#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wba s ASP 3 N 0.00 6.60 0.50 1.67 1.01 -1.26 -4.75 116.67 120.44 1wba s ASP 3 Ca 0.00 2.38 -0.19 0.00 0.71 0.00 0.00 52.55 55.45 1wba s ASP 3 Cb 0.00 -2.62 -0.08 0.00 1.01 0.00 0.00 42.92 41.23 1wba s ASP 3 CO 0.00 -0.63 1.02 -2.16 0.21 0.00 0.00 175.17 173.61 1wba s PRO 4 N -2.19 3.80 0.15 8.23 0.04 -1.26 -0.61 135.00 143.16 1wba s PRO 4 Ca 0.55 1.23 -0.25 0.00 0.04 0.00 0.00 61.00 62.58 1wba s PRO 4 Cb -0.32 -2.10 -0.08 0.00 0.04 0.00 0.00 34.50 32.04 1wba s PRO 4 CO 0.40 -0.41 0.77 0.08 0.04 0.00 0.00 177.00 177.88 1wba s VAL 5 N -2.19 4.42 0.02 -0.36 1.01 -0.41 -4.75 120.40 118.14 1wba s VAL 5 Ca 0.65 1.69 0.03 0.00 0.00 0.00 0.00 61.98 64.34 1wba s VAL 5 Cb -0.14 -4.13 -0.04 0.00 0.00 0.00 0.00 36.38 32.07 1wba s VAL 5 CO 0.23 0.50 -0.02 -0.31 0.00 0.00 0.00 175.10 175.51 1wba s TYR 6 N -1.00 3.01 0.89 5.22 2.02 -1.26 -0.86 117.35 125.37 1wba s TYR 6 Ca 0.36 0.03 -0.14 0.00 -0.37 0.00 0.00 57.07 56.95 1wba s TYR 6 Cb -0.23 -1.63 0.15 0.00 -0.40 0.00 0.00 41.96 39.85 1wba s TYR 6 CO 0.26 0.44 1.25 0.16 -1.57 0.00 0.00 175.55 176.09 1wba s ASP 7 N -1.66 3.71 0.54 2.29 1.47 0.53 -4.65 116.67 118.91 1wba s ASP 7 Ca 0.20 0.46 0.36 0.00 1.18 0.00 0.00 52.55 54.75 1wba s ASP 7 Cb -0.11 -0.69 1.97 0.00 -0.34 0.00 0.00 42.92 43.74 1wba s ASP 7 CO 0.11 -2.37 2.12 0.00 0.68 0.00 0.00 175.17 175.70 1wba h ALA 8 N -1.37 1.00 -0.02 2.11 0.00 -0.72 -0.32 119.26 119.94 1wba h ALA 8 Ca -0.45 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.46 1wba h ALA 8 Cb 1.27 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.06 1wba h ALA 8 CO 0.49 0.00 -0.09 0.39 0.00 0.00 0.00 179.25 180.04 1wba n GLU 9 N -2.79 1.68 -0.62 0.00 1.02 -1.26 -4.95 120.64 113.71 1wba n GLU 9 Ca -0.02 -1.18 0.00 0.00 -0.02 0.00 0.00 57.16 55.94 1wba n GLU 9 Cb 0.07 -1.48 0.00 0.00 -0.02 0.00 0.00 31.44 30.01 1wba n GLU 9 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1wba n GLY 10 N 1.28 0.64 3.80 0.62 0.00 -0.13 -5.07 105.19 106.33 1wba n GLY 10 Ca 0.15 -0.42 -0.29 0.00 0.00 0.00 0.00 46.02 45.46 1wba n GLY 10 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1wba s ASN 11 N -2.38 5.64 0.42 1.61 0.02 -1.26 -4.86 114.94 114.13 1wba s ASN 11 Ca 0.00 -0.01 -0.25 0.00 -1.02 0.00 0.00 52.86 51.57 1wba s ASN 11 Cb 0.00 -1.53 -0.08 0.00 0.02 0.00 0.00 41.25 39.66 1wba s ASN 11 CO 0.00 0.13 1.29 -0.54 0.02 0.00 0.00 177.10 178.00 1wba s LYS 12 N -2.66 3.88 0.40 -0.60 1.02 -1.26 -0.34 119.74 120.18 1wba s LYS 12 Ca 0.30 2.10 -0.26 0.00 0.02 0.00 0.00 55.97 58.14 1wba s LYS 12 Cb -0.12 -2.67 -0.09 0.00 -0.52 0.00 0.00 37.83 34.44 1wba s LYS 12 CO 0.23 -0.55 1.26 -0.51 -0.92 0.00 0.00 175.35 174.86 1wba s LEU 13 N -2.59 4.21 -0.19 3.17 1.02 -0.04 -4.76 118.68 119.50 1wba s LEU 13 Ca 0.59 2.55 -0.09 0.00 0.02 0.00 0.00 54.13 57.20 1wba s LEU 13 Cb -0.37 -3.93 -0.05 0.00 0.02 0.00 0.00 46.19 41.86 1wba s LEU 13 CO 0.47 -0.79 0.12 -0.69 0.02 0.00 0.00 176.35 175.48 1wba s VAL 14 N -1.30 5.31 0.13 -1.59 1.01 -1.26 -2.52 120.40 120.17 1wba s VAL 14 Ca 0.57 0.15 -0.32 0.00 0.00 0.00 0.00 61.98 62.38 1wba s VAL 14 Cb -0.36 -3.41 -0.12 0.00 0.00 0.00 0.00 36.38 32.50 1wba s VAL 14 CO 0.46 0.46 1.78 -3.20 0.00 0.00 0.00 175.10 174.60 1wba n ASN 15 N 3.34 3.84 0.00 3.32 5.15 -0.32 -1.09 115.26 129.51 1wba n ASN 15 Ca -0.17 1.01 0.00 0.00 -0.60 0.00 0.00 54.58 54.83 1wba n ASN 15 Cb 0.52 -1.52 0.00 0.00 -0.53 0.00 0.00 39.78 38.26 1wba n ASN 15 CO 0.00 0.00 0.00 0.54 1.40 0.00 0.00 177.26 179.20 1wba n ARG 16 N 5.08 -0.16 -2.05 1.20 1.74 0.12 -4.99 116.66 117.60 1wba n ARG 16 Ca 0.18 0.04 -0.29 0.00 -0.77 0.00 0.00 57.85 57.01 1wba n ARG 16 Cb 0.35 -3.13 0.04 0.00 -1.02 0.00 0.00 32.46 28.70 1wba n ARG 16 CO 0.00 0.00 0.00 0.20 -1.52 0.00 0.00 177.63 176.31 1wba s GLY 17 N -2.00 1.62 -0.22 -0.13 0.00 -0.25 -4.64 107.32 101.70 1wba s GLY 17 Ca 0.00 -0.45 -0.10 0.00 0.00 0.00 0.00 44.72 44.17 1wba s GLY 17 CO 0.00 -0.11 0.14 0.54 0.00 0.00 0.00 173.10 173.67 1wba s LYS 18 N -5.23 4.13 0.04 2.90 3.01 -1.26 -2.02 119.74 121.30 1wba s LYS 18 Ca 0.57 -0.25 0.01 0.00 -1.01 0.00 0.00 55.97 55.29 1wba s LYS 18 Cb -0.11 -3.47 -0.02 0.00 -1.01 0.00 0.00 37.83 33.22 1wba s LYS 18 CO 0.50 0.19 -0.05 0.71 0.51 0.00 0.00 175.35 177.20 1wba s TYR 19 N 0.68 0.49 -0.38 3.18 2.02 0.02 -1.32 117.35 122.04 1wba s TYR 19 Ca 0.08 -0.57 -0.11 0.00 -0.37 0.00 0.00 57.07 56.09 1wba s TYR 19 Cb -0.12 -0.31 0.03 0.00 -0.40 0.00 0.00 41.96 41.15 1wba s TYR 19 CO 0.01 -0.16 0.22 0.99 -1.57 0.00 0.00 175.55 175.04 1wba s THR 20 N -1.71 4.68 -0.03 -0.71 2.01 0.47 -0.71 115.64 119.64 1wba s THR 20 Ca -0.10 -0.82 -0.30 0.00 0.31 0.00 0.00 61.69 60.78 1wba s THR 20 Cb -0.08 -3.60 -0.04 0.00 0.01 0.00 0.00 72.50 68.79 1wba s THR 20 CO -0.01 -0.24 1.18 -0.63 -0.69 0.00 0.00 174.62 174.23 1wba s ILE 21 N 1.57 4.27 -0.03 1.82 1.01 -1.26 -0.99 121.20 127.59 1wba s ILE 21 Ca 0.03 1.60 0.03 0.00 0.00 0.00 0.00 60.65 62.30 1wba s ILE 21 Cb -0.19 -4.03 0.00 0.00 0.01 0.00 0.00 42.46 38.25 1wba s ILE 21 CO 0.07 0.04 -0.10 -0.69 0.00 0.00 0.00 174.94 174.26 1wba s VAL 22 N 1.85 0.85 0.11 2.92 1.01 -0.43 -3.86 120.40 122.84 1wba s VAL 22 Ca 0.56 -0.39 -0.31 0.00 0.00 0.00 0.00 61.98 61.84 1wba s VAL 22 Cb -0.25 -0.75 -0.09 0.00 0.00 0.00 0.00 36.38 35.28 1wba s VAL 22 CO 0.24 0.26 1.60 -0.55 0.00 0.00 0.00 175.10 176.66 1wba s SER 23 N 0.21 6.61 0.08 3.32 0.15 0.86 -0.79 113.70 124.14 1wba s SER 23 Ca -0.04 2.53 -0.29 0.00 0.70 0.00 0.00 55.95 58.86 1wba s SER 23 Cb -0.09 -2.58 -0.16 0.00 -1.71 0.00 0.00 66.02 61.48 1wba s SER 23 CO 0.01 -0.85 1.67 0.15 1.20 0.00 0.00 173.24 175.41 