#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 0.47 -0.80 1.97 2.86 -1.99 -2.59 114.93 114.85 1wa3 h MET 3 Ca 0.00 -0.04 0.19 0.00 -2.06 0.00 0.00 59.70 57.79 1wa3 h MET 3 Cb 0.00 -0.10 -0.13 0.00 0.06 0.00 0.00 31.60 31.43 1wa3 h MET 3 CO 0.00 0.35 0.16 1.49 1.06 0.00 0.00 176.91 179.97 1wa3 h GLU 4 N 0.45 0.21 -0.49 1.72 4.81 -2.04 0.18 114.58 119.42 1wa3 h GLU 4 Ca 0.13 -0.01 -0.12 0.00 -0.13 0.00 0.00 59.36 59.22 1wa3 h GLU 4 Cb -0.00 -0.05 -0.01 0.00 0.63 0.00 0.00 28.75 29.32 1wa3 h GLU 4 CO -0.02 0.14 -0.17 0.93 -0.73 0.00 0.00 179.01 179.16 1wa3 h GLU 5 N 0.21 0.98 -0.49 1.92 3.07 -1.92 -0.13 114.58 118.23 1wa3 h GLU 5 Ca 0.47 -0.40 -0.03 0.00 -0.50 0.00 0.00 59.36 58.90 1wa3 h GLU 5 Cb 0.86 -0.04 -0.02 0.00 -0.84 0.00 0.00 28.75 28.71 1wa3 h GLU 5 CO -0.60 1.07 0.18 -0.07 -1.40 0.00 0.00 179.01 178.19 1wa3 h LEU 6 N 0.83 0.68 -0.44 1.33 3.38 -0.91 -0.53 115.31 119.66 1wa3 h LEU 6 Ca 0.12 -0.18 0.03 0.00 0.09 0.00 0.00 57.88 57.94 1wa3 h LEU 6 Cb 0.74 -0.18 -0.04 0.00 0.09 0.00 0.00 40.66 41.27 1wa3 h LEU 6 CO 0.06 0.68 0.23 -0.26 0.09 0.00 0.00 178.44 179.23 1wa3 h PHE 7 N 0.65 0.42 -0.56 1.13 0.05 -0.51 -0.91 116.94 117.21 1wa3 h PHE 7 Ca 0.16 0.02 -0.06 0.00 3.82 0.00 0.00 57.97 61.90 1wa3 h PHE 7 Cb 0.22 -0.12 -0.02 0.00 2.00 0.00 0.00 35.95 38.02 1wa3 h PHE 7 CO 0.01 0.22 0.10 -0.22 -0.18 0.00 0.00 178.31 178.24 1wa3 h LYS 8 N 0.45 0.92 -0.14 1.51 3.64 -0.71 -0.06 116.57 122.19 1wa3 h LYS 8 Ca 0.19 -0.24 -0.06 0.00 -1.27 0.00 0.00 60.65 59.27 1wa3 h LYS 8 Cb 0.08 -0.11 -0.00 0.00 -0.41 0.00 0.00 32.23 31.79 1wa3 h LYS 8 CO -0.12 0.88 -0.15 -0.22 -2.27 0.00 0.00 179.45 177.56 1wa3 h LYS 9 N 0.81 0.34 0.00 1.90 3.64 -1.03 -3.36 116.57 118.88 1wa3 h LYS 9 Ca 0.17 -0.19 -0.25 0.00 -1.27 0.00 0.00 60.65 59.11 1wa3 h LYS 9 Cb 0.40 0.01 -0.04 0.00 -0.41 0.00 0.00 32.23 32.18 1wa3 h LYS 9 CO 0.01 0.74 -1.70 0.72 -2.27 0.00 0.00 179.45 176.95 1wa3 n HIS 10 N -4.56 0.85 0.00 1.91 8.25 -0.35 -4.96 115.22 116.36 1wa3 n HIS 10 Ca -0.06 0.30 0.00 0.00 -0.26 0.00 0.00 57.72 57.70 1wa3 n HIS 10 Cb 0.37 -1.12 0.00 0.00 1.12 0.00 0.00 29.99 30.36 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 -2.94 0.00 -3.92 -0.41 5.02 -0.04 -4.87 118.16 111.00 1wa3 n LYS 11 Ca -0.16 0.00 -0.16 0.00 -2.02 0.00 0.00 58.31 55.97 1wa3 n LYS 11 Cb 0.98 -2.74 -0.16 0.00 -0.02 0.00 0.00 35.03 33.09 1wa3 n LYS 11 CO 0.00 0.00 0.00 -1.50 -0.52 0.00 0.00 177.40 175.38 1wa3 s ILE 12 N -1.22 0.14 -0.17 -0.18 2.07 -1.26 -1.55 121.20 119.03 1wa3 s ILE 12 Ca 0.00 0.06 -0.02 0.00 -1.41 0.00 0.00 60.65 59.28 1wa3 s ILE 12 Cb 0.00 -0.21 -0.01 0.00 0.13 0.00 0.00 42.46 42.37 1wa3 s ILE 12 CO 0.00 0.11 -0.08 -0.69 -1.91 0.00 0.00 174.94 172.36 1wa3 s VAL 13 N 0.73 3.29 -0.08 4.00 1.01 0.47 -3.96 120.40 125.85 1wa3 s VAL 13 Ca -0.07 -0.56 -0.30 0.00 0.00 0.00 0.00 61.98 61.06 1wa3 s VAL 13 Cb -0.10 -2.43 -0.03 0.00 0.00 0.00 0.00 36.38 33.82 1wa3 s VAL 13 CO -0.01 0.48 1.24 0.00 0.00 0.00 0.00 175.10 176.81 1wa3 s ALA 14 N 0.78 3.55 -0.76 5.51 0.00 -0.30 -1.33 121.76 129.22 1wa3 s ALA 14 Ca -0.03 0.59 -0.17 0.00 0.00 0.00 0.00 51.96 52.35 1wa3 s ALA 14 Cb -0.15 -3.56 0.15 0.00 0.00 0.00 0.00 23.12 19.57 1wa3 s ALA 14 CO 0.01 -0.90 0.82 0.08 0.00 0.00 0.00 175.76 175.77 1wa3 s VAL 15 N 2.63 5.12 -0.51 0.00 1.01 -0.49 -0.63 120.40 127.52 1wa3 s VAL 15 Ca 0.56 -1.72 -0.22 0.00 0.00 0.00 0.00 61.98 60.60 1wa3 s VAL 15 Cb -0.24 -4.54 0.04 0.00 0.00 0.00 0.00 36.38 31.64 1wa3 s VAL 15 CO 0.20 -1.17 0.80 -0.22 0.00 0.00 0.00 175.10 174.71 1wa3 s LEU 16 N 1.68 4.41 0.02 3.92 0.20 0.00 -4.52 118.68 124.40 1wa3 s LEU 16 Ca 0.18 -0.47 0.02 0.00 0.69 0.00 0.00 54.13 54.55 1wa3 s LEU 16 Cb -0.15 -2.73 -0.04 0.00 -0.43 0.00 0.00 46.19 42.84 1wa3 s LEU 16 CO -0.04 -1.04 0.03 -0.13 -0.29 0.00 0.00 176.35 174.88 1wa3 s ARG 17 N 3.36 2.81 0.06 1.98 0.52 -1.26 -2.30 118.95 124.13 1wa3 s ARG 17 Ca 0.25 -0.63 -0.27 0.00 -0.52 0.00 0.00 55.73 54.56 1wa3 s ARG 17 Cb -0.15 -2.69 0.09 0.00 0.52 0.00 0.00 34.95 32.72 1wa3 s ARG 17 CO 0.18 0.61 0.85 0.00 0.02 0.00 0.00 175.30 176.96 1wa3 s ALA 18 N -1.18 -1.73 -2.75 2.13 0.00 -1.26 -4.93 121.76 112.03 1wa3 s ALA 18 Ca 0.22 0.70 0.24 0.00 0.00 0.00 0.00 51.96 53.13 1wa3 s ALA 18 Cb -0.12 0.55 0.35 0.00 0.00 0.00 0.00 23.12 23.91 1wa3 s ALA 18 CO 0.14 -0.79 1.35 0.09 0.00 0.00 0.00 175.76 176.55 1wa3 n ASN 19 N -0.32 3.03 -3.52 0.00 3.02 -1.26 -4.33 115.26 111.89 1wa3 n ASN 19 Ca -0.09 -1.96 -0.11 0.00 -0.03 0.00 0.00 54.58 52.39 1wa3 n ASN 19 Cb 0.62 -0.10 -0.02 0.00 -0.61 0.00 0.00 39.78 39.67 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 -1.80 -0.49 0.18 6.41 1.04 -1.26 -4.75 113.70 113.03 1wa3 s SER 20 Ca 0.33 -0.14 -0.12 0.00 0.48 0.00 0.00 55.95 56.50 1wa3 s SER 20 Cb 0.21 0.62 0.09 0.00 0.10 0.00 0.00 66.02 67.04 1wa3 s SER 20 CO 0.31 -1.04 1.78 0.58 0.98 0.00 0.00 173.24 175.84 1wa3 h VAL 21 N 2.01 1.21 -0.00 5.02 2.07 -1.94 -1.90 116.25 122.72 1wa3 h VAL 21 Ca -0.31 -0.56 -0.00 0.00 0.82 0.00 0.00 66.70 66.65 1wa3 h VAL 21 Cb 1.30 0.44 -0.00 0.00 -1.52 0.00 0.00 31.29 31.50 1wa3 h VAL 21 CO 0.35 0.24 0.00 -0.08 0.02 0.00 0.00 177.57 178.10 1wa3 h GLU 22 N 0.85 0.01 -0.73 1.57 4.57 -1.96 -0.51 114.58 118.38 1wa3 h GLU 22 Ca 0.22 -0.00 0.10 0.00 -1.18 0.00 0.00 59.36 58.49 1wa3 h GLU 22 Cb 0.09 -0.00 -0.07 0.00 -0.16 0.00 0.00 28.75 28.60 1wa3 h GLU 22 CO -0.03 0.12 0.37 1.49 -1.18 0.00 0.00 179.01 179.78 1wa3 h GLU 23 N -0.10 0.61 -0.46 1.92 4.81 -1.94 -0.63 114.58 118.80 1wa3 h GLU 23 Ca 0.00 -0.04 -0.10 0.00 -0.13 0.00 0.00 59.36 59.10 1wa3 h GLU 23 Cb 0.11 -0.14 -0.01 0.00 0.63 0.00 0.00 28.75 29.34 1wa3 h GLU 23 CO -0.00 0.41 -0.10 0.00 -0.73 0.00 0.00 179.01 178.59 1wa3 h ALA 24 N 1.44 0.63 -0.47 2.92 0.00 -1.00 -0.97 119.26 121.81 1wa3 h ALA 24 Ca 0.36 -0.33 -0.04 0.00 0.00 0.00 0.00 54.91 54.90 1wa3 h ALA 24 Cb 0.38 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.98 1wa3 h ALA 24 CO -0.27 0.52 0.13 0.87 0.00 0.00 0.00 179.25 180.50 1wa3 h LYS 25 N 0.72 0.75 -0.51 0.00 1.57 -0.68 -0.55 116.57 117.87 1wa3 h LYS 25 Ca 0.12 -0.17 -0.05 0.00 -1.87 0.00 0.00 60.65 58.67 1wa3 h LYS 25 Cb 0.64 -0.10 -0.02 0.00 0.08 0.00 0.00 32.23 32.83 1wa3 h LYS 25 CO 0.04 0.73 0.12 0.93 -0.57 0.00 0.00 179.45 180.70 1wa3 h GLU 26 N 0.63 0.82 -0.27 3.15 5.08 -1.01 -2.19 114.58 120.79 1wa3 h GLU 26 Ca 0.15 -0.20 -0.13 0.00 -1.00 0.00 0.00 59.36 58.18 1wa3 h GLU 26 Cb 0.31 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.44 1wa3 h GLU 26 CO -0.00 0.79 -0.37 0.87 -1.00 0.00 0.00 179.01 179.30 1wa3 h LYS 27 N 