#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1mwa s GLN 2 N 0.00 2.73 0.03 6.28 -0.21 -1.26 -4.54 119.66 122.69 1mwa s GLN 2 Ca 0.00 -0.68 0.09 0.00 0.02 0.00 0.00 55.36 54.79 1mwa s GLN 2 Cb 0.00 -2.64 -0.03 0.00 1.00 0.00 0.00 33.01 31.34 1mwa s GLN 2 CO 0.00 0.60 -0.25 0.15 -2.12 0.00 0.00 175.29 173.67 1mwa s LYS 3 N -1.85 1.91 0.10 2.91 1.02 0.04 -4.93 119.74 118.94 1mwa s LYS 3 Ca 0.22 -1.05 -0.30 0.00 0.02 0.00 0.00 55.97 54.86 1mwa s LYS 3 Cb -0.12 -2.03 -0.06 0.00 -0.52 0.00 0.00 37.83 35.10 1mwa s LYS 3 CO 0.14 0.53 1.16 0.99 -0.92 0.00 0.00 175.35 177.24 1mwa s THR 4 N -0.78 4.00 0.36 2.17 2.01 -1.25 -3.57 115.64 118.57 1mwa s THR 4 Ca 0.12 1.52 -0.26 0.00 0.31 0.00 0.00 61.69 63.38 1mwa s THR 4 Cb -0.10 -3.98 -0.09 0.00 0.01 0.00 0.00 72.50 68.34 1mwa s THR 4 CO 0.02 0.17 1.10 -2.16 -0.69 0.00 0.00 174.62 173.05 1mwa s PRO 5 N 0.55 4.30 -0.10 4.92 0.04 -1.26 -4.35 135.00 139.10 1mwa s PRO 5 Ca 0.55 1.69 -0.04 0.00 0.04 0.00 0.00 61.00 63.24 1mwa s PRO 5 Cb -0.29 -2.80 -0.04 0.00 0.04 0.00 0.00 34.50 31.42 1mwa s PRO 5 CO 0.31 -0.06 0.08 -0.65 0.04 0.00 0.00 177.00 176.72 1mwa s GLN 6 N -2.09 3.23 0.06 4.56 -1.52 -0.36 -4.91 119.66 118.63 1mwa s GLN 6 Ca 0.53 -0.27 0.07 0.00 -1.95 0.00 0.00 55.36 53.74 1mwa s GLN 6 Cb -0.28 -3.01 -0.03 0.00 -0.22 0.00 0.00 33.01 29.48 1mwa s GLN 6 CO 0.35 0.74 -0.19 0.42 -0.25 0.00 0.00 175.29 176.36 1mwa s ILE 7 N -0.98 1.50 -0.04 1.08 1.01 -1.26 -1.03 121.20 121.48 1mwa s ILE 7 Ca 0.15 -1.26 -0.01 0.00 0.00 0.00 0.00 60.65 59.52 1mwa s ILE 7 Cb -0.12 -1.34 0.03 0.00 0.01 0.00 0.00 42.46 41.04 1mwa s ILE 7 CO 0.04 0.05 0.08 -1.10 0.00 0.00 0.00 174.94 174.00 1mwa s GLN 8 N -1.42 -0.02 -0.17 2.79 -0.21 -0.42 -5.00 119.66 115.20 1mwa s GLN 8 Ca 0.05 0.32 -0.02 0.00 0.02 0.00 0.00 55.36 55.72 1mwa s GLN 8 Cb -0.09 -0.30 -0.01 0.00 1.00 0.00 0.00 33.01 33.60 1mwa s GLN 8 CO 0.02 -0.22 -0.07 0.08 -2.12 0.00 0.00 175.29 172.97 1mwa s VAL 9 N 1.51 3.36 0.26 1.09 1.01 -1.26 -1.30 120.40 125.06 1mwa s VAL 9 Ca -0.04 -0.53 -0.20 0.00 0.00 0.00 0.00 61.98 61.21 1mwa s VAL 9 Cb -0.12 -2.47 0.06 0.00 0.00 0.00 0.00 36.38 33.84 1mwa s VAL 9 CO -0.04 0.48 0.89 -0.72 0.00 0.00 0.00 175.10 175.71 1mwa s TYR 10 N 0.82 0.01 0.23 5.22 -0.85 -0.75 -4.50 117.35 117.53 1mwa s TYR 10 Ca -0.02 -0.49 0.10 0.00 -0.52 0.00 0.00 57.07 56.14 1mwa s TYR 10 Cb -0.15 0.74 -0.04 0.00 0.38 0.00 0.00 41.96 42.88 1mwa s TYR 10 CO 0.01 -1.17 -0.10 -1.54 -1.52 0.00 0.00 175.55 171.23 1mwa s SER 11 N -3.12 4.14 0.08 -0.18 1.04 -1.26 0.20 113.70 114.59 1mwa s SER 11 Ca 0.16 -0.72 -0.34 0.00 0.48 0.00 0.00 55.95 55.53 1mwa s SER 11 Cb -0.04 -0.63 -0.18 0.00 0.10 0.00 0.00 66.02 65.27 1mwa s SER 11 CO 0.07 0.06 1.60 -0.09 0.98 0.00 0.00 173.24 175.86 1mwa h ARG 12 