1wba h PHE 24 N 7.60 -0.54 -0.14 3.44 3.57 -1.37 0.11 116.94 129.60 1wba h PHE 24 Ca -0.43 -0.01 -0.05 0.00 3.53 0.00 0.00 57.97 61.02 1wba h PHE 24 Cb 1.20 0.19 -0.01 0.00 2.79 0.00 0.00 35.95 40.12 1wba h PHE 24 CO 0.72 -0.33 -0.13 0.66 -2.23 0.00 0.00 178.31 177.00 1wba h SER 25 N -0.54 0.21 0.00 0.41 4.64 -1.92 -3.36 113.55 112.99 1wba h SER 25 Ca -0.04 -0.04 0.00 0.00 -0.47 0.00 0.00 61.79 61.24 1wba h SER 25 Cb 0.44 -0.05 0.00 0.00 -0.31 0.00 0.00 62.40 62.47 1wba h SER 25 CO 0.05 0.37 0.00 -0.90 -0.87 0.00 0.00 176.83 175.48 1wba n ASP 26 N -4.28 0.41 0.00 4.97 5.68 -1.23 -5.03 116.55 117.07 1wba n ASP 26 Ca -0.01 -0.81 0.00 0.00 -0.50 0.00 0.00 54.79 53.47 1wba n ASP 26 Cb 0.27 0.15 0.00 0.00 -1.14 0.00 0.00 41.12 40.39 1wba n ASP 26 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1wba n GLY 27 N 0.15 0.63 3.78 6.12 0.00 0.36 -5.01 105.19 111.23 1wba n GLY 27 Ca 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.65 1wba n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wba s ALA 28 N -2.56 3.17 0.07 4.61 0.00 -1.26 -4.63 121.76 121.17 1wba s ALA 28 Ca 0.00 0.58 0.01 0.00 0.00 0.00 0.00 51.96 52.55 1wba s ALA 28 Cb 0.00 -3.21 0.01 0.00 0.00 0.00 0.00 23.12 19.92 1wba s ALA 28 CO 0.00 0.05 0.09 0.41 0.00 0.00 0.00 175.76 176.31 1wba n GLY 29 N 0.43 2.20 3.79 0.00 0.00 -1.25 -0.10 105.19 110.26 1wba n GLY 29 Ca 0.03 -2.15 -0.39 0.00 0.00 0.00 0.00 46.02 43.51 1wba n GLY 29 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1wba s ILE 30 N 0.32 4.76 0.17 -0.61 -1.09 -1.25 -0.17 121.20 123.32 1wba s ILE 30 Ca 0.07 1.30 0.00 0.00 -2.23 0.00 0.00 60.65 59.79 1wba s ILE 30 Cb -0.01 -3.94 -0.04 0.00 -1.58 0.00 0.00 42.46 36.89 1wba s ILE 30 CO 0.04 0.50 0.05 -0.62 -1.23 0.00 0.00 174.94 173.68 1wba s ASP 31 N -0.76 0.70 -0.12 3.58 -1.08 -0.06 -0.93 116.67 118.00 1wba s ASP 31 Ca 0.31 -1.24 -0.01 0.00 -0.52 0.00 0.00 52.55 51.09 1wba s ASP 31 Cb -0.19 0.23 0.03 0.00 -1.46 0.00 0.00 42.92 41.52 1wba s ASP 31 CO 0.19 -0.69 -0.05 -0.69 0.52 0.00 0.00 175.17 174.45 1wba s VAL 32 N -3.89 0.88 0.21 1.11 1.01 -1.26 -1.26 120.40 117.20 1wba s VAL 32 Ca 0.27 -0.27 -0.01 0.00 0.00 0.00 0.00 61.98 61.98 1wba s VAL 32 Cb 0.07 -0.98 -0.04 0.00 0.00 0.00 0.00 36.38 35.43 1wba s VAL 32 CO 0.05 0.28 0.14 0.68 0.00 0.00 0.00 175.10 176.25 1wba s VAL 33 N 1.76 0.01 -0.01 2.92 -7.23 -0.66 -4.91 120.40 112.27 1wba s VAL 33 Ca 0.04 -2.00 -0.20 0.00 -1.81 0.00 0.00 61.98 58.01 1wba s VAL 33 Cb -0.13 -2.50 -0.05 0.00 0.56 0.00 0.00 36.38 34.25 1wba s VAL 33 CO -0.07 0.00 0.57 0.00 -0.31 0.00 0.00 175.10 175.29 1wba s ALA 34 N -4.13 3.50 0.27 1.32 0.00 -1.26 -1.52 121.76 119.94 1wba s ALA 34 Ca 0.39 -0.00 0.09 0.00 0.00 0.00 0.00 51.96 52.44 1wba s ALA 34 Cb 0.07 -2.71 -0.05 0.00 0.00 0.00 0.00 23.12 20.42 1wba s ALA 34 CO 0.13 0.18 -0.12 0.95 0.00 0.00 0.00 175.76 176.90 1wba s THR 35 N -0.22 1.95 0.00 0.00 -4.23 -1.26 -4.94 115.64 106.94 1wba s THR 35 Ca 0.30 -2.23 0.00 0.00 -1.18 0.00 0.00 61.69 58.59 1wba s THR 35 Cb -0.18 -2.33 0.00 0.00 1.34 0.00 0.00 72.50 71.33 1wba s THR 35 CO 0.17 -0.39 0.00 0.61 -0.54 0.00 0.00 174.62 174.46 1wba n GLY 36 N -0.56 3.94 1.03 3.99 0.00 -1.26 -1.58 105.19 110.75 1wba n GLY 36 Ca -0.06 0.13 0.11 0.00 0.00 0.00 0.00 46.02 46.20 1wba n GLY 36 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1wba n ASN 37 N 7.23 3.05 -4.76 1.61 3.02 -1.26 -4.97 115.26 119.17 1wba n ASN 37 Ca 0.00 -1.95 -0.33 0.00 -0.03 0.00 0.00 54.58 52.27 1wba n ASN 37 Cb 0.00 -0.29 0.06 0.00 -0.61 0.00 0.00 39.78 38.94 1wba n ASN 37 CO 0.00 0.00 0.00 -1.61 -2.62 0.00 0.00 177.26 173.03 1wba s GLU 38 N -1.42 2.60 -0.12 3.52 2.02 -0.62 -4.99 118.70 119.70 1wba s GLU 38 Ca 0.38 1.47 -0.25 0.00 0.02 0.00 0.00 54.97 56.59 1wba s GLU 38 Cb 0.21 -1.92 -0.02 0.00 0.10 0.00 0.00 34.13 32.50 1wba s GLU 38 CO 0.29 -1.42 0.81 1.21 0.02 0.00 0.00 175.26 176.16 1wba s ASN 39 N -2.47 7.01 0.64 -0.19 3.84 -1.26 -4.69 114.94 117.81 1wba s ASN 39 Ca 0.68 1.23 0.40 0.00 0.21 0.00 0.00 52.86 55.39 1wba s ASN 39 Cb -0.22 -2.45 2.19 0.00 -0.55 0.00 0.00 41.25 40.21 1wba s ASN 39 CO 0.43 -0.29 2.31 1.55 -2.79 0.00 0.00 177.10 178.31 1wba h PRO 40 N 7.09 0.00 0.00 0.43 0.13 -1.94 0.06 132.00 137.78 1wba h PRO 40 Ca -0.34 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.79 1wba h PRO 40 Cb 1.16 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.29 1wba h PRO 40 CO 0.80 0.01 -0.23 0.39 -0.23 0.00 0.00 178.00 178.73 1wba n GLU 41 N -3.27 0.24 -3.19 0.86 1.02 -1.26 -4.17 120.64 110.87 1wba n GLU 41 Ca -0.03 0.14 -0.23 0.00 -0.02 0.00 0.00 57.16 57.03 1wba n GLU 41 Cb 0.10 -1.72 -0.05 0.00 -0.02 0.00 0.00 31.44 29.74 1wba n GLU 41 CO 0.00 0.00 0.00 -3.47 1.18 0.00 0.00 177.13 174.84 1wba n ASP 42 N -2.11 1.64 -4.76 1.62 2.03 -0.01 -5.11 116.55 109.85 1wba n ASP 42 Ca 0.05 -3.08 -0.41 0.00 0.52 0.00 0.00 54.79 51.87 1wba n ASP 42 Cb 0.42 -0.63 -0.01 0.00 -0.72 0.00 0.00 41.12 40.18 1wba n ASP 42 CO 0.00 0.00 0.00 -2.16 -1.92 0.00 0.00 177.20 173.12 1wba s PRO 43 N -2.17 4.22 0.00 -0.67 0.04 -1.12 -4.37 135.00 130.92 1wba s PRO 43 Ca 0.40 2.41 0.00 0.00 0.04 0.00 0.00 61.00 63.84 1wba s PRO 43 Cb 0.25 -3.04 0.00 0.00 0.04 0.00 0.00 34.50 31.74 1wba s PRO 43 CO -0.09 -0.43 0.19 1.28 0.04 0.00 0.00 177.00 177.99 1wba n LEU 44 N 1.33 0.38 -4.70 -3.56 4.77 -1.18 -4.80 117.00 109.24 1wba n LEU 44 Ca 0.03 -0.51 -0.37 0.00 -0.03 0.00 0.00 56.01 55.14 1wba n LEU 44 Cb 0.40 0.00 -0.08 0.00 -2.33 0.00 0.00 43.42 41.41 1wba n LEU 44 CO 0.62 0.10 -0.04 -0.44 -1.33 0.00 0.00 177.39 176.30 1wba s SER 45 N -0.24 6.34 -0.23 -1.43 0.01 -0.57 -0.93 113.70 116.65 1wba s SER 45 Ca 0.00 