0.70 0.62 -0.36 2.33 1.57 -1.12 -1.30 116.57 119.02 1wa3 h LYS 27 Ca 0.16 -0.30 -0.01 0.00 -1.87 0.00 0.00 60.65 58.62 1wa3 h LYS 27 Cb 0.34 -0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.64 1wa3 h LYS 27 CO 0.00 0.89 0.18 0.00 -0.57 0.00 0.00 179.45 179.96 1wa3 h ALA 28 N 1.07 0.46 -0.20 3.86 0.00 -0.95 0.09 119.26 123.59 1wa3 h ALA 28 Ca 0.05 -0.09 0.02 0.00 0.00 0.00 0.00 54.91 54.88 1wa3 h ALA 28 Cb 0.88 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.51 1wa3 h ALA 28 CO 0.08 0.01 0.09 1.25 0.00 0.00 0.00 179.25 180.67 1wa3 h LEU 29 N 0.45 0.12 -0.31 0.00 5.85 -1.34 -1.26 115.31 118.83 1wa3 h LEU 29 Ca 0.12 0.01 0.02 0.00 0.84 0.00 0.00 57.88 58.88 1wa3 h LEU 29 Cb 0.09 -0.01 -0.03 0.00 0.37 0.00 0.00 40.66 41.09 1wa3 h LEU 29 CO -0.02 0.10 0.14 0.00 -0.34 0.00 0.00 178.44 178.33 1wa3 h ALA 30 N 1.11 0.37 -0.29 1.25 0.00 -0.95 0.13 119.26 120.87 1wa3 h ALA 30 Ca 0.08 0.01 0.04 0.00 0.00 0.00 0.00 54.91 55.05 1wa3 h ALA 30 Cb 0.03 -0.04 -0.04 0.00 0.00 0.00 0.00 17.79 17.75 1wa3 h ALA 30 CO -0.07 -0.24 0.07 0.28 0.00 0.00 0.00 179.25 179.29 1wa3 h VAL 31 N 0.30 0.88 -0.35 0.00 2.07 -0.93 -1.65 116.25 116.58 1wa3 h VAL 31 Ca 0.13 -0.06 -0.01 0.00 0.82 0.00 0.00 66.70 67.57 1wa3 h VAL 31 Cb 0.05 0.68 -0.02 0.00 -1.52 0.00 0.00 31.29 30.49 1wa3 h VAL 31 CO -0.10 0.03 0.16 0.15 0.02 0.00 0.00 177.57 177.84 1wa3 h PHE 32 N 0.19 0.51 -0.18 1.57 3.57 -0.67 -1.49 116.94 120.44 1wa3 h PHE 32 Ca 0.13 -0.03 0.05 0.00 3.53 0.00 0.00 57.97 61.66 1wa3 h PHE 32 Cb 0.13 -0.16 -0.01 0.00 2.79 0.00 0.00 35.95 38.71 1wa3 h PHE 32 CO -0.16 0.44 0.13 0.93 -2.23 0.00 0.00 178.31 177.43 1wa3 h GLU 33 N 0.42 0.00 -0.01 1.11 5.08 -0.55 -1.23 114.58 119.41 1wa3 h GLU 33 Ca 0.12 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.48 1wa3 h GLU 33 Cb 0.13 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.38 1wa3 h GLU 33 CO -0.01 0.00 -0.09 0.41 -1.00 0.00 0.00 179.01 178.32 1wa3 n GLY 34 N -1.57 -0.72 0.00 -3.84 0.00 -0.64 -4.91 105.19 93.52 1wa3 n GLY 34 Ca 0.01 -0.31 0.00 0.00 0.00 0.00 0.00 46.02 45.73 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 1.22 0.77 3.58 -0.02 0.00 -0.46 -3.13 105.19 107.14 1wa3 n GLY 35 Ca 0.17 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.77 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 4.93 -0.36 1.61 1.01 -0.68 -4.92 120.40 119.99 1wa3 s VAL 36 Ca 0.00 0.70 0.21 0.00 0.00 0.00 0.00 61.98 62.89 1wa3 s VAL 36 Cb 0.00 -4.02 -0.29 0.00 0.00 0.00 0.00 36.38 32.07 1wa3 s VAL 36 CO 0.00 -0.21 0.61 1.41 0.00 0.00 0.00 175.10 176.90 1wa3 n HIS 37 N 5.93 0.00 -3.68 5.22 -0.00 -1.26 -3.43 115.22 118.00 1wa3 n HIS 37 Ca -0.02 0.00 -0.37 0.00 -0.00 0.00 0.00 57.72 57.33 1wa3 n HIS 37 Cb 0.49 -0.31 -0.12 0.00 -0.00 0.00 0.00 29.99 30.05 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 -3.93 3.72 -0.11 2.41 1.43 -1.25 -0.71 118.68 120.23 1wa3 s LEU 38 Ca -0.02 -0.12 -0.00 0.00 -1.03 0.00 0.00 54.13 52.96 1wa3 s LEU 38 Cb 0.14 -2.02 0.02 0.00 0.03 0.00 0.00 46.19 44.37 1wa3 s LEU 38 CO 0.86 -0.04 -0.08 -0.63 0.23 0.00 0.00 176.35 176.69 1wa3 s ILE 39 N 1.68 1.05 -0.33 -0.59 1.01 -0.10 -1.15 121.20 122.78 1wa3 s ILE 39 Ca 0.07 -0.31 -0.06 0.00 0.00 0.00 0.00 60.65 60.35 1wa3 s ILE 39 Cb -0.16 -1.06 0.04 0.00 0.01 0.00 0.00 42.46 41.29 1wa3 s ILE 39 CO 0.07 0.37 0.08 -0.70 0.00 0.00 0.00 174.94 174.76 1wa3 s GLU 40 N 1.66 2.63 -0.41 2.79 2.12 0.20 0.23 118.70 127.93 1wa3 s GLU 40 Ca 0.04 -1.16 -0.25 0.00 0.36 0.00 0.00 54.97 53.96 1wa3 s GLU 40 Cb -0.13 -3.40 0.02 0.00 0.26 0.00 0.00 34.13 30.88 1wa3 s GLU 40 CO -0.08 -0.63 0.90 0.42 -0.54 0.00 0.00 175.26 175.33 1wa3 s ILE 41 N 1.39 4.56 0.45 -3.70 -1.09 -0.09 -0.82 121.20 121.91 1wa3 s ILE 41 Ca -0.02 0.95 -0.20 0.00 -2.23 0.00 0.00 60.65 59.15 1wa3 s ILE 41 Cb -0.19 -4.36 -0.10 0.00 -1.58 0.00 0.00 42.46 36.23 1wa3 s ILE 41 CO 0.02 -0.65 0.98 0.42 -1.23 0.00 0.00 174.94 174.48 1wa3 s THR 42 N 3.53 4.24 -2.00 2.92 -4.23 -0.97 -0.82 115.64 118.31 1wa3 s THR 42 Ca 0.37 1.37 0.16 0.00 -1.18 0.00 0.00 61.69 62.40 1wa3 s THR 42 Cb -0.11 -3.57 0.44 0.00 1.34 0.00 0.00 72.50 70.60 1wa3 s THR 42 CO 0.22 -0.33 1.59 0.49 -0.54 0.00 0.00 174.62 176.05 1wa3 n PHE 43 N -0.82 0.00 0.60 3.99 3.01 0.12 -1.99 117.46 122.37 1wa3 n PHE 43 Ca 0.08 0.00 0.13 0.00 1.01 0.00 0.00 57.45 58.66 1wa3 n PHE 43 Cb 0.54 0.00 0.45 0.00 -0.01 0.00 0.00 39.48 40.45 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 -0.75 0.61 -2.62 4.37 -2.24 -1.26 -4.77 114.28 107.62 1wa3 n THR 44 Ca 0.12 -0.10 -0.42 0.00 -2.27 0.00 0.00 64.05 61.37 1wa3 n THR 44 Cb 0.05 -0.74 -0.03 0.00 -2.10 0.00 0.00 70.33 67.51 1wa3 n THR 44 CO 0.00 0.00 0.00 -0.69 -0.57 0.00 0.00 175.07 173.81 1wa3 s VAL 45 N -3.14 4.62 0.34 2.28 1.01 -0.84 -4.85 120.40 119.81 1wa3 s VAL 45 Ca 0.09 1.89 -0.29 0.00 0.00 0.00 0.00 61.98 63.67 1wa3 s VAL 45 Cb 0.12 -4.21 -0.12 0.00 0.00 0.00 0.00 36.38 32.17 1wa3 s VAL 45 CO 0.52 0.11 1.43 -2.65 0.00 0.00 0.00 175.10 174.51 1wa3 n PRO 46 N 4.24 2.43 -3.71 2.72 -0.02 -1.26 -2.32 135.00 137.09 1wa3 n PRO 46 Ca 0.08 0.86 -0.26 0.00 -2.02 0.00 0.00 63.50 62.16 1wa3 n PRO 46 Cb 0.49 -2.54 0.06 0.00 -0.02 0.00 0.00 33.50 31.49 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 0.98 -5.15 -0.00 2.55 8.00 -1.26 -4.27 116.55 117.40 1wa3 n ASP 47 Ca 0.04 -0.65 0.10 0.00 0.71 0.00 0.00 54.79 54.99 1wa3 n ASP 47 Cb 0.37 -4.56 0.52 0.00 -0.02 0.00 0.00 41.12 37.42 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 0.98 1.97 -0.37 2.24 0.00 -1.77 -1.12 119.26 121.20 1wa3 h ALA 48 Ca -0.58 -0.01 -0.11 0.00 0.00 0.00 0.00 54.91 54.21 1wa3 h ALA 48 Cb 1.37 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 19.06 1wa3 h ALA 48 CO 0.60 -0.06 -0.21 0.38 0.00 0.00 0.00 179.25 179.96 1wa3 h ASP 49 N 0.35 0.72 -0.51 0.00 2.03 -1.89 -2.44 116.42 114.69 1wa3 h ASP 49 Ca 0.20 -0.25 0.05 0.00 -0.73 0.00 0.00 57.03 56.30 1wa3 h ASP 49 Cb 0.34 -0.20 -0.05 0.00 -0.83 0.00 0.00 39.33 38.60 1wa3 h ASP 49 CO -0.05 0.92 0.25 0.74 -1.03 0.00 0.00 179.24 180.07 1wa3 h THR 50 N 0.62 0.94 -0.24 1.15 2.02 -1.58 -1.10 112.91 114.73 1wa3 h THR 50 Ca 0.09 -0.17 0.04 0.00 0.77 0.00 0.00 66.41 67.14 1wa3 h THR 50 Cb 0.70 0.41 -0.04 0.00 -1.74 0.00 0.00 68.15 67.48 1wa3 h THR 50 CO 0.05 0.09 -0.01 0.58 0.37 0.00 0.00 175.52 176.60 1wa3 h VAL 51 N 0.49 0.81 -0.40 3.16 2.07 -1.18 0.89 116.25 122.09 1wa3 h VAL 51 Ca 0.23 -0.02 -0.00 0.00 0.82 0.00 0.00 66.70 67.72 1wa3 h VAL 51 Cb 0.15 0.75 -0.02 0.00 -1.52 0.00 0.00 31.29 30.65 1wa3 h VAL 51 CO -0.17 0.01 0.23 0.40 0.02 0.00 0.00 