N 2.46 -0.94 -6.16 4.02 9.65 -1.48 -3.45 114.38 118.47 1mwa h ARG 12 Ca -0.44 0.06 -0.52 0.00 -1.10 0.00 0.00 59.98 57.98 1mwa h ARG 12 Cb 1.23 0.21 -0.06 0.00 -1.39 0.00 0.00 29.97 29.97 1mwa h ARG 12 CO 0.57 -0.63 -0.51 -1.01 2.80 0.00 0.00 179.97 181.19 1mwa s HIS 13 N -6.01 2.86 -0.24 2.20 3.76 -1.26 -5.04 115.29 111.55 1mwa s HIS 13 Ca -0.18 -0.28 -0.37 0.00 -0.15 0.00 0.00 55.06 54.08 1mwa s HIS 13 Cb 0.04 -1.60 -0.13 0.00 1.11 0.00 0.00 32.58 31.99 1mwa s HIS 13 CO 0.62 0.35 1.90 -2.30 -0.85 0.00 0.00 174.74 174.46 1mwa n PRO 14 N -1.21 1.46 -1.68 8.40 -0.02 -1.26 -4.82 135.00 135.87 1mwa n PRO 14 Ca -0.04 0.51 -0.47 0.00 -2.02 0.00 0.00 63.50 61.48 1mwa n PRO 14 Cb 0.60 -2.37 -0.04 0.00 -0.02 0.00 0.00 33.50 31.67 1mwa n PRO 14 CO 0.00 0.00 0.00 -0.35 1.98 0.00 0.00 175.50 177.13 1mwa n PRO 15 N 6.51 2.25 -4.08 0.52 -0.04 -1.26 -4.99 135.00 133.91 1mwa n PRO 15 Ca 0.29 0.82 -0.24 0.00 -0.04 0.00 0.00 63.50 64.33 1mwa n PRO 15 Cb 0.21 -2.66 -0.17 0.00 -0.04 0.00 0.00 33.50 30.84 1mwa n PRO 15 CO 0.00 0.00 0.00 -1.21 -0.04 0.00 0.00 175.50 174.25 1mwa s GLU 16 N 3.30 1.23 0.29 0.54 2.02 -1.26 -5.11 118.70 119.71 1mwa s GLU 16 Ca 0.89 -0.18 -0.30 0.00 0.02 0.00 0.00 54.97 55.39 1mwa s GLU 16 Cb -0.66 -1.26 -0.11 0.00 0.10 0.00 0.00 34.13 32.19 1mwa s GLU 16 CO 0.47 -0.17 1.60 -0.80 0.02 0.00 0.00 175.26 176.38 1mwa s ASN 17 N 1.36 6.38 0.00 -0.19 0.01 -1.26 -1.89 114.94 119.36 1mwa s ASN 17 Ca -0.03 2.94 0.00 0.00 -0.71 0.00 0.00 52.86 55.06 1mwa s ASN 17 Cb -0.14 -2.63 0.00 0.00 0.41 0.00 0.00 41.25 38.89 1mwa s ASN 17 CO -0.03 -0.91 0.00 0.61 -1.51 0.00 0.00 177.10 175.25 1mwa n GLY 18 N 2.25 1.80 3.53 0.66 0.00 -0.23 -5.00 105.19 108.20 1mwa n GLY 18 Ca 0.08 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.77 1mwa n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1mwa s LYS 19 N -0.15 2.77 0.39 1.61 -0.14 -0.79 -4.99 119.74 118.43 1mwa s LYS 19 Ca 0.00 -0.61 -0.27 0.00 -1.36 0.00 0.00 55.97 53.73 1mwa s LYS 19 Cb 0.00 -2.54 -0.11 0.00 -1.68 0.00 0.00 37.83 33.50 1mwa s LYS 19 CO 0.00 0.59 1.44 -2.30 -0.76 0.00 0.00 175.35 174.32 1mwa n PRO 20 N 2.43 2.48 -3.90 -1.68 -0.02 -1.26 -4.01 135.00 129.04 1mwa n PRO 20 Ca -0.18 0.87 -0.11 0.00 -2.02 0.00 0.00 63.50 62.07 1mwa n PRO 20 Cb 0.53 -2.60 0.00 0.00 -0.02 0.00 0.00 33.50 31.41 1mwa n PRO 20 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 1mwa s ASN 21 N -0.24 0.35 -0.12 2.55 3.84 0.56 -4.95 114.94 116.93 1mwa s ASN 21 Ca 0.55 -1.29 0.03 0.00 0.21 0.00 0.00 52.86 52.36 1mwa s ASN 21 Cb -0.48 0.80 0.01 0.00 -0.55 0.00 0.00 41.25 41.02 1mwa s ASN 21 CO 0.62 -1.58 -0.22 -0.63 -2.79 0.00 0.00 177.10 172.50 1mwa s ILE 22 N -2.48 1.98 -0.25 -5.21 -1.09 -1.26 0.11 121.20 113.01 1mwa s ILE 22 Ca 0.21 -0.95 -0.15 