0.40 -0.21 0.00 1.31 0.00 0.00 55.95 57.45 1wba s SER 45 Cb 0.00 -2.17 -0.02 0.00 0.21 0.00 0.00 66.02 64.04 1wba s SER 45 CO 0.00 0.05 0.63 -0.63 0.41 0.00 0.00 173.24 173.71 1wba s ILE 46 N 0.80 5.00 0.23 1.44 1.01 -0.96 -1.66 121.20 127.07 1wba s ILE 46 Ca 0.14 1.16 0.00 0.00 0.00 0.00 0.00 60.65 61.96 1wba s ILE 46 Cb -0.13 -3.94 -0.05 0.00 0.01 0.00 0.00 42.46 38.35 1wba s ILE 46 CO 0.04 0.06 0.11 0.68 0.00 0.00 0.00 174.94 175.83 1wba s VAL 47 N 2.25 0.34 -0.17 2.92 -7.23 -0.39 -3.02 120.40 115.11 1wba s VAL 47 Ca 0.27 -2.00 -0.24 0.00 -1.81 0.00 0.00 61.98 58.21 1wba s VAL 47 Cb -0.16 -2.57 -0.02 0.00 0.56 0.00 0.00 36.38 34.19 1wba s VAL 47 CO 0.09 -0.01 0.77 -0.75 -0.31 0.00 0.00 175.10 174.89 1wba s LYS 48 N -4.08 4.28 0.34 4.82 2.20 -0.19 -0.89 119.74 126.22 1wba s LYS 48 Ca 0.38 0.90 -0.29 0.00 -0.36 0.00 0.00 55.97 56.60 1wba s LYS 48 Cb 0.07 -3.57 -0.11 0.00 -1.51 0.00 0.00 37.83 32.71 1wba s LYS 48 CO 0.13 -0.29 1.52 0.45 -0.36 0.00 0.00 175.35 176.80 1wba s SER 49 N 1.15 6.38 -0.05 1.43 0.15 0.76 -4.26 113.70 119.26 1wba s SER 49 Ca 0.36 2.99 0.10 0.00 0.70 0.00 0.00 55.95 60.09 1wba s SER 49 Cb -0.16 -2.65 0.27 0.00 -1.71 0.00 0.00 66.02 61.77 1wba s SER 49 CO 0.12 -0.87 1.21 0.35 1.20 0.00 0.00 173.24 175.25 1wba n THR 50 N 1.22 1.37 -2.21 6.45 -2.24 -1.26 -4.60 114.28 113.01 1wba n THR 50 Ca 0.04 -1.33 0.04 0.00 -2.27 0.00 0.00 64.05 60.53 1wba n THR 50 Cb 0.39 0.26 0.06 0.00 -2.10 0.00 0.00 70.33 68.93 1wba n THR 50 CO 0.00 0.00 0.00 -2.11 -0.57 0.00 0.00 175.07 172.39 1wba n ARG 51 N -0.18 0.34 -2.20 -0.78 1.85 -1.26 -5.00 116.66 109.43 1wba n ARG 51 Ca 0.11 -2.13 -0.18 0.00 -1.00 0.00 0.00 57.85 54.65 1wba n ARG 51 Cb 0.50 -0.42 -0.02 0.00 -1.05 0.00 0.00 32.46 31.47 1wba n ARG 51 CO 0.00 0.00 0.00 0.09 -0.01 0.00 0.00 177.63 177.71 1wba n ASN 52 N 0.06 -5.30 -4.88 2.89 3.02 -1.26 -5.01 115.26 104.78 1wba n ASN 52 Ca 0.08 0.07 -0.36 0.00 -0.03 0.00 0.00 54.58 54.34 1wba n ASN 52 Cb 0.98 -4.37 -0.06 0.00 -0.61 0.00 0.00 39.78 35.73 1wba n ASN 52 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 1wba s ILE 53 N -2.87 5.35 -0.37 2.41 -1.09 -1.26 -5.01 121.20 118.36 1wba s ILE 53 Ca 0.00 0.23 0.02 0.00 -2.23 0.00 0.00 60.65 58.68 1wba s ILE 53 Cb 0.00 -3.53 0.15 0.00 -1.58 0.00 0.00 42.46 37.51 1wba s ILE 53 CO 0.00 0.47 0.34 0.00 -1.23 0.00 0.00 174.94 174.52 1wba s MET 54 N -1.46 0.63 0.32 2.79 0.23 -1.25 -3.84 119.30 116.72 1wba s MET 54 Ca 0.23 -1.03 -0.28 0.00 -1.03 0.00 0.00 55.69 53.58 1wba s MET 54 Cb -0.13 -0.88 -0.09 0.00 -1.53 0.00 0.00 34.83 32.19 1wba s MET 54 CO 0.12 -1.21 1.12 0.71 -2.03 0.00 0.00 175.02 173.73 1wba s TYR 55 N 1.28 3.43 0.36 3.16 2.02 -0.11 -4.85 117.35 122.64 1wba s TYR 55 Ca 0.18 1.65 -0.17 0.00 -0.37 0.00 0.00 57.07 58.37 1wba s TYR 55 Cb -0.17 -3.30 -0.09 0.00 -0.40 0.00 0.00 41.96 38.00 1wba s TYR 55 CO -0.02 -0.75 0.80 0.00 -1.57 0.00 0.00 175.55 174.01 1wba s ALA 56 N -1.27 3.24 0.03 3.71 0.00 -1.26 -4.49 121.76 121.72 1wba s ALA 56 Ca 0.48 0.14 0.03 0.00 0.00 0.00 0.00 51.96 52.61 1wba s ALA 56 Cb -0.31 -2.88 -0.02 0.00 0.00 0.00 0.00 23.12 19.91 1wba s ALA 56 CO 0.39 0.26 -0.10 0.95 0.00 0.00 0.00 175.76 177.27 1wba s THR 57 N -2.06 0.73 0.07 0.00 -4.23 0.11 -1.20 115.64 109.06 1wba s THR 57 Ca 0.56 -0.84 -0.18 0.00 -1.18 0.00 0.00 61.69 60.05 1wba s THR 57 Cb -0.10 -0.70 -0.07 0.00 1.34 0.00 0.00 72.50 72.98 1wba s THR 57 CO 0.17 -0.12 0.55 -0.44 -0.54 0.00 0.00 174.62 174.24 1wba s SER 58 N -1.06 7.01 -0.21 3.99 0.01 0.58 -0.80 113.70 123.23 1wba s SER 58 Ca -0.03 1.21 0.02 0.00 1.31 0.00 0.00 55.95 58.46 1wba s SER 58 Cb -0.07 -2.34 0.04 0.00 0.21 0.00 0.00 66.02 63.85 1wba s SER 58 CO 0.01 0.26 -0.15 -0.63 0.41 0.00 0.00 173.24 173.14 1wba s ILE 59 N -1.14 2.00 0.10 1.44 1.01 -0.86 -2.08 121.20 121.67 1wba s ILE 59 Ca 0.29 -1.16 0.06 0.00 0.00 0.00 0.00 60.65 59.84 1wba s ILE 59 Cb -0.19 -1.95 -0.03 0.00 0.01 0.00 0.00 42.46 40.30 1wba s ILE 59 CO 0.18 0.29 -0.16 -0.44 0.00 0.00 0.00 174.94 174.82 1wba s SER 60 N 1.26 1.99 0.31 3.58 0.01 -0.68 0.11 113.70 120.29 1wba s SER 60 Ca -0.01 -0.71 -0.29 0.00 1.31 0.00 0.00 55.95 56.26 1wba s SER 60 Cb -0.16 -0.08 -0.10 0.00 0.21 0.00 0.00 66.02 65.89 1wba s SER 60 CO -0.10 -0.07 1.30 -0.94 0.41 0.00 0.00 173.24 173.84 1wba s SER 61 N -2.05 6.81 0.19 2.44 1.04 -1.26 -0.66 113.70 120.20 1wba s SER 61 Ca 0.04 2.64 -0.09 0.00 0.48 0.00 0.00 55.95 59.02 1wba s SER 61 Cb -0.08 -2.64 0.10 0.00 0.10 0.00 0.00 66.02 63.50 1wba s SER 61 CO 0.03 -0.51 1.71 -0.08 0.98 0.00 0.00 173.24 175.36 1wba h GLU 62 N 3.64 1.10 -6.21 4.02 4.81 -1.30 -3.41 114.58 117.22 1wba h GLU 62 Ca -0.48 -0.26 -0.57 0.00 -0.13 0.00 0.00 59.36 57.91 1wba h GLU 62 Cb 1.22 -0.14 -0.05 0.00 0.63 0.00 0.00 28.75 30.41 1wba h GLU 62 CO 0.67 0.97 0.92 0.34 -0.73 0.00 0.00 179.01 181.18 1wba s ASP 63 N -6.41 6.86 0.00 1.04 -1.08 -1.26 -4.92 116.67 110.90 1wba s ASP 63 Ca -0.12 1.49 0.23 0.00 -0.52 0.00 0.00 52.55 53.63 1wba s ASP 63 Cb 0.14 -2.54 0.43 0.00 -1.46 0.00 0.00 42.92 39.49 1wba s ASP 63 CO 0.84 -0.87 1.40 0.29 0.52 0.00 0.00 175.17 177.35 1wba n LYS 64 N 6.84 2.41 -1.85 4.34 5.02 -1.26 -4.92 118.16 128.74 1wba n LYS 64 Ca 0.14 -2.12 -0.42 0.00 -2.02 0.00 0.00 58.31 53.89 1wba n LYS 64 Cb 0.46 -1.50 -0.03 0.00 -0.02 0.00 0.00 35.03 33.94 1wba n LYS 64 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 1wba s THR 65 N -1.61 2.79 0.42 -0.18 2.01 -1.26 -4.81 115.64 113.00 1wba s THR 65 Ca 0.37 0.32 -0.24 0.00 0.31 0.00 0.00 61.69 62.45 1wba s THR 65 Cb 0.22 -3.21 -0.08 0.00 0.01 0.00 0.00 72.50 69.44 1wba s THR 65 CO 0.31 0.00 1.10 -2.84 -0.69 0.00 0.00 174.62 172.50 