177.57 178.07 1wa3 h ILE 52 N 0.06 1.14 -0.29 4.57 2.04 -1.15 -1.45 117.51 122.43 1wa3 h ILE 52 Ca 0.11 -0.34 0.00 0.00 1.00 0.00 0.00 64.86 65.64 1wa3 h ILE 52 Cb 0.15 0.63 -0.01 0.00 -0.74 0.00 0.00 36.82 36.85 1wa3 h ILE 52 CO -0.20 0.14 0.19 0.50 0.00 0.00 0.00 178.15 178.78 1wa3 h LYS 53 N 0.53 0.38 0.00 2.37 3.64 -0.77 -2.81 116.57 119.90 1wa3 h LYS 53 Ca 0.14 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.50 1wa3 h LYS 53 Cb 0.02 -0.08 0.00 0.00 -0.41 0.00 0.00 32.23 31.76 1wa3 h LYS 53 CO -0.03 0.26 0.00 0.39 -2.27 0.00 0.00 179.45 177.80 1wa3 n GLU 54 N -4.88 0.41 -0.13 1.90 1.02 0.27 -2.64 120.64 116.58 1wa3 n GLU 54 Ca -0.02 0.05 0.10 0.00 -0.02 0.00 0.00 57.16 57.27 1wa3 n GLU 54 Cb 0.03 -1.50 0.16 0.00 -0.02 0.00 0.00 31.44 30.11 1wa3 n GLU 54 CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59 1wa3 n LEU 55 N -1.24 3.04 0.17 -4.62 4.77 -0.60 -4.52 117.00 114.00 1wa3 n LEU 55 Ca 0.12 -1.40 0.17 0.00 -0.03 0.00 0.00 56.01 54.87 1wa3 n LEU 55 Cb 0.17 -0.17 0.79 0.00 -2.33 0.00 0.00 43.42 41.89 1wa3 n LEU 55 CO 0.17 0.64 1.15 0.77 -1.33 0.00 0.00 177.39 178.79 1wa3 h SER 56 N 3.73 0.00 -0.54 -1.43 4.64 -1.53 0.33 113.55 118.74 1wa3 h SER 56 Ca 0.00 0.00 0.01 0.00 -0.47 0.00 0.00 61.79 61.33 1wa3 h SER 56 Cb 0.85 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.92 1wa3 h SER 56 CO 0.00 0.00 0.36 2.19 -0.87 0.00 0.00 176.83 178.51 1wa3 h PHE 57 N 0.00 0.66 -0.18 4.77 -5.15 -1.85 -1.34 116.94 113.86 1wa3 h PHE 57 Ca 0.11 0.02 -0.04 0.00 -0.20 0.00 0.00 57.97 57.86 1wa3 h PHE 57 Cb 0.57 -0.22 -0.01 0.00 0.22 0.00 0.00 35.95 36.51 1wa3 h PHE 57 CO 0.00 0.41 -0.05 -0.07 -2.00 0.00 0.00 178.31 176.59 1wa3 h LEU 58 N 0.70 0.24 -2.07 2.10 3.38 -0.68 -0.04 115.31 118.95 1wa3 h LEU 58 Ca 0.20 -0.04 -0.00 0.00 0.09 0.00 0.00 57.88 58.13 1wa3 h LEU 58 Cb -0.04 -0.06 -0.00 0.00 0.09 0.00 0.00 40.66 40.65 1wa3 h LEU 58 CO -0.05 0.34 -0.01 0.11 0.09 0.00 0.00 178.44 178.92 1wa3 h LYS 59 N 0.26 0.00 -0.04 1.13 1.57 -1.26 0.87 116.57 119.11 1wa3 h LYS 59 Ca 0.06 0.00 -0.14 0.00 -1.87 0.00 0.00 60.65 58.70 1wa3 h LYS 59 Cb 0.27 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.57 1wa3 h LYS 59 CO 0.01 0.01 -0.61 0.93 -0.57 0.00 0.00 179.45 179.22 1wa3 h GLU 60 N 0.00 0.13 -0.07 3.15 5.08 -0.92 -2.38 114.58 119.57 1wa3 h GLU 60 Ca -0.00 -0.09 0.00 0.00 -1.00 0.00 0.00 59.36 58.27 1wa3 h GLU 60 Cb 0.02 0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.29 1wa3 h GLU 60 CO 0.00 0.70 0.00 1.63 -1.00 0.00 0.00 179.01 180.34 1wa3 n LYS 61 N -3.84 1.49 -0.00 2.33 5.02 -0.43 -4.91 118.16 117.82 1wa3 n LYS 61 Ca -0.02 -0.73 0.00 0.00 -2.02 0.00 0.00 58.31 55.55 1wa3 n LYS 61 Cb 0.62 -1.42 0.00 0.00 -0.02 0.00 0.00 35.03 34.21 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 1.07 1.00 3.84 0.72 0.00 -0.80 -5.09 105.19 105.92 1wa3 n GLY 62 Ca 0.18 -0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.87 1wa3 n GLY 62 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wa3 s ALA 63 N -2.00 3.07 -0.25 4.61 0.00 0.17 -4.96 121.76 122.40 1wa3 s ALA 63 Ca 0.00 0.22 0.02 0.00 0.00 0.00 0.00 51.96 52.20 1wa3 s ALA 63 Cb 0.00 -3.11 0.05 0.00 0.00 0.00 0.00 23.12 20.07 1wa3 s ALA 63 CO 0.00 -0.12 -0.11 0.42 0.00 0.00 0.00 175.76 175.95 1wa3 s ILE 64 N -2.49 2.30 -0.21 0.00 1.09 0.11 -4.09 121.20 117.92 1wa3 s ILE 64 Ca 0.59 -1.46 -0.06 0.00 -1.10 0.00 0.00 60.65 58.62 1wa3 s ILE 64 Cb -0.10 -2.28 -0.03 0.00 -1.06 0.00 0.00 42.46 38.99 1wa3 s ILE 64 CO 0.26 0.06 0.03 -0.63 -0.10 0.00 0.00 174.94 174.56 1wa3 s ILE 65 N 1.16 4.19 0.31 2.92 -1.09 -1.26 -0.92 121.20 126.51 1wa3 s ILE 65 Ca -0.06 -0.23 0.02 0.00 -2.23 0.00 0.00 60.65 58.15 1wa3 s ILE 65 Cb -0.19 -2.90 -0.01 0.00 -1.58 0.00 0.00 42.46 37.78 1wa3 s ILE 65 CO -0.06 0.42 0.06 0.61 -1.23 0.00 0.00 174.94 174.74 1wa3 n GLY 66 N 4.23 3.60 3.25 6.18 0.00 0.14 -0.55 105.19 122.03 1wa3 n GLY 66 Ca -0.17 -2.16 -0.26 0.00 0.00 0.00 0.00 46.02 43.44 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 -2.71 1.78 0.34 4.61 0.00 -0.20 -0.91 121.76 124.67 1wa3 s ALA 67 Ca 0.09 -1.06 0.04 0.00 0.00 0.00 0.00 51.96 51.03 1wa3 s ALA 67 Cb 0.00 -0.36 -0.04 0.00 0.00 0.00 0.00 23.12 22.73 1wa3 s ALA 67 CO 0.06 0.40 0.15 0.20 0.00 0.00 0.00 175.76 176.57 1wa3 s GLY 68 N -1.13 2.23 -1.39 0.00 0.00 -0.00 -0.29 107.32 106.74 1wa3 s GLY 68 Ca 0.08 -1.66 -0.12 0.00 0.00 0.00 0.00 44.72 43.01 1wa3 s GLY 68 CO 0.02 -1.67 0.58 2.41 0.00 0.00 0.00 173.10 174.44 1wa3 n THR 69 N -0.68 -0.97 -2.68 0.90 -1.04 -1.08 0.13 114.28 108.85 1wa3 n THR 69 Ca -0.01 0.00 -0.43 0.00 -2.04 0.00 0.00 64.05 61.57 1wa3 n THR 69 Cb 0.65 -1.71 -0.03 0.00 -1.82 0.00 0.00 70.33 67.42 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 -3.02 4.43 -0.01 12.58 1.01 -0.97 -4.32 120.40 130.10 1wa3 s VAL 70 Ca 0.51 1.37 0.01 0.00 0.00 0.00 0.00 61.98 63.88 1wa3 s VAL 70 Cb -0.28 -4.46 0.02 0.00 0.00 0.00 0.00 36.38 31.67 1wa3 s VAL 70 CO 0.63 -0.69 0.95 0.35 0.00 0.00 0.00 175.10 176.34 1wa3 n THR 71 N 6.24 0.92 -3.84 3.92 -2.24 -1.26 -4.54 114.28 113.48 1wa3 n THR 71 Ca 0.10 -0.95 -0.09 0.00 -2.27 0.00 0.00 64.05 60.84 1wa3 n THR 71 Cb 0.48 0.51 -0.07 0.00 -2.10 0.00 0.00 70.33 69.15 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 -1.01 0.09 0.44 3.42 1.04 -1.26 -5.04 113.70 111.38 1wa3 s SER 72 Ca 0.02 -0.64 0.10 0.00 0.48 0.00 0.00 55.95 55.91 1wa3 s SER 72 Cb 0.02 0.36 0.99 0.00 0.10 0.00 0.00 66.02 67.49 1wa3 s SER 72 CO 0.00 -0.75 2.09 0.58 0.98 0.00 0.00 173.24 176.14 1wa3 h VAL 73 N 2.70 1.07 -0.26 5.02 2.07 -1.95 -1.79 116.25 123.11 1wa3 h VAL 73 Ca -0.34 -0.13 -0.03 0.00 0.82 0.00 0.00 66.70 67.02 1wa3 h VAL 73 Cb 1.21 0.66 -0.01 0.00 -1.52 0.00 0.00 31.29 31.63 1wa3 h VAL 73 CO 0.55 0.07 0.05 -0.08 0.02 0.00 0.00 177.57 178.18 1wa3 h GLU 74 N 0.38 0.42 -0.27 1.57 4.57 -1.99 0.10 114.58 119.37 1wa3 h GLU 74 Ca 0.10 -0.11 -0.01 0.00 -1.18 0.00 0.00 59.36 58.16 1wa3 h GLU 74 Cb -0.04 -0.05 -0.01 0.00 -0.16 0.00 0.00 28.75 28.48 1wa3 h GLU 74 CO -0.02 0.53 0.12 1.96 -1.18 0.00 0.00 179.01 180.42 1wa3 h GLN 75 N 0.24 0.40 -0.76 1.92 4.20 -1.93 -1.68 115.11 117.50 1wa3 h GLN 75 Ca 0.08 -0.06 0.11 0.00 0.06 0.00 0.00 58.65 58.84 1wa3 h GLN 75 Cb 0.31 -0.07 -0.08 0.00 0.30 0.00 0.00 27.48 27.94 1wa3 h GLN 75 CO 0.00 0.40 0.37 0.00 -0.67 0.00 0.00 178.83 178.94 1wa3 h ARG 77 N 0.59 0.35 -0.32 0.00 2.43 -0.47 -0.45 114.38 116.51 1wa3 h ARG 77 Ca 0.39 -0.04 0.03 0.00 -0.81 0.00 0.00 59.98 59.55 1wa3 h ARG 77 Cb 0.48 -0.07 -0.03 0.00 -0.42 0.00 0.00 29.97 29.94 1wa3 h ARG 77 CO -0.31 0.32 0.14 0.87 -1.51 0.00 0.00 179.97 179.48 1wa3 h LYS 78 N 0.28 0.29 0.04 0.20 1.57 -0.80 0.31 116.57 118.46 1wa3 h LYS 78 Ca 0.09 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.85 1wa3 h LYS 78 Cb 0.08 -0.06 -0.00 0.00 0.08 0.00 0.00 32.23 32.33 1wa3 h LYS 78 CO -0.01 0.19 -0.03 0.00 -0.57 0.00 0.00 179.45 179.03 1wa3 h ALA 79 N 1.18 -0.06 -0.42 3.86 0.00 -0.65 -0.93 119.26 122.24 1wa3 h ALA 79 Ca 0.14 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.04 1wa3 h ALA 79 Cb 0.08 0.04 -0.02 0.00 0.00 0.00 0.00 17.79 17.88 1wa3 h ALA 79 CO -0.12 -0.54 0.28 0.28 0.00 0.00 0.00 179.25 179.16 1wa3 h VAL 80 N -0.07 1.11 0.00 0.00 2.07 -0.92 -1.31 116.25 117.14 1wa3 h VAL 80 Ca -0.00 -0.20 -0.03 0.00 0.82 0.00 0.00 66.70 67.30 1wa3 h VAL 80 Cb 0.06 0.48 -0.00 0.00 -1.52 0.00 0.00 31.29 30.31 1wa3 h VAL 80 CO -0.00 0.10 -0.12 -0.33 0.02 0.00 0.00 177.57 177.24 1wa3 h GLU 81 N 0.57 0.00 -0.01 1.57 5.08 -0.62 -0.59 114.58 120.58 1wa3 h GLU 81 Ca 0.15 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.51 1wa3 h GLU 81 Cb -0.07 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.18 1wa3 h GLU 81 CO -0.03 0.12 -0.05 -1.13 -1.00 0.00 0.00 179.01 176.92 1wa3 n SER 82 N -3.38 0.90 0.00 1.42 3.41 -0.38 -4.91 113.62 110.67 1wa3 n SER 82 Ca -0.01 -1.14 0.00 0.00 -0.26 0.00 0.00 58.87 57.47 1wa3 n SER 82 Cb 0.31 -0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.26 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 1.17 1.05 3.70 5.00 0.00 -0.23 -3.75 105.19 112.13 1wa3 n GLY 83 Ca 0.19 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.77 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 -1.88 1.78 0.61 4.61 0.00 -0.53 -4.87 120.51 120.21 1wa3 n ALA 84 Ca 0.00 0.41 0.12 0.00 0.00 0.00 0.00 53.44 53.96 1wa3 n ALA 84 Cb 0.00 -2.37 0.12 0.00 0.00 0.00 0.00 19.45 17.20 1wa3 n ALA 84 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1wa3 n GLU 85 N 2.57 0.27 -3.56 0.00 1.02 0.29 -4.76 120.64 116.46 1wa3 n GLU 85 Ca 0.12 0.04 -0.13 0.00 -0.02 0.00 0.00 57.16 57.18 1wa3 n GLU 85 Cb 0.33 -1.63 -0.04 0.00 -0.02 0.00 0.00 31.44 30.07 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 -3.16 -0.40 -0.08 -0.32 -0.12 -1.26 -4.29 117.98 108.35 1wa3 s PHE 86 Ca 0.06 0.30 0.03 0.00 -0.05 0.00 0.00 56.93 57.27 1wa3 s PHE 86 Cb 0.14 0.37 0.01 0.00 -0.63 0.00 0.00 43.02 42.91 1wa3 s PHE 86 CO 0.75 -0.70 -0.16 0.42 -0.05 0.00 0.00 175.22 175.48 1wa3 s ILE 87 N -3.04 1.44 0.08 -4.49 -1.09 0.01 -1.03 121.20 113.08 1wa3 s ILE 87 Ca -0.02 -0.66 0.07 0.00 -2.23 0.00 0.00 60.65 57.81 1wa3 s ILE 87 Cb -0.00 -1.28 -0.03 0.00 -1.58 0.00 0.00 42.46 39.57 1wa3 s ILE 87 CO -0.07 0.42 -0.18 -0.69 -1.23 0.00 0.00 174.94 173.19 1wa3 s VAL 88 N 0.54 1.47 0.06 2.92 1.01 0.60 -0.34 120.40 126.66 1wa3 s VAL 88 Ca -0.16 -1.41 0.01 0.00 0.00 0.00 0.00 61.98 60.42 1wa3 s VAL 88 Cb -0.16 -1.35 -0.03 0.00 0.00 0.00 0.00 36.38 34.83 1wa3 s VAL 88 CO 0.05 -0.09 -0.05 -0.94 0.00 0.00 0.00 175.10 174.07 1wa3 s SER 89 N -1.76 0.69 0.30 3.32 1.04 -1.15 -2.29 113.70 113.85 1wa3 s SER 89 Ca 0.03 -0.82 0.26 0.00 0.48 0.00 0.00 55.95 55.90 1wa3 s SER 89 Cb -0.10 0.12 0.93 0.00 0.10 0.00 0.00 66.02 67.08 1wa3 s SER 89 CO 0.03 -0.43 1.76 1.55 0.98 0.00 0.00 173.24 177.14 1wa3 h PRO 90 N 3.65 0.00 0.00 4.02 0.13 -1.90 -1.77 132.00 136.13 1wa3 h PRO 90 Ca -0.34 0.00 -0.37 0.00 -0.87 0.00 0.00 66.00 64.42 1wa3 h PRO 90 Cb 1.17 0.00 -0.09 0.00 0.13 0.00 0.00 31.00 32.21 1wa3 h PRO 90 CO 0.56 0.00 -0.33 -2.39 -0.23 0.00 0.00 178.00 175.61 1wa3 n HIS 91 N -2.43 -0.23 -3.76 1.56 1.44 -1.25 -4.27 115.22 106.28 1wa3 n HIS 91 Ca 0.03 -1.93 -0.36 0.00 -2.01 0.00 0.00 57.72 53.45 1wa3 n HIS 91 Cb 0.32 0.10 -0.11 0.00 0.12 0.00 0.00 29.99 30.43 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 3.80 -0.24 2.39 2.96 -0.99 -1.64 118.68 124.96 1wa3 s LEU 92 Ca 0.21 -0.03 0.02 0.00 -0.22 0.00 0.00 54.13 54.12 1wa3 s LEU 92 Cb 0.01 -2.01 0.06 0.00 0.50 0.00 0.00 46.19 44.74 1wa3 s LEU 92 CO 0.15 0.03 -0.11 -0.62 -1.32 0.00 0.00 176.35 174.49 1wa3 s ASP 93 N 1.23 4.14 0.54 3.68 3.68 -1.26 -5.02 116.67 123.66 1wa3 s ASP 93 Ca 0.06 -1.25 0.20 0.00 2.13 0.00 0.00 52.55 53.69 1wa3 s ASP 93 Cb -0.14 -1.45 1.43 0.00 -1.45 0.00 0.00 42.92 41.31 1wa3 s ASP 93 CO 0.05 -0.18 2.17 1.05 0.13 0.00 0.00 175.17 178.38 1wa3 h GLU 94 N 7.84 0.00 -0.03 4.34 4.11 -1.99 -1.20 114.58 127.65 1wa3 h GLU 94 Ca -0.22 0.00 -0.24 0.00 0.07 0.00 0.00 59.36 58.97 1wa3 h GLU 94 Cb 1.06 0.00 0.01 0.00 0.50 0.00 0.00 28.75 30.32 1wa3 h GLU 94 CO 0.47 0.00 -0.95 0.93 0.07 0.00 0.00 179.01 179.53 1wa3 h GLU 95 N 0.00 0.58 -0.52 1.06 5.08 -1.99 -0.99 114.58 117.80 1wa3 h GLU 95 Ca 0.02 -0.59 -0.10 0.00 -1.00 0.00 0.00 59.36 57.69 1wa3 h GLU 95 Cb 0.08 0.16 -0.02 0.00 0.50 0.00 0.00 28.75 29.47 1wa3 h GLU 95 CO -0.00 1.20 -0.07 0.82 -1.00 0.00 0.00 179.01 179.96 1wa3 h ILE 96 N 0.34 1.27 -0.17 3.13 2.04 -1.84 -1.71 117.51 120.57 1wa3 h ILE 96 Ca -0.09 -1.21 0.04 0.00 1.00 0.00 0.00 64.86 64.61 1wa3 h ILE 96 Cb 1.58 0.98 -0.05 0.00 -0.74 0.00 0.00 36.82 38.60 1wa3 h ILE 96 CO 0.18 0.42 -0.12 -1.28 0.00 0.00 0.00 178.15 177.35 1wa3 h SER 97 N 0.84 -0.40 -0.85 1.72 0.87 -1.07 -1.55 113.55 113.12 1wa3 h SER 97 Ca 0.14 0.08 -0.00 0.00 -1.23 0.00 0.00 61.79 60.78 1wa3 h SER 97 Cb 0.62 0.20 -0.04 0.00 -0.44 0.00 0.00 62.40 62.75 1wa3 h SER 97 CO 0.04 -0.16 0.52 1.56 -0.53 0.00 0.00 176.83 178.26 1wa3 h GLN 98 N -0.13 1.15 -0.16 2.24 4.20 -1.06 -1.69 115.11 119.66 1wa3 h GLN 98 Ca 0.10 -0.10 -0.01 0.00 0.06 0.00 0.00 58.65 58.71 1wa3 h GLN 98 Cb 0.28 -0.24 -0.01 0.00 0.30 0.00 0.00 27.48 27.81 1wa3 h GLN 98 CO -0.25 0.80 0.08 0.35 -0.67 0.00 0.00 178.83 179.13 1wa3 h PHE 99 N 1.17 0.23 -0.38 2.96 3.57 -0.93 -1.95 116.94 121.61 1wa3 h PHE 99 Ca 0.31 -0.01 -0.10 0.00 3.53 0.00 0.00 57.97 61.70 1wa3 h PHE 99 Cb -0.06 -0.07 -0.02 0.00 2.79 0.00 0.00 35.95 38.59 1wa3 h PHE 99 CO 0.00 0.26 -0.16 0.00 -2.23 0.00 0.00 178.31 176.19 1wa3 h LYS 101 N 0.63 0.26 -0.56 0.00 3.64 -1.24 0.18 116.57 119.48 1wa3 h LYS 101 Ca 0.10 -0.02 0.03 0.00 -1.27 0.00 0.00 60.65 59.50 1wa3 h LYS 101 Cb 0.62 -0.06 -0.04 0.00 -0.41 0.00 0.00 32.23 32.35 1wa3 h LYS 101 CO 0.04 0.17 0.33 0.93 -2.27 0.00 0.00 179.45 178.66 1wa3 h GLU 102 N 0.27 0.63 0.00 1.90 5.08 -1.07 -2.42 114.58 118.97 1wa3 h GLU 102 Ca 0.09 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.41 1wa3 h GLU 102 Cb 0.00 -0.14 0.00 0.00 0.50 0.00 0.00 28.75 29.11 1wa3 h GLU 102 CO -0.05 0.42 0.00 1.63 -1.00 0.00 0.00 179.01 180.01 1wa3 n LYS 103 N -4.78 0.08 -3.03 2.33 4.76 -0.63 -4.94 