GLY 184 Ca 0.01 -2.29 -0.32 0.00 0.00 0.00 0.00 46.02 43.43 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 -0.55 3.67 0.29 2.61 -4.23 -1.26 -4.77 115.64 111.40 1wa3 s THR 185 Ca 0.00 0.64 0.05 0.00 -1.18 0.00 0.00 61.69 61.20 1wa3 s THR 185 Cb 0.00 -3.23 0.29 0.00 1.34 0.00 0.00 72.50 70.90 1wa3 s THR 185 CO 0.00 -0.61 1.76 -0.65 -0.54 0.00 0.00 174.62 174.58 1wa3 h PRO 186 N -0.38 0.67 -0.61 3.99 0.11 -1.96 0.74 132.00 134.57 1wa3 h PRO 186 Ca -0.45 -0.04 -0.02 0.00 0.11 0.00 0.00 66.00 65.60 1wa3 h PRO 186 Cb 1.22 -0.15 -0.03 0.00 0.11 0.00 0.00 31.00 32.15 1wa3 h PRO 186 CO 0.55 0.45 0.30 -0.44 -0.21 0.00 0.00 178.00 178.65 1wa3 h ASP 187 N 0.69 0.78 -0.43 -2.05 5.19 -1.98 -0.76 116.42 117.86 1wa3 h ASP 187 Ca 0.56 -0.12 -0.04 0.00 -0.62 0.00 0.00 57.03 56.81 1wa3 h ASP 187 Cb 0.89 -0.20 -0.02 0.00 0.18 0.00 0.00 39.33 40.18 1wa3 h ASP 187 CO -0.40 0.68 0.10 -0.33 -3.12 0.00 0.00 179.24 176.17 1wa3 h GLU 188 N 0.83 0.69 -0.74 3.56 5.08 -1.47 -2.48 114.58 120.06 1wa3 h GLU 188 Ca 0.21 -0.17 -0.06 0.00 -1.00 0.00 0.00 59.36 58.34 1wa3 h GLU 188 Cb 0.10 -0.09 -0.03 0.00 0.50 0.00 0.00 28.75 29.23 1wa3 h GLU 188 CO -0.03 0.70 0.21 0.28 -1.00 0.00 0.00 179.01 179.18 1wa3 h VAL 189 N 0.57 1.26 -0.70 3.13 2.07 -0.54 -1.03 116.25 121.02 1wa3 h VAL 189 Ca 0.14 -0.94 -0.03 0.00 0.82 0.00 0.00 66.70 66.69 1wa3 h VAL 189 Cb 0.32 0.47 -0.03 0.00 -1.52 0.00 0.00 31.29 30.53 1wa3 h VAL 189 CO 0.00 0.37 0.30 -0.09 0.02 0.00 0.00 177.57 178.17 1wa3 h ARG 190 N 1.10 1.02 -0.06 1.57 2.43 -1.00 -0.60 114.38 118.84 1wa3 h ARG 190 Ca 0.24 -0.17 -0.15 0.00 -0.81 0.00 0.00 59.98 59.09 1wa3 h ARG 190 Cb 0.33 -0.17 -0.01 0.00 -0.42 0.00 0.00 29.97 29.70 1wa3 h ARG 190 CO -0.00 0.83 -0.63 0.93 -1.51 0.00 0.00 179.97 179.59 1wa3 h GLU 191 N 0.98 0.23 -0.40 0.20 4.39 -1.25 -1.88 114.58 116.85 1wa3 h GLU 191 Ca 0.24 -0.16 -0.10 0.00 0.34 0.00 0.00 59.36 59.67 1wa3 h GLU 191 Cb 0.17 0.03 -0.02 0.00 -0.10 0.00 0.00 28.75 28.83 1wa3 h GLU 191 CO -0.02 0.78 -0.17 0.87 -1.16 0.00 0.00 179.01 179.31 1wa3 h LYS 192 N 0.16 0.74 -0.51 2.33 1.57 -0.85 -0.46 116.57 119.55 1wa3 h LYS 192 Ca -0.01 -0.27 -0.02 0.00 -1.87 0.00 0.00 60.65 58.48 1wa3 h LYS 192 Cb 1.14 -0.05 -0.02 0.00 0.08 0.00 0.00 32.23 33.38 1wa3 h LYS 192 CO 0.10 0.87 0.23 0.00 -0.57 0.00 0.00 179.45 180.07 1wa3 h ALA 193 N 1.15 0.66 -0.70 3.86 0.00 -0.93 0.10 119.26 123.41 1wa3 h ALA 193 Ca 0.10 -0.14 0.01 0.00 0.00 0.00 0.00 54.91 54.88 1wa3 h ALA 193 Cb 0.66 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.21 