1wba s PRO 66 N 2.45 4.03 -0.03 4.92 0.02 -1.26 -3.54 135.00 141.58 1wba s PRO 66 Ca 0.76 1.63 -0.26 0.00 0.02 0.00 0.00 61.00 63.15 1wba s PRO 66 Cb -0.43 -2.52 -0.04 0.00 0.02 0.00 0.00 34.50 31.54 1wba s PRO 66 CO 0.33 -0.29 0.81 -1.25 -0.33 0.00 0.00 177.00 176.27 1wba s PRO 67 N -2.53 4.49 0.50 5.54 0.04 -1.26 -5.15 135.00 136.62 1wba s PRO 67 Ca 0.59 1.09 -0.19 0.00 0.04 0.00 0.00 61.00 62.54 1wba s PRO 67 Cb -0.25 -3.44 -0.08 0.00 0.04 0.00 0.00 34.50 30.76 1wba s PRO 67 CO 0.31 0.05 1.00 -0.65 0.04 0.00 0.00 177.00 177.75 1wba s GLN 68 N 0.78 3.90 0.33 4.56 -0.21 -1.23 -4.99 119.66 122.80 1wba s GLN 68 Ca 0.43 1.14 -0.29 0.00 0.02 0.00 0.00 55.36 56.66 1wba s GLN 68 Cb -0.19 -2.12 -0.11 0.00 1.00 0.00 0.00 33.01 31.59 1wba s GLN 68 CO 0.22 -0.32 1.45 -2.14 -2.12 0.00 0.00 175.29 172.38 1wba s PRO 69 N -3.62 4.20 0.20 2.91 0.02 -1.26 -4.91 135.00 132.55 1wba s PRO 69 Ca 0.62 2.44 -0.06 0.00 0.02 0.00 0.00 61.00 64.02 1wba s PRO 69 Cb -0.12 -3.03 0.15 0.00 0.02 0.00 0.00 34.50 31.52 1wba s PRO 69 CO 0.24 -0.44 1.62 0.07 -0.33 0.00 0.00 177.00 178.16 1wba h ARG 70 N 3.75 0.85 -6.26 5.54 -0.00 -1.96 -3.41 114.38 112.89 1wba h ARG 70 Ca -0.49 -0.33 -0.61 0.00 -0.00 0.00 0.00 59.98 58.55 1wba h ARG 70 Cb 1.23 -0.04 -0.15 0.00 -0.00 0.00 0.00 29.97 31.00 1wba h ARG 70 CO 0.69 0.97 -0.77 -0.80 -0.00 0.00 0.00 179.97 180.06 1wba s ASN 71 N -6.73 3.47 -0.06 0.08 -0.87 -1.26 -1.17 114.94 108.41 1wba s ASN 71 Ca -0.10 -0.99 -0.25 0.00 -1.57 0.00 0.00 52.86 49.95 1wba s ASN 71 Cb 0.13 -0.28 -0.03 0.00 -0.02 0.00 0.00 41.25 41.05 1wba s ASN 71 CO 0.84 0.04 0.77 -0.63 -2.57 0.00 0.00 177.10 175.56 1wba s ILE 72 N -2.34 5.00 0.26 0.60 -1.09 -1.05 -4.72 121.20 117.86 1wba s ILE 72 Ca 0.27 1.60 0.09 0.00 -2.23 0.00 0.00 60.65 60.38 1wba s ILE 72 Cb -0.05 -4.11 -0.04 0.00 -1.58 0.00 0.00 42.46 36.67 1wba s ILE 72 CO 0.13 0.22 -0.01 -0.76 -1.23 0.00 0.00 174.94 173.29 1wba s LEU 73 N 0.92 3.20 0.42 2.97 1.43 -1.26 -1.29 118.68 125.06 1wba s LEU 73 Ca 0.41 -0.62 -0.25 0.00 -1.03 0.00 0.00 54.13 52.64 1wba s LEU 73 Cb -0.18 -1.73 -0.08 0.00 0.03 0.00 0.00 46.19 44.22 1wba s LEU 73 CO 0.20 0.01 1.23 -1.61 0.23 0.00 0.00 176.35 176.42 1wba s GLU 74 N -3.59 3.92 0.00 1.70 2.02 0.22 -2.82 118.70 120.16 1wba s GLU 74 Ca 0.31 1.98 0.00 0.00 0.02 0.00 0.00 54.97 57.28 1wba s GLU 74 Cb -0.07 -2.65 0.00 0.00 0.10 0.00 0.00 34.13 31.51 1wba s GLU 74 CO 0.20 -0.47 0.00 0.09 0.02 0.00 0.00 175.26 175.09 1wba n ASN 75 N -0.04 -3.90 -4.74 -0.19 4.13 -0.11 -4.75 115.26 105.66 1wba n ASN 75 Ca 0.05 0.00 -0.40 0.00 1.68 0.00 0.00 54.58 55.91 1wba n ASN 75 Cb 0.45 -2.02 -0.05 0.00 -1.54 0.00 0.00 39.78 36.62 1wba n ASN 75 CO 0.00 0.00 0.00 -0.32 0.28 0.00 0.00 177.26 177.22 1wba s MET 76 N -1.01 4.45 0.13 3.52 1.75 -1.13 -4.93 119.30 122.08 1wba s MET 76 Ca 0.00 0.97 -0.31 0.00 -1.25 0.00 0.00 55.69 55.10 1wba s MET 76 Cb 0.00 -3.38 -0.09 0.00 2.84 0.00 0.00 34.83 34.21 1wba s MET 76 CO 0.00 0.25 1.44 1.03 -0.65 0.00 0.00 175.02 177.09 1wba s ARG 77 N 0.12 4.29 0.20 4.11 0.52 -1.26 -4.44 118.95 122.48 1wba s ARG 77 Ca 0.37 2.16 0.07 0.00 -0.52 0.00 0.00 55.73 57.81 1wba s ARG 77 Cb -0.19 -3.22 -0.05 0.00 0.52 0.00 0.00 34.95 32.01 1wba s ARG 77 CO 0.21 -0.48 -0.12 -0.51 0.02 0.00 0.00 175.30 174.41 1wba s LEU 78 N 1.08 2.53 -0.08 2.53 1.43 0.38 -0.90 118.68 125.65 1wba s LEU 78 Ca 0.66 -1.04 0.05 0.00 -1.03 0.00 0.00 54.13 52.77 1wba s LEU 78 Cb -0.39 -0.59 -0.01 0.00 0.03 0.00 0.00 46.19 45.23 1wba s LEU 78 CO 0.31 -0.23 -0.24 -0.75 0.23 0.00 0.00 176.35 175.66 1wba s LYS 79 N -3.68 2.76 -0.07 1.70 2.20 0.16 -2.21 119.74 120.60 1wba s LYS 79 Ca 0.22 -0.89 0.04 0.00 -0.36 0.00 0.00 55.97 54.98 1wba s LYS 79 Cb 0.01 -2.22 -0.00 0.00 -1.51 0.00 0.00 37.83 34.10 1wba s LYS 79 CO 0.06 0.30 -0.22 0.42 -0.36 0.00 0.00 175.35 175.55 1wba s ILE 80 N 0.05 1.82 0.01 5.43 1.01 -1.26 -1.68 121.20 126.58 1wba s ILE 80 Ca -0.10 -0.91 -0.03 0.00 0.00 0.00 0.00 60.65 59.62 1wba s ILE 80 Cb -0.16 -1.57 -0.01 0.00 0.01 0.00 0.00 42.46 40.73 1wba s ILE 80 CO 0.06 0.51 0.03 0.54 0.00 0.00 0.00 174.94 176.08 1wba s ASN 81 N 0.18 0.16 0.28 3.58 2.20 -0.88 -1.27 114.94 119.18 1wba s ASN 81 Ca -0.11 -0.38 -0.29 0.00 -0.94 0.00 0.00 52.86 51.13 1wba s ASN 81 Cb -0.15 0.14 -0.10 0.00 -2.00 0.00 0.00 41.25 39.14 1wba s ASN 81 CO 0.06 -0.32 1.34 -0.36 -2.94 0.00 0.00 177.10 174.87 1wba s PHE 82 N -1.41 3.11 -0.25 1.54 0.08 0.27 -0.31 117.98 121.00 1wba s PHE 82 Ca -0.15 1.27 0.22 0.00 0.12 0.00 0.00 56.93 58.39 1wba s PHE 82 Cb -0.09 -3.68 -0.22 0.00 -0.57 0.00 0.00 43.02 38.46 1wba s PHE 82 CO -0.00 -2.03 0.70 0.00 -0.10 0.00 0.00 175.22 173.78 1wba n ALA 83 N 1.67 3.07 -2.57 5.36 0.00 -0.34 -0.35 120.51 127.36 1wba n ALA 83 Ca 0.03 -0.47 -0.26 0.00 0.00 0.00 0.00 53.44 52.75 1wba n ALA 83 Cb 0.42 -0.84 -0.10 0.00 0.00 0.00 0.00 19.45 18.92 1wba n ALA 83 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1wba s THR 84 N -3.39 1.50 0.69 0.00 -4.23 -1.26 -4.72 115.64 104.23 1wba s THR 84 Ca -0.03 -2.00 -0.14 0.00 -1.18 0.00 0.00 61.69 58.33 1wba s THR 84 Cb 0.14 -2.77 0.02 0.00 1.34 0.00 0.00 72.50 71.22 1wba s THR 84 CO 0.87 0.00 1.13 -1.81 -0.54 0.00 0.00 174.62 174.27 1wba s ASP 85 N -3.64 4.78 0.00 3.99 1.01 -1.26 -0.48 116.67 121.07 1wba s ASP 85 Ca 0.31 2.07 0.27 0.00 0.71 0.00 0.00 52.55 55.91 1wba s ASP 85 Cb 0.08 -2.56 1.48 0.00 1.01 0.00 0.00 42.92 42.93 1wba s ASP 85 CO 0.15 -1.86 1.97 -0.81 0.21 0.00 0.00 175.17 174.84 1wba n PRO 86 N -2.64 1.18 -2.10 8.23 -0.04 -1.26 -4.80 135.00 133.57 1wba n PRO 86 Ca 0.11 -0.27 -0.22 0.00 -0.04 0.00 0.00 63.50 63.09 1wba n PRO 86 Cb 0.52 -1.44 0.02 