118.16 111.95 1wa3 n LYS 103 Ca 0.05 0.10 -0.13 0.00 -2.87 0.00 0.00 58.31 55.45 1wa3 n LYS 103 Cb 0.09 -1.60 0.04 0.00 -1.84 0.00 0.00 35.03 31.72 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 1.23 0.08 3.46 0.72 0.00 0.45 -5.04 105.19 106.09 1wa3 n GLY 104 Ca 0.06 -0.17 -0.33 0.00 0.00 0.00 0.00 46.02 45.58 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 -3.12 3.05 0.09 1.61 1.01 -0.24 -5.03 120.40 117.76 1wa3 s VAL 105 Ca 0.30 -0.72 -0.31 0.00 0.00 0.00 0.00 61.98 61.25 1wa3 s VAL 105 Cb -0.13 -2.21 -0.08 0.00 0.00 0.00 0.00 36.38 33.96 1wa3 s VAL 105 CO 0.37 0.58 1.50 0.12 0.00 0.00 0.00 175.10 177.67 1wa3 s PHE 106 N -0.54 2.89 -0.13 5.22 5.36 -1.26 -4.45 117.98 125.08 1wa3 s PHE 106 Ca 0.07 0.68 0.01 0.00 -0.96 0.00 0.00 56.93 56.73 1wa3 s PHE 106 Cb -0.12 -3.81 -0.01 0.00 -0.34 0.00 0.00 43.02 38.75 1wa3 s PHE 106 CO 0.01 -3.03 -0.16 -0.47 -1.46 0.00 0.00 175.22 170.11 1wa3 s TYR 107 N 1.83 2.74 -0.46 10.12 5.04 -1.26 -0.81 117.35 134.55 1wa3 s TYR 107 Ca 0.68 -0.82 -0.01 0.00 -2.44 0.00 0.00 57.07 54.48 1wa3 s TYR 107 Cb -0.38 -1.81 0.12 0.00 0.35 0.00 0.00 41.96 40.24 1wa3 s TYR 107 CO 0.30 -0.31 0.24 1.41 -1.34 0.00 0.00 175.55 175.85 1wa3 s MET 108 N 0.42 2.04 0.66 4.97 -2.45 0.54 -4.97 119.30 120.51 1wa3 s MET 108 Ca -0.12 -2.09 -0.13 0.00 -1.25 0.00 0.00 55.69 52.10 1wa3 s MET 108 Cb -0.16 -3.52 -0.00 0.00 1.25 0.00 0.00 34.83 32.39 1wa3 s MET 108 CO 0.06 -1.08 1.07 -1.25 1.05 0.00 0.00 175.02 174.87 1wa3 s PRO 109 N 0.66 2.97 -0.00 4.11 0.04 -1.26 -2.94 135.00 138.56 1wa3 s PRO 109 Ca 0.12 1.14 -0.12 0.00 0.04 0.00 0.00 61.00 62.18 1wa3 s PRO 109 Cb -0.22 -1.99 -0.05 0.00 0.04 0.00 0.00 34.50 32.28 1wa3 s PRO 109 CO -0.04 -1.09 0.35 0.20 0.04 0.00 0.00 177.00 176.46 1wa3 s GLY 110 N -3.17 2.38 0.01 0.56 0.00 -0.65 -1.20 107.32 105.26 1wa3 s GLY 110 Ca 0.62 -0.35 -0.03 0.00 0.00 0.00 0.00 44.72 44.96 1wa3 s GLY 110 CO 0.46 -0.05 0.04 0.14 0.00 0.00 0.00 173.10 173.70 1wa3 s VAL 111 N -1.16 0.10 0.00 1.40 1.01 -0.12 -2.35 120.40 119.28 1wa3 s VAL 111 Ca 0.25 -0.82 0.00 0.00 0.00 0.00 0.00 61.98 61.41 1wa3 s VAL 111 Cb -0.15 -0.33 0.00 0.00 0.00 0.00 0.00 36.38 35.89 1wa3 s VAL 111 CO 0.13 -0.45 0.05 0.80 0.00 0.00 0.00 175.10 175.63 1wa3 n MET 112 N 1.53 1.78 -3.89 2.72 1.56 -1.26 -1.54 117.12 118.02 1wa3 n MET 112 Ca -0.23 -0.05 -0.11 0.00 -0.27 0.00 0.00 57.70 57.03 1wa3 n MET 112 Cb 0.55 -0.33 -0.13 0.00 2.15 0.00 0.00 33.22 35.46 1wa3 n MET 112 CO 0.00 0.00 0.00 0.99 -0.73 0.00 0.00 175.97 176.23 1wa3 s THR 113 N -0.27 0.03 0.41 1.12 2.01 -1.26 -5.03 115.64 112.65 1wa3 s THR 113 Ca 0.00 -0.22 0.12 0.00 0.31 0.00 0.00 61.69 61.90 1wa3 s THR 113 Cb 0.00 -0.08 0.32 0.00 0.01 0.00 0.00 72.50 72.76 1wa3 s THR 113 CO 0.00 -0.12 1.96 -0.65 -0.69 0.00 0.00 174.62 175.12 1wa3 h PRO 114 N 5.78 0.48 -0.59 4.92 0.11 -1.99 -0.02 132.00 140.69 1wa3 h PRO 114 Ca -0.26 -0.03 -0.04 0.00 0.11 0.00 0.00 66.00 65.78 1wa3 h PRO 114 Cb 1.21 -0.11 -0.03 0.00 0.11 0.00 0.00 31.00 32.19 1wa3 h PRO 114 CO 0.48 0.32 0.22 1.15 -0.21 0.00 0.00 178.00 179.96 1wa3 h THR 115 N 0.49 1.23 -0.48 -1.15 2.02 -1.99 0.26 112.91 113.28 1wa3 h THR 115 Ca 0.30 -0.75 0.00 0.00 0.77 0.00 0.00 66.41 66.73 1wa3 h THR 115 Cb 0.52 0.61 -0.02 0.00 -1.74 0.00 0.00 68.15 67.52 1wa3 h THR 115 CO -0.09 0.29 0.30 -0.33 0.37 0.00 0.00 175.52 176.06 1wa3 h GLU 116 N 0.82 0.65 -0.17 6.66 5.08 -1.79 -1.99 114.58 123.84 1wa3 h GLU 116 Ca 0.19 -0.05 0.03 0.00 -1.00 0.00 0.00 59.36 58.53 1wa3 h GLU 116 Cb 0.23 -0.14 -0.03 0.00 0.50 0.00 0.00 28.75 29.31 1wa3 h GLU 116 CO -0.01 0.46 -0.02 1.25 -1.00 0.00 0.00 179.01 179.69 1wa3 h LEU 117 N 0.65 -0.10 -0.44 1.33 6.46 -0.52 -1.01 115.31 121.68 1wa3 h LEU 117 Ca 0.18 0.04 -0.05 0.00 -0.12 0.00 0.00 57.88 57.93 1wa3 h LEU 117 Cb -0.04 0.08 -0.02 0.00 -0.73 0.00 0.00 40.66 39.96 1wa3 h LEU 117 CO -0.03 -0.03 0.08 0.58 -0.62 0.00 0.00 178.44 178.42 1wa3 h VAL 118 N 0.03 1.24 -0.51 1.05 2.07 -0.89 -0.38 116.25 118.86 1wa3 h VAL 118 Ca 0.08 -0.87 0.10 0.00 0.82 0.00 0.00 66.70 66.83 1wa3 h VAL 118 Cb 0.11 0.96 -0.08 0.00 -1.52 0.00 0.00 31.29 30.76 1wa3 h VAL 118 CO -0.15 0.30 0.04 0.11 0.02 0.00 0.00 177.57 177.90 1wa3 h LYS 119 N 0.58 0.16 -0.98 1.57 1.57 -1.16 -0.13 116.57 118.18 1wa3 h LYS 119 Ca 0.13 -0.01 0.03 0.00 -1.87 0.00 0.00 60.65 58.93 1wa3 h LYS 119 Cb 0.36 -0.04 -0.05 0.00 0.08 0.00 0.00 32.23 32.58 1wa3 h LYS 119 CO 0.01 0.10 0.64 0.00 -0.57 0.00 0.00 179.45 179.64 1wa3 h ALA 120 N 1.44 1.35 -0.50 3.86 0.00 -0.72 -2.85 119.26 121.84 1wa3 h ALA 120 Ca 0.26 -0.05 -0.06 0.00 0.00 0.00 0.00 54.91 55.06 1wa3 h ALA 120 Cb 0.38 -0.36 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 1wa3 h ALA 120 CO -0.39 0.57 0.07 0.52 0.00 0.00 0.00 179.25 180.01 1wa3 h MET 121 N 1.26 0.84 -0.41 0.00 2.86 0.03 -2.12 114.93 117.39 1wa3 h MET 121 Ca 0.38 -0.23 0.09 0.00 -2.06 0.00 0.00 59.70 57.88 1wa3 h MET 121 Cb -0.03 -0.09 -0.02 0.00 0.06 0.00 0.00 31.60 31.51 1wa3 h MET 121 CO -0.11 0.84 0.29 0.87 1.06 0.00 0.00 176.91 179.86 1wa3 h LYS 122 N 0.71 0.15 -0.10 1.72 1.57 -0.91 0.30 116.57 120.02 1wa3 h LYS 122 Ca 0.15 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.92 1wa3 h LYS 122 Cb 0.42 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.69 1wa3 h LYS 122 CO 0.01 0.10 0.00 1.28 -0.57 0.00 0.00 179.45 180.27 1wa3 n LEU 123 N -4.45 0.88 0.00 2.94 4.77 -0.86 -4.91 117.00 115.37 1wa3 n LEU 123 Ca 0.06 -0.38 0.00 0.00 -0.03 0.00 0.00 56.01 55.67 1wa3 n LEU 123 Cb 0.38 -0.06 0.00 0.00 -2.33 0.00 0.00 43.42 41.40 1wa3 n LEU 123 CO 0.35 0.19 0.00 0.61 -1.33 0.00 0.00 177.39 177.21 1wa3 n GLY 124 N 0.94 0.89 3.78 -0.72 0.00 0.11 -5.03 105.19 105.16 1wa3 n GLY 124 Ca 0.14 -0.07 -0.38 0.00 0.00 0.00 0.00 46.02 45.71 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 3.69 0.00 1.61 3.76 -0.86 -4.93 115.29 116.56 1wa3 s HIS 125 Ca 0.00 1.13 0.00 0.00 -0.15 0.00 0.00 55.06 56.04 1wa3 s HIS 125 Cb 0.00 -2.52 0.00 0.00 1.11 0.00 0.00 32.58 31.17 1wa3 s HIS 125 CO 0.00 0.42 0.00 0.25 -0.85 0.00 0.00 174.74 174.56 1wa3 n THR 126 N 2.51 0.00 -3.65 1.30 -2.24 -1.26 -3.99 114.28 106.96 1wa3 n THR 126 Ca -0.09 -0.27 -0.39 0.00 -2.27 0.00 0.00 64.05 61.04 1wa3 n THR 126 Cb 0.51 0.78 -0.12 0.00 -2.10 0.00 0.00 70.33 69.41 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 -1.16 4.53 0.01 2.28 1.01 -1.26 -1.12 121.20 125.49 1wa3 s ILE 127 Ca 0.00 -0.60 0.08 0.00 0.00 0.00 0.00 60.65 60.13 1wa3 s ILE 127 Cb 0.00 -3.39 -0.02 0.00 0.01 0.00 0.00 42.46 39.06 1wa3 s ILE 127 CO 0.00 -0.03 -0.24 -0.76 0.00 0.00 0.00 