0.00 -2.23 0.00 0.00 60.65 57.53 1mwa s ILE 22 Cb -0.04 -1.74 -0.04 0.00 -1.58 0.00 0.00 42.46 39.06 1mwa s ILE 22 CO 0.15 0.54 0.35 -0.22 -1.23 0.00 0.00 174.94 174.53 1mwa s LEU 23 N 0.66 4.08 0.09 2.97 0.20 0.12 -1.07 118.68 125.73 1mwa s LEU 23 Ca -0.11 0.32 0.02 0.00 0.69 0.00 0.00 54.13 55.05 1mwa s LEU 23 Cb -0.16 -2.41 -0.04 0.00 -0.43 0.00 0.00 46.19 43.15 1mwa s LEU 23 CO 0.02 -0.13 0.15 0.20 -0.29 0.00 0.00 176.35 176.30 1mwa s ASN 24 N 1.43 5.88 -0.32 3.68 0.01 0.52 -1.40 114.94 124.74 1mwa s ASN 24 Ca 0.15 0.08 -0.02 0.00 -0.71 0.00 0.00 52.86 52.37 1mwa s ASN 24 Cb -0.15 -1.68 0.12 0.00 0.41 0.00 0.00 41.25 39.95 1mwa s ASN 24 CO 0.09 0.14 0.19 0.00 -1.51 0.00 0.00 177.10 176.01 1mwa s TYR 26 N 1.66 3.35 -0.14 0.00 5.04 -0.42 -2.27 117.35 124.58 1mwa s TYR 26 Ca 0.13 0.67 0.02 0.00 -2.44 0.00 0.00 57.07 55.45 1mwa s TYR 26 Cb -0.19 -2.61 0.01 0.00 0.35 0.00 0.00 41.96 39.53 1mwa s TYR 26 CO -0.19 -0.09 -0.20 0.08 -1.34 0.00 0.00 175.55 173.81 1mwa s VAL 27 N 1.60 1.90 0.13 3.14 1.01 -0.90 -1.30 120.40 125.98 1mwa s VAL 27 Ca 0.21 -0.88 0.02 0.00 0.00 0.00 0.00 61.98 61.33 1mwa s VAL 27 Cb -0.15 -1.70 -0.01 0.00 0.00 0.00 0.00 36.38 34.53 1mwa s VAL 27 CO 0.09 0.52 0.06 0.35 0.00 0.00 0.00 175.10 176.12 1mwa n THR 28 N 4.18 0.00 -3.84 3.92 -2.24 -0.20 -1.97 114.28 114.13 1mwa n THR 28 Ca -0.20 -0.80 -0.30 0.00 -2.27 0.00 0.00 64.05 60.49 1mwa n THR 28 Cb 0.51 0.31 -0.02 0.00 -2.10 0.00 0.00 70.33 69.03 1mwa n THR 28 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1mwa n GLN 29 N -0.28 -2.97 -4.39 -0.78 1.13 -1.18 -1.22 117.38 107.68 1mwa n GLN 29 Ca -0.01 0.36 -0.29 0.00 -1.94 0.00 0.00 57.00 55.12 1mwa n GLN 29 Cb 0.20 -5.05 -0.13 0.00 0.11 0.00 0.00 30.24 25.37 1mwa n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 1mwa s PHE 30 N -3.06 2.31 -0.28 1.08 -0.12 -1.20 -3.83 117.98 112.88 1mwa s PHE 30 Ca 0.59 -0.37 -0.20 0.00 -0.05 0.00 0.00 56.93 56.89 1mwa s PHE 30 Cb -0.32 -1.23 0.10 0.00 -0.63 0.00 0.00 43.02 40.93 1mwa s PHE 30 CO 0.72 0.37 0.81 -1.58 -0.05 0.00 0.00 175.22 175.49 1mwa s HIS 31 N -1.16 -0.80 1.20 3.49 2.46 -1.23 -0.95 115.29 118.29 1mwa s HIS 31 Ca 0.15 1.73 -0.15 0.00 0.47 0.00 0.00 55.06 57.26 1mwa s HIS 31 Cb -0.10 0.44 0.29 0.00 -0.13 0.00 0.00 32.58 33.08 1mwa s HIS 31 CO 0.07 -0.39 1.02 -2.14 -2.47 0.00 0.00 174.74 170.83 1mwa s PRO 32 N 1.01 -1.16 0.47 2.88 0.02 -1.26 -0.78 135.00 136.18 1mwa s PRO 32 Ca -0.05 0.58 0.26 0.00 0.02 0.00 0.00 61.00 61.81 1mwa s PRO 32 Cb -0.05 -1.55 1.08 0.00 0.02 0.00 0.00 34.50 34.01 1mwa s PRO 32 CO -0.11 -3.82 1.89 -1.00 -0.33 0.00 0.00 177.00 173.63 1mwa h PRO 33 N -2.68 0.00 -6.92 5.54 0.13 -1.99 -3.45 132.00 122.63 1mwa h PRO 33 Ca -0.57 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.03 