0.00 -0.04 0.00 0.00 33.50 32.56 1wba n PRO 86 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18 1wba n HIS 87 N -0.63 2.61 -1.67 0.54 8.25 -0.87 -5.05 115.22 118.40 1wba n HIS 87 Ca 0.20 -2.21 -0.45 0.00 -0.26 0.00 0.00 57.72 54.99 1wba n HIS 87 Cb 0.16 -0.33 -0.04 0.00 1.12 0.00 0.00 29.99 30.90 1wba n HIS 87 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 1wba n LYS 88 N -0.70 2.50 0.00 -0.41 4.81 0.37 -1.12 118.16 123.61 1wba n LYS 88 Ca 0.40 0.92 0.00 0.00 -0.87 0.00 0.00 58.31 58.76 1wba n LYS 88 Cb 0.95 -2.82 0.00 0.00 0.02 0.00 0.00 35.03 33.19 1wba n LYS 88 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1wba n GLY 89 N 4.48 2.00 3.73 3.14 0.00 0.53 -4.99 105.19 114.09 1wba n GLY 89 Ca 0.21 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.82 1wba n GLY 89 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1wba s ASP 90 N -2.40 6.62 0.01 1.61 1.01 -0.28 -4.71 116.67 118.54 1wba s ASP 90 Ca 0.00 2.63 -0.10 0.00 0.71 0.00 0.00 52.55 55.79 1wba s ASP 90 Cb 0.00 -2.61 -0.05 0.00 1.01 0.00 0.00 42.92 41.27 1wba s ASP 90 CO 0.00 -0.76 0.32 -0.69 0.21 0.00 0.00 175.17 174.25 1wba s VAL 91 N 0.61 5.20 0.30 -1.27 1.01 -1.26 -0.57 120.40 124.42 1wba s VAL 91 Ca 0.65 0.42 -0.28 0.00 0.00 0.00 0.00 61.98 62.76 1wba s VAL 91 Cb -0.43 -3.60 -0.09 0.00 0.00 0.00 0.00 36.38 32.26 1wba s VAL 91 CO 0.37 0.43 1.09 0.26 0.00 0.00 0.00 175.10 177.25 1wba s TRP 92 N -1.24 3.51 0.11 5.22 0.52 -0.39 -1.04 118.94 125.64 1wba s TRP 92 Ca 0.27 1.69 -0.07 0.00 0.02 0.00 0.00 56.10 58.01 1wba s TRP 92 Cb -0.14 -3.27 -0.01 0.00 -1.15 0.00 0.00 33.47 28.90 1wba s TRP 92 CO 0.14 -0.59 0.17 -1.54 0.02 0.00 0.00 176.95 175.15 1wba s SER 93 N -0.99 0.17 -0.17 2.95 1.04 -0.61 -4.78 113.70 111.32 1wba s SER 93 Ca 0.47 -0.84 -0.03 0.00 0.48 0.00 0.00 55.95 56.03 1wba s SER 93 Cb -0.30 0.34 -0.02 0.00 0.10 0.00 0.00 66.02 66.14 1wba s SER 93 CO 0.39 -0.76 -0.05 -0.69 0.98 0.00 0.00 173.24 173.11 1wba s VAL 94 N -3.93 3.61 -0.11 5.02 1.01 -1.26 -1.44 120.40 123.30 1wba s VAL 94 Ca 0.11 -0.45 0.02 0.00 0.00 0.00 0.00 61.98 61.67 1wba s VAL 94 Cb 0.05 -2.59 -0.01 0.00 0.00 0.00 0.00 36.38 33.84 1wba s VAL 94 CO -0.06 0.48 -0.18 -0.69 0.00 0.00 0.00 175.10 174.65 1wba s VAL 95 N 0.65 2.63 -1.22 2.92 1.01 -0.46 0.01 120.40 125.94 1wba s VAL 95 Ca -0.03 -0.82 -0.18 0.00 0.00 0.00 0.00 61.98 60.95 1wba s VAL 95 Cb -0.15 -2.06 0.09 0.00 0.00 0.00 0.00 36.38 34.26 1wba s VAL 95 CO 0.02 0.54 1.60 -0.62 0.00 0.00 0.00 175.10 176.65 1wba s ASP 96 N 0.29 6.82 -0.33 3.32 -1.08 -0.02 -2.06 116.67 123.60 1wba s ASP 96 Ca -0.13 -2.37 -0.29 0.00 -0.52 0.00 0.00 52.55 49.24 1wba s ASP 96 Cb -0.16 -2.54 0.01 0.00 -1.46 0.00 0.00 42.92 38.76 1wba s ASP 96 CO 0.07 -1.14 1.30 0.12 0.52 0.00 0.00 175.17 176.04 1wba s PHE 97 N 3.77 2.66 0.01 -5.34 5.36 -0.49 -4.89 117.98 119.06 1wba s PHE 97 Ca 0.49 0.84 -0.30 0.00 -0.96 0.00 0.00 56.93 57.00 1wba s PHE 97 Cb 0.02 -4.00 -0.03 0.00 -0.34 0.00 0.00 43.02 38.66 1wba s PHE 97 CO 0.03 -1.69 0.99 -1.14 -1.46 0.00 0.00 175.22 171.95 1wba s GLN 98 N 4.30 4.56 -0.06 10.12 0.74 -1.26 0.53 119.66 138.59 1wba s GLN 98 Ca 0.56 1.44 0.16 0.00 0.05 0.00 0.00 55.36 57.57 1wba s GLN 98 Cb -0.15 -3.45 0.54 0.00 1.10 0.00 0.00 33.01 31.05 1wba s GLN 98 CO 0.25 -0.04 1.45 -0.35 -0.55 0.00 0.00 175.29 176.05 1wba n PRO 99 N 3.81 3.13 -0.05 1.67 -0.04 -1.26 -4.92 135.00 137.35 1wba n PRO 99 Ca 0.06 -2.55 -0.12 0.00 -0.04 0.00 0.00 63.50 60.84 1wba n PRO 99 Cb 0.51 -1.61 -0.07 0.00 -0.04 0.00 0.00 33.50 32.29 1wba n PRO 99 CO 0.00 0.00 0.00 -0.44 -0.04 0.00 0.00 175.50 175.02 1wba h ASP 100 N 3.09 0.29 -4.49 3.54 3.32 -1.28 -3.50 116.42 117.40 1wba h ASP 100 Ca 0.00 -0.38 0.00 0.00 0.02 0.00 0.00 57.03 56.67 1wba h ASP 100 Cb 1.11 -0.08 0.00 0.00 0.22 0.00 0.00 39.33 40.58 1wba h ASP 100 CO 0.11 0.61 0.00 0.61 -1.72 0.00 0.00 179.24 178.84 1wba n GLY 101 N -0.09 0.49 3.68 2.75 0.00 0.19 -5.00 105.19 107.21 1wba n GLY 101 Ca -0.06 -2.17 -0.42 0.00 0.00 0.00 0.00 46.02 43.37 1wba n GLY 101 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1wba s GLN 102 N -0.68 4.32 0.13 1.61 -0.21 -1.26 -1.40 119.66 122.16 1wba s GLN 102 Ca 0.00 1.78 -0.05 0.00 0.02 0.00 0.00 55.36 57.11 1wba s GLN 102 Cb 0.00 -3.59 -0.02 0.00 1.00 0.00 0.00 33.01 30.40 1wba s GLN 102 CO 0.00 -0.52 0.15 -0.65 -2.12 0.00 0.00 175.29 172.15 1wba s GLN 103 N 2.42 0.98 -0.07 2.91 -0.21 -0.88 -0.97 119.66 123.83 1wba s GLN 103 Ca 0.59 -1.26 -0.25 0.00 0.02 0.00 0.00 55.36 54.46 1wba s GLN 103 Cb -0.27 0.30 -0.03 0.00 1.00 0.00 0.00 33.01 34.01 1wba s GLN 103 CO 0.23 -0.31 0.76 -0.51 -2.12 0.00 0.00 175.29 173.34 1wba s LEU 104 N -2.98 4.30 0.10 2.90 1.43 -0.48 -1.35 118.68 122.59 1wba s LEU 104 Ca 0.18 1.26 0.01 0.00 -1.03 0.00 0.00 54.13 54.54 1wba s LEU 104 Cb 0.06 -3.18 -0.04 0.00 0.03 0.00 0.00 46.19 43.05 1wba s LEU 104 CO -0.01 -0.18 -0.05 -0.54 0.23 0.00 0.00 176.35 175.80 1wba s LYS 105 N 1.04 0.82 0.27 1.70 -0.14 -0.52 -2.27 119.74 120.63 1wba s LYS 105 Ca 0.40 -1.34 -0.30 0.00 -1.36 0.00 0.00 55.97 53.38 1wba s LYS 105 Cb -0.18 -0.10 -0.10 0.00 -1.68 0.00 0.00 37.83 35.77 1wba s LYS 105 CO 0.19 -0.06 1.36 -0.51 -0.76 0.00 0.00 175.35 175.57 1wba s LEU 106 N -3.03 4.41 0.60 3.17 1.43 -0.11 -1.57 118.68 123.59 1wba s LEU 106 Ca 0.13 2.61 -0.17 0.00 -1.03 0.00 0.00 54.13 55.67 1wba s LEU 106 Cb 0.06 -3.63 -0.03 0.00 0.03 0.00 0.00 46.19 42.62 1wba s LEU 106 CO -0.05 -0.60 1.10 0.00 0.23 0.00 0.00 176.35 177.04 1wba s ALA 107 N -0.38 2.61 0.00 4.21 0.00 -0.20 -4.04 121.76 123.95 1wba s ALA 107 Ca 0.55 0.62 0.00 0.00 0.00 0.00 0.00 51.96 53.13 1wba s ALA 107 Cb -0.40 -3.31 