174.94 173.91 1wa3 s LEU 128 N 1.58 2.11 0.07 2.97 2.01 -0.45 -4.54 118.68 122.43 1wa3 s LEU 128 Ca 0.03 -0.49 -0.30 0.00 0.01 0.00 0.00 54.13 53.38 1wa3 s LEU 128 Cb -0.18 -1.18 -0.05 0.00 0.01 0.00 0.00 46.19 44.79 1wa3 s LEU 128 CO 0.06 0.25 1.03 -0.75 1.01 0.00 0.00 176.35 177.95 1wa3 s LYS 129 N -0.89 4.59 -0.44 1.70 2.20 -0.34 -0.45 119.74 126.11 1wa3 s LYS 129 Ca 0.09 1.54 -0.12 0.00 -0.36 0.00 0.00 55.97 57.13 1wa3 s LYS 129 Cb -0.09 -3.38 0.08 0.00 -1.51 0.00 0.00 37.83 32.92 1wa3 s LYS 129 CO 0.01 0.02 0.31 -1.17 -0.36 0.00 0.00 175.35 174.15 1wa3 s LEU 130 N 0.48 5.34 -0.02 5.43 2.96 -0.65 -0.94 118.68 131.28 1wa3 s LEU 130 Ca 0.51 -1.45 0.00 0.00 -0.22 0.00 0.00 54.13 52.98 1wa3 s LEU 130 Cb -0.25 -2.06 0.03 0.00 0.50 0.00 0.00 46.19 44.41 1wa3 s LEU 130 CO 0.30 -0.58 0.02 0.12 -1.32 0.00 0.00 176.35 174.89 1wa3 s PHE 131 N 1.50 0.12 -0.27 5.38 5.36 -0.59 -1.31 117.98 128.18 1wa3 s PHE 131 Ca 0.03 0.08 -0.27 0.00 -0.96 0.00 0.00 56.93 55.81 1wa3 s PHE 131 Cb -0.24 -0.29 0.01 0.00 -0.34 0.00 0.00 43.02 42.17 1wa3 s PHE 131 CO 0.04 -0.10 0.97 -1.25 -1.46 0.00 0.00 175.22 173.42 1wa3 s PRO 132 N 1.02 4.15 0.22 10.12 0.04 -1.26 -4.21 135.00 145.08 1wa3 s PRO 132 Ca -0.09 1.09 -0.09 0.00 0.04 0.00 0.00 61.00 61.96 1wa3 s PRO 132 Cb -0.13 -3.68 0.35 0.00 0.04 0.00 0.00 34.50 31.09 1wa3 s PRO 132 CO -0.02 -0.68 1.68 0.78 0.04 0.00 0.00 177.00 178.79 1wa3 h GLY 133 N 9.56 0.81 2.00 0.56 0.00 0.40 -1.67 103.07 114.72 1wa3 h GLY 133 Ca -0.21 0.02 -0.00 0.00 0.00 0.00 0.00 47.33 47.14 1wa3 h GLY 133 CO 0.96 -0.18 -0.01 -2.09 0.00 0.00 0.00 176.54 175.22 1wa3 h GLU 134 N 0.20 0.00 0.13 4.80 4.81 -1.36 0.23 114.58 123.39 1wa3 h GLU 134 Ca 0.35 0.00 -0.22 0.00 -0.13 0.00 0.00 59.36 59.36 1wa3 h GLU 134 Cb 0.58 0.00 0.01 0.00 0.63 0.00 0.00 28.75 29.97 1wa3 h GLU 134 CO -0.49 0.01 -1.07 0.28 -0.73 0.00 0.00 179.01 177.00 1wa3 h VAL 135 N 0.00 1.31 0.00 0.32 2.07 -1.59 -3.38 116.25 114.98 1wa3 h VAL 135 Ca -0.00 -2.48 -0.30 0.00 0.82 0.00 0.00 66.70 64.74 1wa3 h VAL 135 Cb 0.07 2.99 -0.05 0.00 -1.52 0.00 0.00 31.29 32.78 1wa3 h VAL 135 CO 0.00 0.70 -1.75 1.33 0.02 0.00 0.00 177.57 177.88 1wa3 n VAL 136 N -4.05 1.61 -0.09 2.57 0.24 -0.96 -5.08 118.33 112.57 1wa3 n VAL 136 Ca -0.19 -0.79 0.01 0.00 -2.04 0.00 0.00 64.34 61.33 1wa3 n VAL 136 Cb 0.86 -1.04 -0.00 0.00 -1.47 0.00 0.00 33.84 32.19 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 1.58 -1.96 0.35 7.63 0.00 0.03 -3.60 105.19 109.21 1wa3 n GLY 137 Ca -0.18 -1.48 0.18 0.00 0.00 0.00 0.00 46.02 44.54 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 -0.09 0.00 -0.96 1.61 0.11 -1.90 -1.60 132.00 129.17 1wa3 h PRO 138 Ca -0.01 0.00 0.20 0.00 0.11 0.00 0.00 66.00 66.30 1wa3 h PRO 138 Cb 0.08 0.00 -0.09 0.00 0.11 0.00 0.00 31.00 31.11 1wa3 h PRO 138 CO 0.00 0.00 0.61 1.96 -0.21 0.00 0.00 178.00 180.36 1wa3 h GLN 139 N 0.00 0.57 -0.41 1.05 7.50 -1.98 -0.95 115.11 120.89 1wa3 h GLN 139 Ca 0.17 -0.03 -0.07 0.00 0.50 0.00 0.00 58.65 59.22 1wa3 h GLN 139 Cb 0.75 -0.13 -0.01 0.00 0.05 0.00 0.00 27.48 28.14 1wa3 h GLN 139 CO -0.00 0.38 0.00 0.35 -1.50 0.00 0.00 178.83 178.06 1wa3 h PHE 140 N 0.59 0.79 -0.75 2.96 3.57 -1.34 -0.37 116.94 122.39 1wa3 h PHE 140 Ca 0.52 -0.14 -0.04 0.00 3.53 0.00 0.00 57.97 61.85 1wa3 h PHE 140 Cb 1.04 -0.21 -0.03 0.00 2.79 0.00 0.00 35.95 39.54 1wa3 h PHE 140 CO -0.00 0.79 0.33 0.28 -2.23 0.00 0.00 178.31 177.48 1wa3 h VAL 141 N 0.56 1.25 -0.29 1.41 2.07 -1.38 -2.18 116.25 117.69 1wa3 h VAL 141 Ca 0.12 -0.75 -0.02 0.00 0.82 0.00 0.00 66.70 66.87 1wa3 h VAL 141 Cb 0.48 0.34 -0.01 0.00 -1.52 0.00 0.00 31.29 30.58 1wa3 h VAL 141 CO 0.02 0.31 0.10 0.11 0.02 0.00 0.00 177.57 178.13 1wa3 h LYS 142 N 1.07 0.44 0.00 1.57 1.57 -1.03 -2.83 116.57 117.36 1wa3 h LYS 142 Ca 0.25 -0.09 -0.02 0.00 -1.87 0.00 0.00 60.65 58.92 1wa3 h LYS 142 Cb 0.17 -0.07 -0.00 0.00 0.08 0.00 0.00 32.23 32.41 1wa3 h LYS 142 CO -0.03 0.48 -0.09 0.00 -0.57 0.00 0.00 179.45 179.25 1wa3 h ALA 143 N 0.94 1.43 0.00 3.86 0.00 -0.83 -2.86 119.26 121.79 1wa3 h ALA 143 Ca 0.10 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.92 1wa3 h ALA 143 Cb 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.99 1wa3 h ALA 143 CO -0.01 0.12 -0.29 0.52 0.00 0.00 0.00 179.25 179.59 1wa3 h MET 144 N 0.00 0.00 -0.69 0.00 2.86 -1.15 -3.34 114.93 112.60 1wa3 h MET 144 Ca -0.00 0.00 -0.08 0.00 -2.06 0.00 0.00 59.70 57.56 1wa3 h MET 144 Cb 0.23 0.00 -0.03 0.00 0.06 0.00 0.00 31.60 31.86 1wa3 h MET 144 CO 0.01 0.00 0.14 0.87 1.06 0.00 0.00 176.91 178.99 1wa3 h LYS 145 N 0.00 1.13 0.00 1.72 1.57 -1.42 -0.11 116.57 119.46 1wa3 h LYS 145 Ca 0.00 -0.29 0.00 0.00 -1.87 0.00 0.00 60.65 58.49 1wa3 h LYS 145 Cb 0.84 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 33.01 1wa3 h LYS 145 CO 0.00 1.02 0.00 0.41 -0.57 0.00 0.00 179.45 180.31 1wa3 n GLY 146 N -0.62 -2.70 0.20 3.86 0.00 -1.25 -2.91 105.19 101.77 1wa3 n GLY 146 Ca 0.05 0.19 0.08 0.00 0.00 0.00 0.00 46.02 46.33 1wa3 n GLY 146 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wa3 h PRO 147 N 0.00 0.00 -2.15 1.61 0.13 -1.77 -3.37 132.00 126.45 1wa3 h PRO 147 Ca 0.00 0.00 -0.56 0.00 -0.87 0.00 0.00 66.00 64.57 1wa3 h PRO 147 Cb 0.00 0.00 -0.41 0.00 0.13 0.00 0.00 31.00 30.72 1wa3 h PRO 147 CO 0.00 0.30 -0.83 1.19 -0.23 0.00 0.00 178.00 178.43 1wa3 n PHE 148 N -3.42 2.32 0.27 1.56 3.01 -0.05 -4.95 117.46 116.19 1wa3 n PHE 148 Ca 0.00 -3.93 0.14 0.00 1.01 0.00 0.00 57.45 54.67 1wa3 n PHE 148 Cb 0.49 -0.47 0.83 0.00 -0.01 0.00 0.00 39.48 40.32 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 3.49 0.00 -0.01 -1.08 0.13 -1.68 -2.40 132.00 130.45 1wa3 h PRO 149 Ca 0.13 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.26 1wa3 h PRO 149 Cb 0.71 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.84 1wa3 h PRO 149 CO 0.69 0.00 -0.06 0.27 -0.23 0.00 0.00 178.00 178.67 1wa3 n ASN 150 N -4.04 0.92 -4.77 1.44 6.94 -1.26 -4.89 115.26 109.60 1wa3 n ASN 150 Ca -0.02 -1.12 -0.37 0.00 -0.02 0.00 0.00 54.58 53.05 1wa3 n ASN 150 Cb 0.12 0.00 -0.07 0.00 -2.36 0.00 0.00 39.78 37.48 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 -2.17 5.30 0.06 3.53 1.01 -0.90 -4.85 120.40 122.37 1wa3 s VAL 151 Ca 0.36 0.52 0.08 0.00 0.00 0.00 0.00 61.98 62.94 1wa3 s VAL 151 Cb 0.21 -3.60 -0.03 0.00 0.00 0.00 0.00 36.38 32.96 1wa3 s VAL 151 CO 0.40 0.46 -0.20 -0.54 0.00 0.00 0.00 175.10 175.22 1wa3 s LYS 152 N -0.04 1.92 0.12 2.72 3.01 -0.28 -4.99 119.74 122.20 1wa3 s LYS 152 Ca 0.17 -1.07 0.08 0.00 -1.01 0.00 0.00 55.97 54.14 1wa3 s LYS 152 Cb -0.13 -2.12 -0.04 