1mwa h PRO 33 Cb 1.34 0.00 0.09 0.00 0.13 0.00 0.00 31.00 32.55 1mwa h PRO 33 CO 0.48 0.18 0.71 -1.58 -0.23 0.00 0.00 178.00 177.55 1mwa s HIS 34 N -3.75 2.79 -0.24 1.56 2.46 -1.26 -4.99 115.29 111.86 1mwa s HIS 34 Ca -0.00 1.29 -0.29 0.00 0.47 0.00 0.00 55.06 56.54 1mwa s HIS 34 Cb 0.11 -3.85 0.16 0.00 -0.13 0.00 0.00 32.58 28.86 1mwa s HIS 34 CO 0.61 -2.46 1.19 -1.50 -2.47 0.00 0.00 174.74 170.12 1mwa s ILE 35 N -1.14 0.00 -0.17 0.89 2.07 -1.26 -4.72 121.20 116.87 1mwa s ILE 35 Ca 0.52 0.00 -0.00 0.00 -1.41 0.00 0.00 60.65 59.75 1mwa s ILE 35 Cb -0.43 -1.00 -0.00 0.00 0.13 0.00 0.00 42.46 41.16 1mwa s ILE 35 CO 0.58 0.00 -0.14 -0.70 -1.91 0.00 0.00 174.94 172.77 1mwa s GLU 36 N -0.81 3.23 -0.21 3.50 2.12 -0.38 -5.00 118.70 121.16 1mwa s GLU 36 Ca 0.04 -0.73 0.01 0.00 0.36 0.00 0.00 54.97 54.65 1mwa s GLU 36 Cb -0.02 -2.69 0.04 0.00 0.26 0.00 0.00 34.13 31.73 1mwa s GLU 36 CO -0.05 -0.04 -0.11 0.42 -0.54 0.00 0.00 175.26 174.94 1mwa s ILE 37 N 0.96 1.76 -0.02 -3.70 1.01 -1.26 -0.93 121.20 119.02 1mwa s ILE 37 Ca -0.02 -1.10 0.07 0.00 0.00 0.00 0.00 60.65 59.60 1mwa s ILE 37 Cb -0.15 -1.82 -0.02 0.00 0.01 0.00 0.00 42.46 40.49 1mwa s ILE 37 CO -0.02 0.18 -0.22 -1.10 0.00 0.00 0.00 174.94 173.78 1mwa s GLN 38 N 1.34 1.90 -0.11 2.79 -0.21 -0.14 -4.98 119.66 120.25 1mwa s GLN 38 Ca -0.02 -0.79 -0.03 0.00 0.02 0.00 0.00 55.36 54.53 1mwa s GLN 38 Cb -0.16 -1.78 -0.03 0.00 1.00 0.00 0.00 33.01 32.03 1mwa s GLN 38 CO -0.08 0.45 0.02 -1.64 -2.12 0.00 0.00 175.29 171.91 1mwa s MET 39 N -0.43 3.28 -0.04 2.91 -1.94 -1.26 0.15 119.30 121.99 1mwa s MET 39 Ca 0.06 -0.39 0.07 0.00 -1.71 0.00 0.00 55.69 53.72 1mwa s MET 39 Cb -0.10 -2.91 -0.02 0.00 2.01 0.00 0.00 34.83 33.82 1mwa s MET 39 CO -0.00 0.57 -0.25 -0.51 -0.01 0.00 0.00 175.02 174.82 1mwa s LEU 40 N -0.50 2.05 -0.15 -0.03 1.43 0.33 -1.23 118.68 120.57 1mwa s LEU 40 Ca 0.09 -0.48 -0.01 0.00 -1.03 0.00 0.00 54.13 52.70 1mwa s LEU 40 Cb -0.12 -1.33 -0.02 0.00 0.03 0.00 0.00 46.19 44.75 1mwa s LEU 40 CO 0.02 0.28 -0.10 -0.75 0.23 0.00 0.00 176.35 176.04 1mwa s LYS 41 N -0.41 3.44 -1.65 1.70 2.20 -0.19 -0.54 119.74 124.28 1mwa s LYS 41 Ca 0.04 -0.64 -0.11 0.00 -0.36 0.00 0.00 55.97 54.91 1mwa s LYS 41 Cb -0.11 -2.75 0.11 0.00 -1.51 0.00 0.00 37.83 33.56 1mwa s LYS 41 CO 0.01 0.15 0.26 0.09 -0.36 0.00 0.00 175.35 175.50 1mwa n ASN 42 N 3.74 -0.29 0.00 1.43 3.02 0.14 0.11 115.26 123.40 1mwa n ASN 42 Ca -0.18 -1.23 0.00 0.00 -0.03 0.00 0.00 54.58 53.14 1mwa n ASN 42 Cb 0.52 -1.54 0.00 0.00 -0.61 0.00 0.00 39.78 38.15 1mwa n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1mwa n GLY 43 N -1.86 0.91 3.42 7.41 0.00 -1.26 -5.00 105.19 108.81 1mwa n GLY 43 Ca -0.12 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.56 1mwa n GLY 43 