1wa3 h ALA 193 CO 0.05 0.25 0.45 0.87 0.00 0.00 0.00 179.25 180.87 1wa3 h LYS 194 N 0.69 0.92 -0.14 0.00 1.57 -1.12 -1.02 116.57 117.46 1wa3 h LYS 194 Ca 0.17 -0.06 -0.00 0.00 -1.87 0.00 0.00 60.65 58.89 1wa3 h LYS 194 Cb 0.16 -0.20 -0.01 0.00 0.08 0.00 0.00 32.23 32.25 1wa3 h LYS 194 CO -0.02 0.62 0.07 0.00 -0.57 0.00 0.00 179.45 179.55 1wa3 h ALA 195 N 1.25 0.18 -0.53 3.86 0.00 -0.63 -1.82 119.26 121.57 1wa3 h ALA 195 Ca 0.25 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.09 1wa3 h ALA 195 Cb -0.10 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 17.61 1wa3 h ALA 195 CO -0.05 -0.28 0.30 0.74 0.00 0.00 0.00 179.25 179.96 1wa3 h PHE 196 N 0.12 0.71 -0.62 0.00 -1.00 -0.46 -1.71 116.94 113.97 1wa3 h PHE 196 Ca 0.05 -0.01 -0.00 0.00 2.81 0.00 0.00 57.97 60.81 1wa3 h PHE 196 Cb 0.09 -0.23 -0.03 0.00 3.61 0.00 0.00 35.95 39.39 1wa3 h PHE 196 CO -0.04 0.51 0.37 0.28 -1.61 0.00 0.00 178.31 177.82 1wa3 h VAL 197 N 0.70 1.18 -0.46 -0.55 2.07 -1.05 -1.06 116.25 117.08 1wa3 h VAL 197 Ca 0.19 -0.42 -0.02 0.00 0.82 0.00 0.00 66.70 67.28 1wa3 h VAL 197 Cb 0.02 0.34 -0.02 0.00 -1.52 0.00 0.00 31.29 30.11 1wa3 h VAL 197 CO -0.03 0.19 0.23 -0.08 0.02 0.00 0.00 177.57 177.90 1wa3 h GLU 198 N 0.84 0.66 -0.40 1.57 4.81 -1.15 -1.26 114.58 119.66 1wa3 h GLU 198 Ca 0.22 -0.09 -0.10 0.00 -0.13 0.00 0.00 59.36 59.25 1wa3 h GLU 198 Cb -0.02 -0.12 -0.01 0.00 0.63 0.00 0.00 28.75 29.23 1wa3 h GLU 198 CO -0.04 0.55 -0.16 -0.22 -0.73 0.00 0.00 179.01 178.41 1wa3 h LYS 199 N 0.61 0.81 -0.36 1.92 3.64 -1.17 -0.93 116.57 121.09 1wa3 h LYS 199 Ca 0.16 -0.34 -0.06 0.00 -1.27 0.00 0.00 60.65 59.14 1wa3 h LYS 199 Cb 0.10 -0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 31.88 1wa3 h LYS 199 CO -0.02 0.97 0.00 0.82 -2.27 0.00 0.00 179.45 178.95 1wa3 h ILE 200 N 0.62 1.26 -0.95 2.00 2.04 -1.09 -1.94 117.51 119.46 1wa3 h ILE 200 Ca 0.09 -0.98 0.10 0.00 1.00 0.00 0.00 64.86 65.07 1wa3 h ILE 200 Cb 0.71 1.18 -0.08 0.00 -0.74 0.00 0.00 36.82 37.89 1wa3 h ILE 200 CO 0.05 0.33 0.59 0.03 0.00 0.00 0.00 178.15 179.15 1wa3 h ARG 201 N 0.45 0.96 -0.31 2.37 3.08 -1.10 -2.87 114.38 116.96 1wa3 h ARG 201 Ca 0.10 -0.06 -0.01 0.00 0.07 0.00 0.00 59.98 60.09 1wa3 h ARG 201 Cb 0.46 -0.22 -0.01 0.00 0.08 0.00 0.00 29.97 30.28 1wa3 h ARG 201 CO 0.02 0.63 0.16 0.78 -1.07 0.00 0.00 179.97 180.49 1wa3 h GLY 202 N 0.99 0.46 -0.68 0.04 0.00 -0.86 -3.51 103.07 99.51 1wa3 h GLY 202 Ca 0.45 -0.21 0.00 0.00 0.00 0.00 0.00 47.33 47.57 1wa3 h GLY 202 CO -0.23 0.21 0.00 0.00 0.00 0.00 0.00 176.54 176.51