0.00 -1.01 0.00 0.00 37.83 34.53 1wa3 s LYS 152 CO 0.05 0.52 -0.13 -0.06 0.51 0.00 0.00 175.35 176.24 1wa3 s PHE 153 N -0.95 2.64 -0.41 3.18 0.40 -1.26 -1.34 117.98 120.24 1wa3 s PHE 153 Ca 0.15 -0.21 0.02 0.00 -0.60 0.00 0.00 56.93 56.29 1wa3 s PHE 153 Cb -0.10 -1.38 0.12 0.00 0.51 0.00 0.00 43.02 42.16 1wa3 s PHE 153 CO 0.06 0.42 0.17 0.08 0.70 0.00 0.00 175.22 176.65 1wa3 s VAL 154 N -1.24 1.82 0.34 -0.44 1.01 0.41 -1.48 120.40 120.81 1wa3 s VAL 154 Ca 0.20 -2.50 -0.29 0.00 0.00 0.00 0.00 61.98 59.40 1wa3 s VAL 154 Cb -0.11 -2.30 -0.10 0.00 0.00 0.00 0.00 36.38 33.87 1wa3 s VAL 154 CO 0.12 -0.76 1.32 -2.84 0.00 0.00 0.00 175.10 172.94 1wa3 s PRO 155 N 0.54 4.32 -0.02 2.72 0.02 -1.24 -1.63 135.00 139.71 1wa3 s PRO 155 Ca 0.14 2.24 -0.04 0.00 0.02 0.00 0.00 61.00 63.36 1wa3 s PRO 155 Cb -0.22 -3.05 0.00 0.00 0.02 0.00 0.00 34.50 31.25 1wa3 s PRO 155 CO -0.06 -0.23 0.10 0.99 -0.33 0.00 0.00 177.00 177.47 1wa3 s THR 156 N -1.14 0.04 0.00 0.99 2.01 -0.43 -0.97 115.64 116.14 1wa3 s THR 156 Ca 0.50 -0.36 0.00 0.00 0.31 0.00 0.00 61.69 62.14 1wa3 s THR 156 Cb -0.40 -0.27 0.00 0.00 0.01 0.00 0.00 72.50 71.84 1wa3 s THR 156 CO 0.54 -0.20 0.00 0.61 -0.69 0.00 0.00 174.62 174.88 1wa3 n GLY 157 N 2.30 1.51 2.09 4.40 0.00 -1.26 0.56 105.19 114.79 1wa3 n GLY 157 Ca -0.17 -0.77 -0.03 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 0.49 0.61 3.71 -0.02 0.00 -1.26 -1.12 105.19 107.60 1wa3 n GLY 158 Ca 0.00 -0.88 -0.42 0.00 0.00 0.00 0.00 46.02 44.72 1wa3 n GLY 158 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1wa3 s VAL 159 N -2.10 4.49 0.33 1.61 1.01 -1.26 -4.80 120.40 119.67 1wa3 s VAL 159 Ca 0.00 1.78 0.06 0.00 0.00 0.00 0.00 61.98 63.82 1wa3 s VAL 159 Cb 0.00 -4.14 -0.03 0.00 0.00 0.00 0.00 36.38 32.21 1wa3 s VAL 159 CO 0.00 0.13 0.30 0.54 0.00 0.00 0.00 175.10 176.07 1wa3 s ASN 160 N 1.06 1.55 0.51 3.32 2.20 -1.26 -4.55 114.94 117.76 1wa3 s ASN 160 Ca 0.55 -1.72 0.17 0.00 -0.94 0.00 0.00 52.86 50.92 1wa3 s ASN 160 Cb -0.25 0.57 1.24 0.00 -2.00 0.00 0.00 41.25 40.81 1wa3 s ASN 160 CO 0.28 -1.09 2.11 -0.07 -2.94 0.00 0.00 177.10 175.38 1wa3 h LEU 161 N 2.14 0.07 -0.51 3.54 3.38 -1.95 -1.56 115.31 120.41 1wa3 h LEU 161 Ca -0.26 -0.00 -0.13 0.00 0.09 0.00 0.00 57.88 57.58 1wa3 h LEU 161 Cb 1.23 -0.02 -0.02 0.00 0.09 0.00 0.00 40.66 41.95 1wa3 h LEU 161 CO 0.37 0.05 -0.63 0.44 0.09 0.00 0.00 178.44 178.75 1wa3 h ASP 162 N 0.08 0.00 -0.00 -0.43 3.32 -1.99 -3.36 116.42 114.04 1wa3 h ASP 162 Ca 0.07 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.12 1wa3 h ASP 162 Cb 0.20 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.75 1wa3 h ASP 162 CO -0.01 0.63 -0.25 -0.46 -1.72 0.00 0.00 179.24 177.43 1wa3 n ASN 163 N -3.54 0.80 -0.31 6.45 0.23 -0.94 -4.71 115.26 113.24 1wa3 n ASN 163 Ca -0.00 -0.90 -0.02 0.00 -0.53 0.00 0.00 54.58 53.13 1wa3 n ASN 163 Cb 0.69 0.68 0.11 0.00 -2.08 0.00 0.00 39.78 39.18 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 0.55 1.13 0.00 3.53 3.04 -1.44 -1.66 116.25 121.39 1wa3 h VAL 164 Ca 0.00 -0.37 -0.07 0.00 -1.01 0.00 0.00 66.70 65.25 1wa3 h VAL 164 Cb 0.24 -0.03 -0.01 0.00 -2.01 0.00 0.00 31.29 29.49 1wa3 h VAL 164 CO 0.00 0.19 -0.34 0.00 -1.01 0.00 0.00 177.57 176.42 1wa3 h GLU 166 N 0.00 0.37 -0.04 0.00 4.39 -1.62 -1.33 114.58 116.36 1wa3 h GLU 166 Ca -0.00 -0.13 -0.01 0.00 0.34 0.00 0.00 59.36 59.56 1wa3 h GLU 166 Cb 0.67 -0.03 -0.00 0.00 -0.10 0.00 0.00 28.75 29.29 1wa3 h GLU 166 CO 0.04 0.59 0.00 -1.49 -1.16 0.00 0.00 179.01 177.00 1wa3 h TRP 167 N 0.34 0.07 -0.18 4.33 4.06 -1.25 -2.93 115.95 120.39 1wa3 h TRP 167 Ca 0.05 -0.01 -0.05 0.00 2.06 0.00 0.00 58.89 60.95 1wa3 h TRP 167 Cb 0.60 -0.02 -0.01 0.00 -1.00 0.00 0.00 29.16 28.73 1wa3 h TRP 167 CO 0.02 0.35 -0.10 0.74 -3.56 0.00 0.00 178.44 175.89 1wa3 h PHE 168 N -0.22 0.28 -1.00 0.49 -1.00 -1.44 -1.57 116.94 112.48 1wa3 h PHE 168 Ca 0.01 -0.03 0.09 0.00 2.81 0.00 0.00 57.97 60.85 1wa3 h PHE 168 Cb 0.32 -0.08 -0.07 0.00 3.61 0.00 0.00 35.95 39.73 1wa3 h PHE 168 CO 0.03 0.37 0.63 -0.22 -1.61 0.00 0.00 178.31 177.52 1wa3 h LYS 169 N 0.26 1.06 0.00 1.51 3.64 -1.24 -1.55 116.57 120.26 1wa3 h LYS 169 Ca 0.06 -0.06 0.00 0.00 -1.27 0.00 0.00 60.65 59.37 1wa3 h LYS 169 Cb 0.34 -0.24 0.00 0.00 -0.41 0.00 0.00 32.23 31.92 1wa3 h LYS 169 CO 0.02 0.70 0.00 0.00 -2.27 0.00 0.00 179.45 177.90 1wa3 n ALA 170 N -2.36 2.29 0.00 5.00 0.00 -0.61 -4.93 120.51 119.90 1wa3 n ALA 170 Ca 0.17 -0.10 0.00 0.00 0.00 0.00 0.00 53.44 53.51 1wa3 n ALA 170 Cb 0.25 -1.45 0.00 0.00 0.00 0.00 0.00 19.45 18.25 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 1.33 1.55 3.78 0.00 0.00 -0.58 -4.66 105.19 106.61 1wa3 n GLY 171 Ca 0.08 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.77 1wa3 n GLY 171 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1wa3 s VAL 172 N -2.00 3.39 -0.00 1.61 -7.23 -1.21 -4.85 120.40 110.11 1wa3 s VAL 172 Ca 0.00 0.60 -0.24 0.00 -1.81 0.00 0.00 61.98 60.54 1wa3 s VAL 172 Cb 0.00 -3.13 -0.19 0.00 0.56 0.00 0.00 36.38 33.62 1wa3 s VAL 172 CO 0.00 -0.44 1.26 0.25 -0.31 0.00 0.00 175.10 175.86 1wa3 h LEU 173 N -0.14 0.17 -7.96 1.32 6.46 -1.62 -3.46 115.31 110.07 1wa3 h LEU 173 Ca -0.46 -0.53 0.05 0.00 -0.12 0.00 0.00 57.88 56.82 1wa3 h LEU 173 Cb 1.24 -0.05 -0.02 0.00 -0.73 0.00 0.00 40.66 41.10 1wa3 h LEU 173 CO 0.54 0.66 0.33 0.00 -0.62 0.00 0.00 178.44 179.35 1wa3 s ALA 174 N -4.11 -1.06 0.07 1.25 0.00 -1.24 -4.49 121.76 112.18 1wa3 s ALA 174 Ca -0.15 -0.51 0.06 0.00 0.00 0.00 0.00 51.96 51.35 1wa3 s ALA 174 Cb 0.03 0.72 -0.03 0.00 0.00 0.00 0.00 23.12 23.84 1wa3 s ALA 174 CO 0.71 -1.02 -0.15 0.14 0.00 0.00 0.00 175.76 175.44 1wa3 s VAL 175 N -2.73 1.20 -0.23 0.00 -7.23 -0.59 -3.61 120.40 107.19 1wa3 s VAL 175 Ca 0.15 -1.30 -0.07 0.00 -1.81 0.00 0.00 61.98 58.95 1wa3 s VAL 175 Cb -0.05 -1.13 -0.03 0.00 0.56 0.00 0.00 36.38 35.73 1wa3 s VAL 175 CO 0.09 -0.17 0.06 -0.83 -0.31 0.00 0.00 175.10 173.93 1wa3 s GLY 176 N -1.69 1.78 -0.15 2.32 0.00 -0.14 -0.39 107.32 109.04 1wa3 s GLY 176 Ca -0.00 -1.06 0.00 0.00 0.00 0.00 0.00 44.72 43.66 1wa3 s GLY 176 CO 0.02 0.44 -0.16 0.14 0.00 0.00 0.00 173.10 173.54 1wa3 s VAL 177 N 1.38 2.61 0.00 1.40 1.01 -0.44 -4.23 120.40 122.14 1wa3 s VAL 177 Ca 0.05 -0.79 0.00 0.00 0.00 0.00 0.00 61.98 61.24 1wa3 s VAL 177 Cb -0.15 -2.10 0.00 0.00 0.00 0.00 0.00 36.38 34.13 1wa3 s VAL 177 CO 0.03 0.52 0.00 0.61 0.00 0.00 0.00 175.10 176.26 1wa3 n GLY 178 N 4.06 0.36 0.33 4.51 0.00 -1.26 -1.40 105.19 111.80 1wa3 n GLY 178 Ca -0.19 0.00 0.04 0.00 0.00 0.00 0.00 46.02 45.87 