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1mwa s LYS 44 N -0.23 3.54 0.04 1.61 1.02 0.30 -5.00 119.74 121.02 1mwa s LYS 44 Ca 0.00 -0.58 -0.37 0.00 0.02 0.00 0.00 55.97 55.03 1mwa s LYS 44 Cb 0.00 -2.89 -0.17 0.00 -0.52 0.00 0.00 37.83 34.25 1mwa s LYS 44 CO 0.00 0.12 1.34 1.63 -0.92 0.00 0.00 175.35 177.52 1mwa n LYS 45 N 3.87 1.01 -2.31 1.68 5.02 -1.26 -1.02 118.16 125.14 1mwa n LYS 45 Ca -0.18 0.36 -0.39 0.00 -2.02 0.00 0.00 58.31 56.09 1mwa n LYS 45 Cb 0.52 -1.99 -0.03 0.00 -0.02 0.00 0.00 35.03 33.51 1mwa n LYS 45 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 1mwa s ILE 46 N 0.69 3.18 0.13 -0.18 1.01 -0.37 -4.82 121.20 120.85 1mwa s ILE 46 Ca 0.86 1.04 -0.20 0.00 0.00 0.00 0.00 60.65 62.36 1mwa s ILE 46 Cb -1.00 -3.61 -0.02 0.00 0.01 0.00 0.00 42.46 37.84 1mwa s ILE 46 CO 0.50 0.14 1.70 -0.65 0.00 0.00 0.00 174.94 176.63 1mwa h PRO 47 N 2.93 -0.02 -2.96 2.79 0.11 -1.91 -3.41 132.00 129.53 1mwa h PRO 47 Ca -0.48 0.00 -0.49 0.00 0.11 0.00 0.00 66.00 65.14 1mwa h PRO 47 Cb 1.23 0.01 -0.41 0.00 0.11 0.00 0.00 31.00 31.94 1mwa h PRO 47 CO 0.64 -0.02 -0.76 -1.59 -0.21 0.00 0.00 178.00 176.06 1mwa s LYS 48 N -6.20 0.13 -0.19 1.05 -2.85 -1.26 -5.11 119.74 105.31 1mwa s LYS 48 Ca -0.14 -0.28 -0.10 0.00 -1.00 0.00 0.00 55.97 54.46 1mwa s LYS 48 Cb 0.11 -1.56 -0.05 0.00 -2.06 0.00 0.00 37.83 34.26 1mwa s LYS 48 CO 0.69 -0.81 0.14 0.08 0.10 0.00 0.00 175.35 175.54 1mwa s VAL 49 N 2.12 5.41 0.08 1.79 1.01 -1.26 -4.84 120.40 124.71 1mwa s VAL 49 Ca 0.05 0.20 -0.27 0.00 0.00 0.00 0.00 61.98 61.97 1mwa s VAL 49 Cb -0.16 -3.47 -0.06 0.00 0.00 0.00 0.00 36.38 32.69 1mwa s VAL 49 CO -0.21 0.45 0.83 -1.61 0.00 0.00 0.00 175.10 174.56 1mwa s GLU 50 N 0.27 4.57 -0.13 2.72 8.01 0.11 -4.88 118.70 129.37 1mwa s GLU 50 Ca 0.09 1.20 0.00 0.00 0.01 0.00 0.00 54.97 56.26 1mwa s GLU 50 Cb -0.11 -3.36 -0.01 0.00 -4.31 0.00 0.00 34.13 26.34 1mwa s GLU 50 CO -0.01 0.29 -0.14 -1.64 0.01 0.00 0.00 175.26 173.77 1mwa s MET 51 N -0.14 3.34 1.09 1.61 -1.94 -1.26 -0.98 119.30 121.01 1mwa s MET 51 Ca 0.41 -0.70 -0.17 0.00 -1.71 0.00 0.00 55.69 53.52 1mwa s MET 51 Cb -0.22 -2.62 0.23 0.00 2.01 0.00 0.00 34.83 34.24 1mwa s MET 51 CO 0.25 0.17 1.15 -1.54 -0.01 0.00 0.00 175.02 175.05 1mwa s SER 52 N 0.45 1.95 0.67 3.03 1.04 0.73 -5.00 113.70 116.57 1mwa s SER 52 Ca -0.10 0.68 -0.12 0.00 0.48 0.00 0.00 55.95 56.89 1mwa s SER 52 Cb -0.16 -0.99 -0.00 0.00 0.10 0.00 0.00 66.02 64.96 1mwa s SER 52 CO 0.05 -3.49 1.06 -1.81 0.98 0.00 0.00 173.24 170.02 1mwa s ASP 53 N -4.05 5.50 0.01 7.02 1.11 -1.26 -4.75 116.67 120.24 1mwa s ASP 53 Ca 0.70 1.65 -0.16 0.00 0.18 0.00 0.00 52.55 54.91 1mwa s ASP 53 Cb -0.11 -2.50 -0.06 0.00 1.07 0.00 0.00 42.92 41.32 1mwa s ASP 53 CO 0.55 -1.36 0.46 -0.32 1.18 0.00 0.00 