0.00 0.00 0.00 0.00 0.00 23.12 19.41 1wba s ALA 107 CO 0.45 -0.98 0.00 0.41 0.00 0.00 0.00 175.76 175.65 1wba n GLY 108 N -0.35 0.51 0.51 0.00 0.00 -1.26 -4.80 105.19 99.81 1wba n GLY 108 Ca 0.10 -0.23 -0.10 0.00 0.00 0.00 0.00 46.02 45.80 1wba n GLY 108 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1wba n ARG 109 N -2.92 0.22 -3.58 1.61 5.12 -1.26 -5.01 116.66 110.84 1wba n ARG 109 Ca 0.00 0.08 -0.36 0.00 -1.93 0.00 0.00 57.85 55.64 1wba n ARG 109 Cb 0.00 -0.95 -0.06 0.00 -1.16 0.00 0.00 32.46 30.29 1wba n ARG 109 CO 0.00 0.00 0.00 0.71 -1.93 0.00 0.00 177.63 176.41 1wba s TYR 110 N -2.19 3.65 0.13 -1.55 2.02 -1.26 -5.00 117.35 113.15 1wba s TYR 110 Ca -0.14 0.85 0.11 0.00 -0.37 0.00 0.00 57.07 57.53 1wba s TYR 110 Cb 0.05 -2.19 0.17 0.00 -0.40 0.00 0.00 41.96 39.58 1wba s TYR 110 CO 0.19 0.61 1.49 -1.00 -1.57 0.00 0.00 175.55 175.26 1wba h PRO 111 N 4.32 0.00 -2.19 -1.71 0.13 -2.01 -3.37 132.00 127.18 1wba h PRO 111 Ca -0.51 0.00 -0.38 0.00 -0.87 0.00 0.00 66.00 64.24 1wba h PRO 111 Cb 1.21 0.00 -0.09 0.00 0.13 0.00 0.00 31.00 32.25 1wba h PRO 111 CO 0.63 0.69 0.64 0.27 -0.23 0.00 0.00 178.00 180.01 1wba n ASN 112 N -3.50 6.28 -4.81 1.44 6.94 -1.26 -4.95 115.26 115.40 1wba n ASN 112 Ca -0.00 -2.73 -0.36 0.00 -0.02 0.00 0.00 54.58 51.47 1wba n ASN 112 Cb 0.73 -1.39 -0.06 0.00 -2.36 0.00 0.00 39.78 36.70 1wba n ASN 112 CO 0.00 0.00 0.00 -1.10 -1.03 0.00 0.00 177.26 175.13 1wba s GLN 113 N 0.33 4.32 -0.22 -3.83 -0.21 -1.26 -0.84 119.66 117.95 1wba s GLN 113 Ca 0.64 0.98 -0.14 0.00 0.02 0.00 0.00 55.36 56.87 1wba s GLN 113 Cb 0.31 -2.82 -0.04 0.00 1.00 0.00 0.00 33.01 31.45 1wba s GLN 113 CO -0.07 0.34 0.30 0.08 -2.12 0.00 0.00 175.29 173.82 1wba s VAL 114 N -1.59 5.27 0.14 1.09 1.01 0.10 -4.90 120.40 121.53 1wba s VAL 114 Ca 0.46 0.48 -0.30 0.00 0.00 0.00 0.00 61.98 62.61 1wba s VAL 114 Cb -0.17 -3.63 -0.07 0.00 0.00 0.00 0.00 36.38 32.51 1wba s VAL 114 CO 0.21 0.29 1.18 -0.54 0.00 0.00 0.00 175.10 176.24 1wba s LYS 115 N 1.23 4.49 0.00 2.72 -0.14 -1.26 -4.52 119.74 122.26 1wba s LYS 115 Ca 0.14 1.82 0.00 0.00 -1.36 0.00 0.00 55.97 56.56 1wba s LYS 115 Cb -0.14 -3.28 0.00 0.00 -1.68 0.00 0.00 37.83 32.73 1wba s LYS 115 CO 0.06 -0.11 0.00 0.41 -0.76 0.00 0.00 175.35 174.95 1wba n GLY 116 N 2.49 -1.62 3.17 -3.33 0.00 -1.26 -1.46 105.19 103.18 1wba n GLY 116 Ca 0.05 -1.12 -0.11 0.00 0.00 0.00 0.00 46.02 44.85 1wba n GLY 116 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wba s ALA 117 N -1.30 0.97 0.12 4.61 0.00 -0.73 -4.94 121.76 120.49 1wba s ALA 117 Ca 0.00 -1.51 -0.01 0.00 0.00 0.00 0.00 51.96 50.44 1wba s ALA 117 Cb 0.00 0.85 -0.05 0.00 0.00 0.00 0.00 23.12 23.92 1wba s ALA 117 CO 0.00 -0.47 0.30 -0.06 0.00 0.00 0.00 175.76 175.53 1wba s PHE 118 N -3.99 3.50 0.17 0.00 0.08 -0.94 -0.30 117.98 116.50 1wba s PHE 118 Ca 0.25 0.35 0.01 0.00 0.12 0.00 0.00 56.93 57.66 1wba s PHE 118 Cb 0.07 -1.85 -0.04 0.00 -0.57 0.00 0.00 43.02 40.63 1wba s PHE 118 CO 0.03 0.50 0.04 0.95 -0.10 0.00 0.00 175.22 176.63 1wba s THR 119 N -1.64 0.45 -0.02 0.64 -4.23 -0.59 -0.47 115.64 109.79 1wba s THR 119 Ca 0.38 -1.96 0.06 0.00 -1.18 0.00 0.00 61.69 58.98 1wba s THR 119 Cb -0.12 -2.18 -0.01 0.00 1.34 0.00 0.00 72.50 71.52 1wba s THR 119 CO 0.27 -0.39 -0.19 -0.63 -0.54 0.00 0.00 174.62 173.14 1wba s ILE 120 N -3.81 1.52 0.06 2.99 1.01 -1.26 -1.18 121.20 120.52 1wba s ILE 120 Ca 0.26 -0.82 -0.00 0.00 0.00 0.00 0.00 60.65 60.09 1wba s ILE 120 Cb 0.07 -1.27 -0.04 0.00 0.01 0.00 0.00 42.46 41.23 1wba s ILE 120 CO 0.05 0.43 -0.04 -1.10 0.00 0.00 0.00 174.94 174.28 1wba s GLN 121 N -0.42 0.63 0.27 2.79 -0.21 -0.93 -0.93 119.66 120.86 1wba s GLN 121 Ca 0.07 -1.18 -0.30 0.00 0.02 0.00 0.00 55.36 53.96 1wba s GLN 121 Cb -0.08 0.11 -0.13 0.00 1.00 0.00 0.00 33.01 33.91 1wba s GLN 121 CO -0.01 -0.08 1.40 1.63 -2.12 0.00 0.00 175.29 176.11 1wba n LYS 122 N 0.23 2.13 -0.04 2.91 5.02 -1.26 -0.88 118.16 126.27 1wba n LYS 122 Ca -0.15 0.76 -0.02 0.00 -2.02 0.00 0.00 58.31 56.88 1wba n LYS 122 Cb 0.60 -2.41 -0.14 0.00 -0.02 0.00 0.00 35.03 33.06 1wba n LYS 122 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1wba n GLY 123 N 1.85 -1.06 3.00 0.72 0.00 -0.00 -4.48 105.19 105.22 1wba n GLY 123 Ca 0.10 -0.31 -0.08 0.00 0.00 0.00 0.00 46.02 45.73 1wba n GLY 123 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1wba n SER 124 N -2.68 -1.77 0.22 1.61 3.41 -1.26 -4.86 113.62 108.29 1wba n SER 124 Ca -0.18 -2.32 0.11 0.00 -0.26 0.00 0.00 58.87 56.22 1wba n SER 124 Cb 0.92 2.98 0.41 0.00 -0.26 0.00 0.00 64.21 68.26 1wba n SER 124 CO 0.00 0.00 0.00 0.78 -0.16 0.00 0.00 175.04 175.66 1wba h ASN 125 N 1.60 0.00 -2.85 4.04 2.35 -1.96 -3.43 115.58 115.32 1wba h ASN 125 Ca -0.27 0.00 -0.53 0.00 -0.55 0.00 0.00 56.30 54.95 1wba h ASN 125 Cb 0.99 0.00 0.03 0.00 0.05 0.00 0.00 38.32 39.39 1wba h ASN 125 CO 0.34 0.18 0.86 -0.89 -1.65 0.00 0.00 177.43 176.26 1wba s THR 126 N -3.51 3.07 0.55 2.81 2.01 -1.26 -4.95 115.64 114.37 1wba s THR 126 Ca 0.02 0.69 -0.21 0.00 0.31 0.00 0.00 61.69 62.49 1wba s THR 126 Cb 0.09 -3.44 -0.05 0.00 0.01 0.00 0.00 72.50 69.11 1wba s THR 126 CO 0.63 0.03 1.31 -2.65 -0.69 0.00 0.00 174.62 173.26 1wba n PRO 127 N 4.54 1.59 -1.61 4.92 -0.02 -1.26 -2.95 135.00 140.20 1wba n PRO 127 Ca 0.14 0.59 -0.17 0.00 -2.02 0.00 0.00 63.50 62.03 1wba n PRO 127 Cb 0.41 -2.52 -0.06 0.00 -0.02 0.00 0.00 33.50 31.31 1wba n PRO 127 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 1wba n ARG 128 N -1.00 -1.20 -4.47 -0.52 1.74 -1.26 -5.00 116.66 104.95 1wba n ARG 128 Ca 0.11 1.05 -0.34 0.00 -0.77 0.00 0.00 57.85 57.90 1wba n ARG 128 Cb 0.45 -5.30 -0.11 0.00 -1.02 0.00 0.00 