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 0.64 0.30 1.61 4.64 -1.90 0.12 113.55 118.96 1wa3 h SER 179 Ca 0.00 -0.01 -0.01 0.00 -0.47 0.00 0.00 61.79 61.30 1wa3 h SER 179 Cb 0.00 -0.15 -0.00 0.00 -0.31 0.00 0.00 62.40 61.94 1wa3 h SER 179 CO 0.00 0.45 -0.04 0.00 -0.87 0.00 0.00 176.83 176.37 1wa3 h ALA 180 N 1.64 1.18 0.00 5.18 0.00 -1.90 -2.50 119.26 122.85 1wa3 h ALA 180 Ca 0.24 -0.04 -0.40 0.00 0.00 0.00 0.00 54.91 54.71 1wa3 h ALA 180 Cb 0.02 -0.01 -0.06 0.00 0.00 0.00 0.00 17.79 17.74 1wa3 h ALA 180 CO -0.06 0.05 -2.38 -0.11 0.00 0.00 0.00 179.25 176.75 1wa3 n LEU 181 N -3.41 2.27 0.08 0.00 0.00 -0.25 -4.81 117.00 110.88 1wa3 n LEU 181 Ca -0.02 0.13 0.10 0.00 0.00 0.00 0.00 56.01 56.22 1wa3 n LEU 181 Cb 0.17 -0.78 -0.04 0.00 0.00 0.00 0.00 43.42 42.78 1wa3 n LEU 181 CO 0.26 0.68 -0.15 0.52 0.00 0.00 0.00 177.39 178.70 1wa3 n VAL 182 N -3.74 0.58 -2.27 1.96 0.31 0.24 -4.57 118.33 110.84 1wa3 n VAL 182 Ca -0.46 -0.56 -0.36 0.00 -0.01 0.00 0.00 64.34 62.95 1wa3 n VAL 182 Cb 0.89 -0.32 -0.00 0.00 -0.91 0.00 0.00 33.84 33.49 1wa3 n VAL 182 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 1wa3 s LYS 183 N -3.34 3.55 0.00 5.55 2.47 -0.95 -4.88 119.74 122.15 1wa3 s LYS 183 Ca -0.02 1.68 0.00 0.00 -1.56 0.00 0.00 55.97 56.07 1wa3 s LYS 183 Cb 0.10 -2.19 0.00 0.00 -1.46 0.00 0.00 37.83 34.28 1wa3 s LYS 183 CO 0.81 -0.70 0.00 0.41 0.16 0.00 0.00 175.35 176.03 1wa3 n GLY 184 N 0.28 -0.99 3.87 5.54 0.00 -1.26 -4.63 105.19 108.00 1wa3 n GLY 184 Ca 0.10 -2.19 -0.31 0.00 0.00 0.00 0.00 46.02 43.61 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 -0.24 4.70 0.42 2.61 -4.23 -1.26 -4.85 115.64 112.80 1wa3 s THR 185 Ca 0.00 0.85 0.10 0.00 -1.18 0.00 0.00 61.69 61.46 1wa3 s THR 185 Cb 0.00 -3.84 0.23 0.00 1.34 0.00 0.00 72.50 70.23 1wa3 s THR 185 CO 0.00 -1.01 2.02 -0.65 -0.54 0.00 0.00 174.62 174.45 1wa3 h PRO 186 N 0.03 0.32 -0.84 3.99 0.11 -1.94 -0.47 132.00 133.20 1wa3 h PRO 186 Ca -0.45 -0.04 -0.03 0.00 0.11 0.00 0.00 66.00 65.60 1wa3 h PRO 186 Cb 1.19 -0.06 -0.04 0.00 0.11 0.00 0.00 31.00 32.20 1wa3 h PRO 186 CO 0.62 0.29 0.42 0.38 -0.21 0.00 0.00 178.00 179.50 1wa3 h ASP 187 N 0.32 1.08 -0.58 -2.05 -0.00 -1.95 -0.41 116.42 112.83 1wa3 h ASP 187 Ca 0.08 -0.12 -0.04 0.00 -0.00 0.00 0.00 57.03 56.95 1wa3 h ASP 187 Cb 0.11 -0.28 -0.03 0.00 -0.00 0.00 0.00 39.33 39.14 1wa3 h ASP 187 CO -0.01 0.90 0.21 -0.33 -0.00 0.00 0.00 179.24 180.01 1wa3 h GLU 188 N 1.18 0.88 -0.87 4.15 5.08 -1.68 -2.57 114.58 120.75 1wa3 h GLU 188 Ca 0.29 -0.17 -0.00 0.00 -1.00 0.00 0.00 59.36 58.47 1wa3 h GLU 188 Cb 0.09 -0.14 -0.04 0.00 0.50 0.00 0.00 28.75 29.16 1wa3 h GLU 188 CO -0.04 0.78 0.53 0.28 -1.00 0.00 0.00 179.01 179.56 1wa3 h VAL 189 N 0.81 1.24 -0.56 3.13 2.07 -0.71 -1.09 116.25 121.13 1wa3 h VAL 189 Ca 0.19 -0.52 -0.01 0.00 0.82 0.00 0.00 66.70 67.18 1wa3 h VAL 189 Cb 0.24 0.01 -0.03 0.00 -1.52 0.00 0.00 31.29 29.99 1wa3 h VAL 189 CO -0.01 0.25 0.32 -0.09 0.02 0.00 0.00 177.57 178.06 1wa3 h ARG 190 N 1.20 0.78 -0.25 1.57 2.43 -0.91 0.34 114.38 119.54 1wa3 h ARG 190 Ca 0.31 -0.09 -0.12 0.00 -0.81 0.00 0.00 59.98 59.28 1wa3 h ARG 190 Cb -0.06 -0.16 -0.01 0.00 -0.42 0.00 0.00 29.97 29.33 1wa3 h ARG 190 CO -0.06 0.59 -0.34 0.93 -1.51 0.00 0.00 179.97 179.58 1wa3 h GLU 191 N 0.76 0.53 -0.29 0.20 4.39 -1.17 -2.20 114.58 116.80 1wa3 h GLU 191 Ca 0.20 -0.24 -0.13 0.00 0.34 0.00 0.00 59.36 59.53 1wa3 h GLU 191 Cb 0.03 -0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 28.66 1wa3 h GLU 191 CO -0.03 0.80 -0.36 0.87 -1.16 0.00 0.00 179.01 179.13 1wa3 h LYS 192 N 0.45 0.65 -0.12 2.33 1.57 -0.93 -2.03 116.57 118.49 1wa3 h LYS 192 Ca 0.05 -0.32 0.02 0.00 -1.87 0.00 0.00 60.65 58.53 1wa3 h LYS 192 Cb 0.81 -0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.10 1wa3 h LYS 192 CO 0.07 0.92 -0.02 0.00 -0.57 0.00 0.00 179.45 179.84 1wa3 h ALA 193 N 1.05 0.09 -0.89 3.86 0.00 -0.75 -0.29 119.26 122.34 1wa3 h ALA 193 Ca 0.05 0.04 0.13 0.00 0.00 0.00 0.00 54.91 55.14 1wa3 h ALA 193 Cb 0.88 0.08 -0.09 0.00 0.00 0.00 0.00 17.79 18.66 1wa3 h ALA 193 CO 0.08 -0.47 0.50 0.87 0.00 0.00 0.00 179.25 180.22 1wa3 h LYS 194 N 0.02 0.73 -0.23 0.00 1.57 -1.21 -1.93 116.57 115.52 1wa3 h LYS 194 Ca 0.06 -0.04 -0.13 0.00 -1.87 0.00 0.00 60.65 58.66 1wa3 h LYS 194 Cb 0.08 -0.17 -0.01 0.00 0.08 0.00 0.00 32.23 32.21 1wa3 h LYS 194 CO -0.11 0.49 -0.41 0.00 -0.57 0.00 0.00 179.45 178.84 1wa3 h ALA 195 N 1.53 0.85 -0.18 3.86 0.00 -0.62 -1.98 119.26 122.72 1wa3 h ALA 195 Ca 0.46 -0.44 -0.05 0.00 0.00 0.00 0.00 54.91 54.88 1wa3 h ALA 195 Cb 0.56 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 1wa3 h ALA 195 CO -0.31 0.65 -0.07 0.74 0.00 0.00 0.00 179.25 180.25 1wa3 h PHE 196 N 0.45 0.42 -0.54 0.00 -1.00 -0.57 -2.25 116.94 113.44 1wa3 h PHE 196 Ca 0.04 -0.10 -0.02 0.00 2.81 0.00 0.00 57.97 60.70 1wa3 h PHE 196 Cb 0.91 -0.10 -0.02 0.00 3.61 0.00 0.00 35.95 40.35 1wa3 h PHE 196 CO 0.04 0.65 0.25 0.28 -1.61 0.00 0.00 178.31 177.92 1wa3 h VAL 197 N 0.06 1.21 -0.14 -0.55 2.07 -1.33 -0.96 116.25 116.61 1wa3 h VAL 197 Ca 0.04 -0.60 0.00 0.00 0.82 0.00 0.00 66.70 66.97 1wa3 h VAL 197 Cb 0.54 0.59 -0.01 0.00 -1.52 0.00 0.00 31.29 30.89 1wa3 h VAL 197 CO 0.02 0.24 0.08 -0.08 0.02 0.00 0.00 177.57 177.85 1wa3 h GLU 198 N 0.73 0.17 -0.39 1.57 4.57 -1.41 -0.58 114.58 119.24 1wa3 h GLU 198 Ca 0.19 -0.01 0.01 0.00 -1.18 0.00 0.00 59.36 58.37 1wa3 h GLU 198 Cb 0.14 -0.04 -0.02 0.00 -0.16 0.00 0.00 28.75 28.67 1wa3 h GLU 198 CO -0.02 0.11 0.24 -0.22 -1.18 0.00 0.00 179.01 177.94 1wa3 h LYS 199 N 0.17 0.47 -0.38 1.92 1.63 -1.23 -2.58 116.57 116.57 1wa3 h LYS 199 Ca 0.05 -0.03 -0.05 0.00 -0.85 0.00 0.00 60.65 59.77 1wa3 h LYS 199 Cb -0.01 -0.11 -0.01 0.00 -0.60 0.00 0.00 32.23 31.50 1wa3 h LYS 199 CO -0.02 0.31 0.02 0.82 -3.45 0.00 0.00 179.45 177.13 1wa3 h ILE 200 N 0.48 1.25 -0.32 2.00 2.04 -1.01 -1.79 117.51 120.16 1wa3 h ILE 200 Ca 0.15 -0.94 0.09 0.00 1.00 0.00 0.00 64.86 65.16 1wa3 h ILE 200 Cb -0.01 1.13 -0.01 0.00 -0.74 0.00 0.00 36.82 37.19 1wa3 h ILE 200 CO -0.06 0.32 0.29 0.03 0.00 0.00 0.00 178.15 178.72 1wa3 h ARG 201 N 0.48 0.00 -0.09 2.37 3.08 -0.96 -1.26 114.38 118.00 1wa3 h ARG 201 Ca 0.11 0.00 -0.12 0.00 0.07 0.00 0.00 59.98 60.04 1wa3 h ARG 201 Cb 0.43 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.47 1wa3 h ARG 201 CO 0.01 0.00 -0.49 0.78 -1.07 0.00 0.00 179.97 179.20 1wa3 h GLY 202 N 0.00 0.27 -0.15 0.04 0.00 -0.92 -3.33 103.07 98.97 1wa3 h GLY 202 Ca 0.15 -0.29 0.00 0.00 0.00 0.00 0.00 47.33 47.20 1wa3 h GLY 202 CO -0.00 0.26 0.00 0.00 0.00 0.00 0.00 176.54 176.80