175.17 175.68 1mwa s MET 54 N -4.84 4.04 0.43 8.23 1.75 -1.26 -4.71 119.30 122.94 1mwa s MET 54 Ca 0.59 0.50 0.03 0.00 -1.25 0.00 0.00 55.69 55.57 1mwa s MET 54 Cb -0.14 -3.25 -0.04 0.00 2.84 0.00 0.00 34.83 34.24 1mwa s MET 54 CO 0.51 0.61 0.05 -1.12 -0.65 0.00 0.00 175.02 174.42 1mwa s SER 55 N -0.88 3.43 0.05 1.11 0.01 -1.07 -5.00 113.70 111.35 1mwa s SER 55 Ca 0.25 -1.56 -0.02 0.00 1.31 0.00 0.00 55.95 55.93 1mwa s SER 55 Cb -0.17 0.25 -0.03 0.00 0.21 0.00 0.00 66.02 66.27 1mwa s SER 55 CO 0.14 -0.76 -0.01 0.72 0.41 0.00 0.00 173.24 173.75 1mwa s PHE 56 N -3.01 0.45 0.55 2.43 -0.12 -1.26 -0.99 117.98 116.03 1mwa s PHE 56 Ca 0.21 -0.94 0.08 0.00 -0.05 0.00 0.00 56.93 56.23 1mwa s PHE 56 Cb 0.05 -0.33 0.06 0.00 -0.63 0.00 0.00 43.02 42.17 1mwa s PHE 56 CO 0.11 -0.37 0.62 -1.12 -0.05 0.00 0.00 175.22 174.41 1mwa s SER 57 N -2.70 4.94 0.48 1.98 0.01 0.14 -4.94 113.70 113.60 1mwa s SER 57 Ca 0.04 -0.99 0.22 0.00 1.31 0.00 0.00 55.95 56.53 1mwa s SER 57 Cb 0.05 0.29 1.26 0.00 0.21 0.00 0.00 66.02 67.83 1mwa s SER 57 CO -0.09 -1.21 1.93 0.50 0.41 0.00 0.00 173.24 174.78 1mwa h LYS 58 N 0.44 0.18 -0.54 12.44 3.64 -2.03 0.30 116.57 131.01 1mwa h LYS 58 Ca -0.33 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.04 1mwa h LYS 58 Cb 1.29 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 33.07 1mwa h LYS 58 CO 0.48 0.12 0.00 -0.40 -2.27 0.00 0.00 179.45 177.38 1mwa n ASP 59 N -4.41 2.59 0.00 4.20 3.85 -1.26 -4.90 116.55 116.62 1mwa n ASP 59 Ca 0.14 -2.18 0.00 0.00 -0.71 0.00 0.00 54.79 52.04 1mwa n ASP 59 Cb 0.67 -0.39 0.00 0.00 -1.35 0.00 0.00 41.12 40.05 1mwa n ASP 59 CO 0.00 0.00 0.00 0.79 -1.01 0.00 0.00 177.20 176.98 1mwa n TRP 60 N 0.52 0.00 -2.56 2.11 7.02 0.10 -5.01 117.44 119.62 1mwa n TRP 60 Ca 0.13 0.00 -0.40 0.00 -1.02 0.00 0.00 57.50 56.21 1mwa n TRP 60 Cb 0.48 0.00 -0.05 0.00 -2.42 0.00 0.00 31.31 29.33 1mwa n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1mwa s SER 61 N -3.87 7.37 0.52 -0.99 1.04 -1.26 -4.58 113.70 111.92 1mwa s SER 61 Ca 0.00 2.12 -0.08 0.00 0.48 0.00 0.00 55.95 58.47 1mwa s SER 61 Cb 0.00 -2.61 -0.04 0.00 0.10 0.00 0.00 66.02 63.47 1mwa s SER 61 CO 0.00 -0.09 0.86 -0.36 0.98 0.00 0.00 173.24 174.63 1mwa s PHE 62 N -0.82 3.57 0.12 5.02 0.40 -0.13 0.28 117.98 126.42 1mwa s PHE 62 Ca 0.45 0.98 -0.09 0.00 -0.60 0.00 0.00 56.93 57.68 1mwa s PHE 62 Cb -0.29 -2.44 -0.00 0.00 0.51 0.00 0.00 43.02 40.79 1mwa s PHE 62 CO 0.37 -0.38 0.22 1.52 0.70 0.00 0.00 175.22 177.65 1mwa s TYR 63 N -2.83 0.25 -0.16 0.36 -0.85 -0.16 -3.10 117.35 110.85 1mwa s TYR 63 Ca 0.50 -0.65 -0.30 0.00 -0.52 0.00 0.00 57.07 56.10 1mwa s TYR 63 Cb -0.10 -0.06 0.13 0.00 0.38 0.00 0.00 41.96 42.30 1mwa s TYR 63 CO 0.46 -0.61 1.01 -1.50 -1.52 0.00 0.00 175.55 173.39 1mwa s