32.46 26.48 1wba n ARG 128 CO 0.00 0.00 0.00 0.95 -1.52 0.00 0.00 177.63 177.06 1wba s THR 129 N -2.66 3.98 0.26 0.55 -4.23 -1.15 -4.58 115.64 107.81 1wba s THR 129 Ca 0.00 -0.36 0.01 0.00 -1.18 0.00 0.00 61.69 60.16 1wba s THR 129 Cb 0.00 -2.68 -0.04 0.00 1.34 0.00 0.00 72.50 71.12 1wba s THR 129 CO 0.00 0.57 0.13 -0.31 -0.54 0.00 0.00 174.62 174.48 1wba s TYR 130 N -0.55 1.46 0.09 3.99 2.02 0.11 -0.82 117.35 123.65 1wba s TYR 130 Ca 0.09 -1.31 0.03 0.00 -0.37 0.00 0.00 57.07 55.50 1wba s TYR 130 Cb -0.12 -0.78 -0.04 0.00 -0.40 0.00 0.00 41.96 40.62 1wba s TYR 130 CO 0.02 -0.50 -0.09 -1.59 -1.57 0.00 0.00 175.55 171.83 1wba s LYS 131 N -3.99 0.81 -0.07 -0.62 -2.85 -0.06 -0.20 119.74 112.77 1wba s LYS 131 Ca 0.38 -1.17 -0.01 0.00 -1.00 0.00 0.00 55.97 54.17 1wba s LYS 131 Cb 0.07 -0.39 -0.03 0.00 -2.06 0.00 0.00 37.83 35.41 1wba s LYS 131 CO 0.15 0.04 -0.02 -0.51 0.10 0.00 0.00 175.35 175.11 1wba s LEU 132 N -2.55 3.45 0.19 2.77 1.43 -1.26 -2.18 118.68 120.53 1wba s LEU 132 Ca 0.06 0.08 0.08 0.00 -1.03 0.00 0.00 54.13 53.31 1wba s LEU 132 Cb -0.01 -1.80 -0.05 0.00 0.03 0.00 0.00 46.19 44.36 1wba s LEU 132 CO -0.01 0.36 -0.15 -0.76 0.23 0.00 0.00 176.35 176.02 1wba s LEU 133 N -0.95 2.54 -0.12 1.79 1.02 -0.32 -2.42 118.68 120.23 1wba s LEU 133 Ca 0.14 -1.00 0.03 0.00 0.02 0.00 0.00 54.13 53.32 1wba s LEU 133 Cb -0.11 -0.66 0.01 0.00 0.02 0.00 0.00 46.19 45.44 1wba s LEU 133 CO 0.03 -0.17 -0.22 0.12 0.02 0.00 0.00 176.35 176.13 1wba s PHE 134 N -2.88 2.52 -0.41 0.29 5.36 0.09 -1.54 117.98 121.42 1wba s PHE 134 Ca 0.21 -1.15 0.01 0.00 -0.96 0.00 0.00 56.93 55.05 1wba s PHE 134 Cb -0.01 -1.71 0.11 0.00 -0.34 0.00 0.00 43.02 41.07 1wba s PHE 134 CO 0.06 -0.50 0.16 0.00 -1.46 0.00 0.00 175.22 173.48 1wba s PRO 136 N 0.73 2.53 0.10 0.00 0.04 -1.26 -1.78 135.00 135.36 1wba s PRO 136 Ca 0.11 1.44 -0.31 0.00 0.04 0.00 0.00 61.00 62.28 1wba s PRO 136 Cb -0.21 -1.91 -0.09 0.00 0.04 0.00 0.00 34.50 32.33 1wba s PRO 136 CO -0.05 -1.47 1.56 0.08 0.04 0.00 0.00 177.00 177.16 1wba s VAL 137 N -2.36 2.98 -1.08 -0.36 1.01 -0.54 -2.79 120.40 117.26 1wba s VAL 137 Ca 0.68 0.59 -0.00 0.00 0.00 0.00 0.00 61.98 63.24 1wba s VAL 137 Cb -0.22 -3.38 0.00 0.00 0.00 0.00 0.00 36.38 32.78 1wba s VAL 137 CO 0.45 0.02 0.05 0.61 0.00 0.00 0.00 175.10 176.23 1wba n GLY 138 N 3.80 -0.15 3.28 4.51 0.00 -1.26 -5.02 105.19 110.35 1wba n GLY 138 Ca 0.14 -0.33 -0.12 0.00 0.00 0.00 0.00 46.02 45.71 1wba n GLY 138 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1wba s SER 139 N -2.47 -0.18 0.79 1.61 0.15 -1.12 -5.15 113.70 107.33 1wba s SER 139 Ca 0.02 -0.13 -0.12 0.00 0.70 0.00 0.00 55.95 56.42 1wba s SER 139 Cb -0.01 0.39 0.07 0.00 -1.71 0.00 0.00 66.02 64.76 1wba s SER 139 CO 0.03 -0.64 1.14 -2.84 1.20 0.00 0.00 173.24 172.13 1wba s PRO 140 N -2.60 1.90 0.48 5.44 0.02 -1.26 -4.38 135.00 134.59 1wba s PRO 140 Ca -0.05 1.49 -0.20 0.00 0.02 0.00 0.00 61.00 62.27 1wba s PRO 140 Cb -0.01 -1.83 -0.09 0.00 0.02 0.00 0.00 34.50 32.59 1wba s PRO 140 CO -0.03 -1.96 1.00 0.00 -0.33 0.00 0.00 177.00 175.67 1wba s LYS 142 N -3.42 1.46 0.52 0.00 1.02 0.32 -4.86 119.74 114.78 1wba s LYS 142 Ca 0.64 -1.49 -0.15 0.00 0.02 0.00 0.00 55.97 54.98 1wba s LYS 142 Cb -0.12 -1.75 -0.07 0.00 -0.52 0.00 0.00 37.83 35.36 1wba s LYS 142 CO 0.20 0.38 0.97 -0.80 -0.92 0.00 0.00 175.35 175.19 1wba s ASN 143 N -2.63 6.56 -0.23 2.83 0.01 -0.39 -0.73 114.94 120.37 1wba s ASN 143 Ca 0.19 1.52 -0.05 0.00 -0.71 0.00 0.00 52.86 53.81 1wba s ASN 143 Cb -0.08 -2.49 -0.01 0.00 0.41 0.00 0.00 41.25 39.08 1wba s ASN 143 CO 0.09 -0.61 -0.01 -0.63 -1.51 0.00 0.00 177.10 174.43 1wba s ILE 144 N -2.68 3.64 0.00 0.60 1.01 -1.01 -1.51 121.20 121.24 1wba s ILE 144 Ca 0.58 -0.42 0.00 0.00 0.00 0.00 0.00 60.65 60.81 1wba s ILE 144 Cb -0.10 -2.68 0.00 0.00 0.01 0.00 0.00 42.46 39.69 1wba s ILE 144 CO 0.34 0.39 0.00 0.61 0.00 0.00 0.00 174.94 176.28 1wba n GLY 145 N 4.83 4.32 3.61 6.18 0.00 -0.01 -1.69 105.19 122.44 1wba n GLY 145 Ca -0.17 -1.87 -0.32 0.00 0.00 0.00 0.00 46.02 43.66 1wba n GLY 145 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1wba s ILE 146 N -1.44 3.70 -0.07 -0.61 -1.09 -1.26 -0.53 121.20 119.91 1wba s ILE 146 Ca 0.00 -0.81 -0.03 0.00 -2.23 0.00 0.00 60.65 57.58 1wba s ILE 146 Cb 0.00 -2.64 0.04 0.00 -1.58 0.00 0.00 42.46 38.29 1wba s ILE 146 CO 0.00 0.35 0.14 -0.55 -1.23 0.00 0.00 174.94 173.65 1wba s SER 147 N -1.56 0.63 -0.11 3.58 0.15 -0.30 -4.88 113.70 111.22 1wba s SER 147 Ca 0.18 0.28 -0.25 0.00 0.70 0.00 0.00 55.95 56.86 1wba s SER 147 Cb -0.11 0.19 -0.03 0.00 -1.71 0.00 0.00 66.02 64.36 1wba s SER 147 CO 0.09 -0.22 0.81 -0.89 1.20 0.00 0.00 173.24 174.22 1wba s THR 148 N 2.03 4.94 0.77 6.45 2.01 -1.26 -1.23 115.64 129.35 1wba s THR 148 Ca 0.01 1.63 -0.07 0.00 0.31 0.00 0.00 61.69 63.56 1wba s THR 148 Cb -0.12 -4.13 0.11 0.00 0.01 0.00 0.00 72.50 68.37 1wba s THR 148 CO -0.05 0.13 1.08 1.51 -0.69 0.00 0.00 174.62 176.60 1wba s ASP 149 N 1.00 4.31 0.58 3.53 1.47 -0.38 -4.92 116.67 122.27 1wba s ASP 149 Ca 0.40 0.21 0.28 0.00 1.18 0.00 0.00 52.55 54.62 1wba s ASP 149 Cb -0.18 -0.66 1.59 0.00 -0.34 0.00 0.00 42.92 43.34 1wba s ASP 149 CO 0.17 -1.92 2.05 -0.65 0.68 0.00 0.00 175.17 175.50 1wba h PRO 150 N -0.82 0.00 -0.01 2.11 0.11 -1.97 0.02 132.00 131.44 1wba h PRO 150 Ca -0.42 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.69 1wba h PRO 150 Cb 1.28 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.39 1wba h PRO 150 CO 0.50 0.00 -0.09 0.39 -0.21 0.00 0.00 178.00 178.59 1wba n GLU 151 N -3.85 1.32 -0.42 1.05 4.71 -1.26 -4.94 120.64 117.25 1wba n GLU 151 Ca 0.03 -0.74 0.00 0.00 -0.01 0.00 