ILE 64 N -3.90 0.00 -0.13 -3.49 2.07 -0.83 -2.58 121.20 112.33 1mwa s ILE 64 Ca 0.10 0.00 -0.01 0.00 -1.41 0.00 0.00 60.65 59.33 1mwa s ILE 64 Cb 0.04 -1.00 -0.02 0.00 0.13 0.00 0.00 42.46 41.61 1mwa s ILE 64 CO -0.07 0.00 -0.10 -0.22 -1.91 0.00 0.00 174.94 172.64 1mwa s LEU 65 N -1.14 2.87 -0.05 8.50 2.96 -1.26 -2.11 118.68 128.46 1mwa s LEU 65 Ca -0.01 -0.25 0.05 0.00 -0.22 0.00 0.00 54.13 53.70 1mwa s LEU 65 Cb -0.00 -1.65 -0.01 0.00 0.50 0.00 0.00 46.19 45.02 1mwa s LEU 65 CO 0.01 0.19 -0.22 0.00 -1.32 0.00 0.00 176.35 175.01 1mwa s ALA 66 N 0.22 1.87 0.08 5.97 0.00 -0.96 -0.19 121.76 128.75 1mwa s ALA 66 Ca -0.07 -0.90 -0.13 0.00 0.00 0.00 0.00 51.96 50.87 1mwa s ALA 66 Cb -0.15 -0.58 0.02 0.00 0.00 0.00 0.00 23.12 22.41 1mwa s ALA 66 CO 0.04 0.37 0.30 -3.38 0.00 0.00 0.00 175.76 173.09 1mwa s HIS 67 N -0.13 -0.05 0.02 0.00 -3.43 -0.15 -0.01 115.29 111.54 1mwa s HIS 67 Ca -0.02 -0.23 -0.09 0.00 -0.80 0.00 0.00 55.06 53.92 1mwa s HIS 67 Cb -0.12 0.10 0.00 0.00 -1.43 0.00 0.00 32.58 31.13 1mwa s HIS 67 CO 0.03 -0.58 0.19 0.95 -2.00 0.00 0.00 174.74 173.33 1mwa s THR 68 N -3.34 0.10 0.12 -5.38 -4.23 -0.49 -0.71 115.64 101.70 1mwa s THR 68 Ca 0.01 -0.81 -0.26 0.00 -1.18 0.00 0.00 61.69 59.45 1mwa s THR 68 Cb 0.02 -0.76 -0.07 0.00 1.34 0.00 0.00 72.50 73.03 1mwa s THR 68 CO -0.08 -0.45 0.80 -1.83 -0.54 0.00 0.00 174.62 172.52 1mwa s GLU 69 N -2.13 4.57 0.14 3.99 -1.05 -1.26 0.13 118.70 123.08 1mwa s GLU 69 Ca -0.08 1.17 -0.16 0.00 -0.15 0.00 0.00 54.97 55.74 1mwa s GLU 69 Cb -0.03 -3.31 0.03 0.00 -0.44 0.00 0.00 34.13 30.38 1mwa s GLU 69 CO -0.02 0.43 0.42 -0.59 0.95 0.00 0.00 175.26 176.46 1mwa s PHE 70 N -0.66 -0.18 -0.34 4.83 -0.71 0.30 -4.87 117.98 116.36 1mwa s PHE 70 Ca 0.38 -0.14 0.01 0.00 -1.04 0.00 0.00 56.93 56.14 1mwa s PHE 70 Cb -0.22 0.27 0.10 0.00 -1.21 0.00 0.00 43.02 41.96 1mwa s PHE 70 CO 0.26 -0.73 0.11 0.99 -1.34 0.00 0.00 175.22 174.50 1mwa s THR 71 N -3.82 1.28 0.30 -4.49 2.01 -1.26 0.21 115.64 109.87 1mwa s THR 71 Ca 0.04 -1.78 -0.29 0.00 0.31 0.00 0.00 61.69 59.97 1mwa s THR 71 Cb 0.01 -1.95 -0.10 0.00 0.01 0.00 0.00 72.50 70.48 1mwa s THR 71 CO -0.10 -0.69 1.25 -2.16 -0.69 0.00 0.00 174.62 172.23 1mwa s PRO 72 N 1.27 4.44 0.00 4.92 0.04 -1.26 -4.75 135.00 139.66 1mwa s PRO 72 Ca 0.11 2.08 0.00 0.00 0.04 0.00 0.00 61.00 63.23 1mwa s PRO 72 Cb -0.19 -3.12 0.00 0.00 0.04 0.00 0.00 34.50 31.23 1mwa s PRO 72 CO -0.18 -0.09 0.00 0.25 0.04 0.00 0.00 177.00 177.03 1mwa n THR 73 N 1.15 0.00 -0.09 1.26 -2.24 -1.26 -1.06 114.28 112.04 1mwa n THR 73 Ca 0.00 0.00 -0.10 0.00 -2.27 0.00 0.00 64.05 61.69 1mwa n THR 73 Cb 0.43 0.00 -0.12 0.00 -2.10 0.00 0.00 70.33 68.54 1mwa n THR 73 CO 0.00 0.00 0.00 1.21 -0.57 0.00 0.00 175.07 175.71 1mwa n GLU 74 N 0.00 1.13 0.00 -0.78 