0.00 57.16 56.44 1wba n GLU 151 Cb 0.41 -1.48 0.00 0.00 -1.01 0.00 0.00 31.44 29.35 1wba n GLU 151 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 1wba n GLY 152 N 1.23 0.78 3.78 0.62 0.00 -0.01 -5.06 105.19 106.53 1wba n GLY 152 Ca 0.17 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.80 1wba n GLY 152 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1wba s LYS 153 N -0.58 4.59 -1.07 1.61 -0.14 -1.26 -4.79 119.74 118.10 1wba s LYS 153 Ca 0.00 1.20 -0.13 0.00 -1.36 0.00 0.00 55.97 55.68 1wba s LYS 153 Cb 0.00 -3.19 0.21 0.00 -1.68 0.00 0.00 37.83 33.16 1wba s LYS 153 CO 0.00 0.53 1.18 0.15 -0.76 0.00 0.00 175.35 176.45 1wba s LYS 154 N -1.30 3.97 0.41 1.68 1.02 -1.26 -1.25 119.74 123.01 1wba s LYS 154 Ca 0.38 -2.63 -0.25 0.00 0.02 0.00 0.00 55.97 53.50 1wba s LYS 154 Cb -0.23 -4.78 -0.08 0.00 -0.52 0.00 0.00 37.83 32.22 1wba s LYS 154 CO 0.27 -1.53 1.21 1.03 -0.92 0.00 0.00 175.35 175.41 1wba s ARG 155 N 0.66 3.96 -0.39 1.68 0.52 -0.36 -1.02 118.95 124.00 1wba s ARG 155 Ca 0.34 1.93 -0.20 0.00 -0.52 0.00 0.00 55.73 57.27 1wba s ARG 155 Cb -0.06 -2.65 0.01 0.00 0.52 0.00 0.00 34.95 32.76 1wba s ARG 155 CO -0.05 -0.43 0.64 -0.51 0.02 0.00 0.00 175.30 174.97 1wba s LEU 156 N -2.57 4.35 0.20 2.53 1.43 -1.17 -1.15 118.68 122.31 1wba s LEU 156 Ca 0.58 -0.05 0.08 0.00 -1.03 0.00 0.00 54.13 53.72 1wba s LEU 156 Cb -0.33 -2.76 -0.04 0.00 0.03 0.00 0.00 46.19 43.09 1wba s LEU 156 CO 0.41 -0.67 0.00 0.68 0.23 0.00 0.00 176.35 177.01 1wba s VAL 157 N 2.75 3.64 -0.19 -1.59 -7.23 0.31 -1.38 120.40 116.71 1wba s VAL 157 Ca 0.24 -1.58 -0.00 0.00 -1.81 0.00 0.00 61.98 58.82 1wba s VAL 157 Cb -0.14 -2.87 0.01 0.00 0.56 0.00 0.00 36.38 33.94 1wba s VAL 157 CO 0.17 -0.20 -0.16 -0.69 -0.31 0.00 0.00 175.10 173.91 1wba s VAL 158 N -1.92 2.38 0.04 1.32 1.01 -0.15 -0.83 120.40 122.27 1wba s VAL 158 Ca 0.29 -0.83 -0.27 0.00 0.00 0.00 0.00 61.98 61.17 1wba s VAL 158 Cb -0.08 -2.03 0.09 0.00 0.00 0.00 0.00 36.38 34.36 1wba s VAL 158 CO 0.19 0.51 0.76 -0.94 0.00 0.00 0.00 175.10 175.62 1wba s SER 159 N 1.33 -0.47 0.43 3.32 1.04 -0.57 -4.44 113.70 114.34 1wba s SER 159 Ca 0.05 0.10 0.11 0.00 0.48 0.00 0.00 55.95 56.69 1wba s SER 159 Cb -0.13 0.48 0.95 0.00 0.10 0.00 0.00 66.02 67.41 1wba s SER 159 CO -0.10 -0.74 2.03 1.88 0.98 0.00 0.00 173.24 177.28 1wba h TYR 160 N 2.13 0.25 -0.06 5.02 0.05 -1.89 -0.99 116.97 121.49 1wba h TYR 160 Ca -0.27 -0.01 0.00 0.00 0.05 0.00 0.00 58.73 58.50 1wba h TYR 160 Cb 1.25 -0.08 0.00 0.00 1.01 0.00 0.00 36.73 38.91 1wba h TYR 160 CO 0.26 0.25 0.00 1.04 -1.05 0.00 0.00 178.16 178.66 1wba n GLN 161 N -4.41 2.09 -2.22 4.88 1.13 -1.26 -4.65 117.38 112.94 1wba n GLN 161 Ca -0.00 -1.59 -0.41 0.00 -1.94 0.00 0.00 57.00 53.05 1wba n GLN 161 Cb 0.15 -1.47 -0.03 0.00 0.11 0.00 0.00 30.24 29.01 1wba n GLN 161 CO 0.00 0.00 0.00 -1.12 -1.44 0.00 0.00 177.06 174.50 1wba s SER 162 N -1.94 6.91 -0.20 1.08 0.01 -1.13 -4.94 113.70 113.49 1wba s SER 162 Ca 0.32 2.49 -0.29 0.00 1.31 0.00 0.00 55.95 59.78 1wba s SER 162 Cb 0.20 -2.63 -0.01 0.00 0.21 0.00 0.00 66.02 63.80 1wba s SER 162 CO 0.31 -0.47 1.29 -0.62 0.41 0.00 0.00 173.24 174.17 1wba s ASP 163 N -0.18 6.85 0.27 2.44 2.15 -1.26 -4.79 116.67 122.15 1wba s ASP 163 Ca 0.52 1.58 -0.30 0.00 0.43 0.00 0.00 52.55 54.78 1wba s ASP 163 Cb -0.37 -2.54 -0.13 0.00 -0.30 0.00 0.00 42.92 39.58 1wba s ASP 163 CO 0.44 -0.86 1.34 -2.65 -0.17 0.00 0.00 175.17 173.28 1wba n PRO 164 N 6.83 1.98 -2.74 4.34 -0.02 -1.26 -4.25 135.00 139.87 1wba n PRO 164 Ca 0.14 0.70 -0.42 0.00 -2.02 0.00 0.00 63.50 61.90 1wba n PRO 164 Cb 0.45 -2.31 -0.03 0.00 -0.02 0.00 0.00 33.50 31.59 1wba n PRO 164 CO 0.00 0.00 0.00 -1.17 1.98 0.00 0.00 175.50 176.31 1wba s LEU 165 N -0.15 4.18 -0.13 2.45 0.20 -0.68 -4.95 118.68 119.60 1wba s LEU 165 Ca 0.64 1.38 -0.16 0.00 0.69 0.00 0.00 54.13 56.68 1wba s LEU 165 Cb -0.64 -3.45 -0.04 0.00 -0.43 0.00 0.00 46.19 41.63 1wba s LEU 165 CO 0.54 -0.49 0.40 -0.69 -0.29 0.00 0.00 176.35 175.81 1wba s VAL 166 N 2.37 5.23 0.32 1.68 1.01 -1.26 -4.29 120.40 125.46 1wba s VAL 166 Ca 0.44 0.78 0.03 0.00 0.00 0.00 0.00 61.98 63.22 1wba s VAL 166 Cb -0.17 -3.73 -0.05 0.00 0.00 0.00 0.00 36.38 32.43 1wba s VAL 166 CO 0.13 0.36 0.11 0.68 0.00 0.00 0.00 175.10 176.38 1wba s VAL 167 N 0.48 0.69 0.07 2.92 -7.23 0.73 -1.02 120.40 117.03 1wba s VAL 167 Ca 0.22 -2.00 0.05 0.00 -1.81 0.00 0.00 61.98 58.44 1wba s VAL 167 Cb -0.14 -2.60 -0.03 0.00 0.56 0.00 0.00 36.38 34.17 1wba s VAL 167 CO 0.08 0.00 -0.14 -0.54 -0.31 0.00 0.00 175.10 174.19 1wba s LYS 168 N -3.88 0.82 -0.25 4.82 1.02 0.03 -0.71 119.74 121.58 1wba s LYS 168 Ca 0.34 -0.93 -0.07 0.00 0.02 0.00 0.00 55.97 55.33 1wba s LYS 168 Cb 0.06 -0.82 -0.02 0.00 -0.52 0.00 0.00 37.83 36.54 1wba s LYS 168 CO 0.15 0.18 0.05 -0.06 -0.92 0.00 0.00 175.35 174.76 1wba s PHE 169 N -1.24 3.07 -0.24 3.18 0.08 -1.26 -1.31 117.98 120.26 1wba s PHE 169 Ca -0.02 -0.62 -0.10 0.00 0.12 0.00 0.00 56.93 56.31 1wba s PHE 169 Cb -0.10 -2.22 -0.05 0.00 -0.57 0.00 0.00 43.02 40.09 1wba s PHE 169 CO 0.02 -0.44 0.15 -1.01 -0.10 0.00 0.00 175.22 173.85 1wba s HIS 170 N 1.57 3.29 0.22 0.36 3.76 -0.16 0.01 115.29 124.33 1wba s HIS 170 Ca 0.06 0.16 -0.31 0.00 -0.15 0.00 0.00 55.06 54.81 1wba s HIS 170 Cb -0.15 -2.26 -0.11 0.00 1.11 0.00 0.00 32.58 31.16 1wba s HIS 170 CO 0.02 0.02 1.67 0.50 -0.85 0.00 0.00 174.74 176.10 1wba s ARG 171 N 1.11 4.14 0.00 1.40 6.06 -1.26 -0.39 118.95 130.00 1wba s ARG 171 Ca 0.07 2.56 0.00 0.00 -2.50 0.00 0.00 55.73 55.86 1wba s ARG 171 Cb -0.14 -3.08 0.00 0.00 0.06 0.00 0.00 34.95 31.80 1wba s ARG 171 CO 0.05 -0.70 0.29 1.58 -2.50 0.00 0.00 175.30 174.01