2.13 -1.26 -4.68 120.64 117.18 1mwa n GLU 74 Ca 0.00 0.03 0.03 0.00 0.66 0.00 0.00 57.16 57.88 1mwa n GLU 74 Cb 0.00 -1.41 0.01 0.00 0.27 0.00 0.00 31.44 30.31 1mwa n GLU 74 CO 0.00 0.00 0.00 0.25 -0.41 0.00 0.00 177.13 176.97 1mwa n THR 75 N -2.74 0.00 -1.59 6.31 -2.24 -1.26 -5.03 114.28 107.73 1mwa n THR 75 Ca -0.29 -0.45 -0.32 0.00 -2.27 0.00 0.00 64.05 60.71 1mwa n THR 75 Cb 0.98 1.10 0.06 0.00 -2.10 0.00 0.00 70.33 70.38 1mwa n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1mwa s ASP 76 N -0.93 4.88 -0.05 3.42 1.01 -1.26 -5.05 116.67 118.70 1mwa s ASP 76 Ca 0.07 1.95 0.03 0.00 0.71 0.00 0.00 52.55 55.31 1mwa s ASP 76 Cb 0.06 -2.54 0.00 0.00 1.01 0.00 0.00 42.92 41.45 1mwa s ASP 76 CO 0.15 -1.78 -0.15 0.42 0.21 0.00 0.00 175.17 174.02 1mwa s THR 77 N -2.51 1.26 0.04 -1.27 -4.23 -1.26 -4.90 115.64 102.77 1mwa s THR 77 Ca 0.65 -0.60 0.09 0.00 -1.18 0.00 0.00 61.69 60.65 1mwa s THR 77 Cb -0.20 -1.11 -0.03 0.00 1.34 0.00 0.00 72.50 72.51 1mwa s THR 77 CO 0.46 0.37 -0.25 -0.31 -0.54 0.00 0.00 174.62 174.35 1mwa s TYR 78 N 0.24 2.22 0.15 3.99 1.51 -1.26 0.24 117.35 124.43 1mwa s TYR 78 Ca -0.07 -0.41 -0.08 0.00 -1.01 0.00 0.00 57.07 55.50 1mwa s TYR 78 Cb -0.12 -1.33 -0.01 0.00 -0.11 0.00 0.00 41.96 40.38 1mwa s TYR 78 CO 0.03 0.12 0.24 0.00 -1.11 0.00 0.00 175.55 174.82 1mwa s ALA 79 N -0.80 0.04 -0.07 3.71 0.00 0.29 0.15 121.76 125.09 1mwa s ALA 79 Ca 0.11 -0.89 0.02 0.00 0.00 0.00 0.00 51.96 51.20 1mwa s ALA 79 Cb -0.10 0.78 0.01 0.00 0.00 0.00 0.00 23.12 23.82 1mwa s ALA 79 CO 0.02 -0.60 -0.14 0.00 0.00 0.00 0.00 175.76 175.04 1mwa s ARG 81 N 0.65 3.08 -0.12 0.00 3.52 0.40 -0.24 118.95 126.24 1mwa s ARG 81 Ca -0.15 -0.80 0.02 0.00 -0.13 0.00 0.00 55.73 54.68 1mwa s ARG 81 Cb -0.16 -2.80 -0.00 0.00 -1.56 0.00 0.00 34.95 30.42 1mwa s ARG 81 CO 0.04 -0.25 -0.20 0.14 -0.81 0.00 0.00 175.30 174.22 1mwa s VAL 82 N 1.36 2.38 -0.16 7.11 -7.23 0.17 -0.96 120.40 123.06 1mwa s VAL 82 Ca 0.04 -0.89 -0.04 0.00 -1.81 0.00 0.00 61.98 59.28 1mwa s VAL 82 Cb -0.14 -1.95 -0.03 0.00 0.56 0.00 0.00 36.38 34.82 1mwa s VAL 82 CO -0.08 0.54 -0.04 -0.75 -0.31 0.00 0.00 175.10 174.47 1mwa s LYS 83 N 0.49 3.65 -0.12 4.82 2.47 -0.11 -1.23 119.74 129.72 1mwa s LYS 83 Ca -0.13 -0.53 -0.16 0.00 -1.56 0.00 0.00 55.97 53.59 1mwa s LYS 83 Cb -0.17 -2.93 0.04 0.00 -1.46 0.00 0.00 37.83 33.31 1mwa s LYS 83 CO 0.05 0.20 0.42 -1.58 0.16 0.00 0.00 175.35 174.60 1mwa s HIS 84 N 0.48 -0.42 -0.53 4.03 5.65 -1.26 -1.25 115.29 121.99 1mwa s HIS 84 Ca -0.03 0.93 0.05 0.00 0.25 0.00 0.00 55.06 56.25 1mwa s HIS 84 Cb -0.14 0.17 0.25 0.00 -1.18 0.00 0.00 32.58 31.67 1mwa s HIS 84 CO 0.03 -0.30 1.02 -0.25 -0.65 0.00 0.00 174.74 174.58 1mwa n ASP 85 N 2.28 0.12 0.02 9.88 8.00 -1.26 -0.67 116.55 134.91 1mwa n ASP 85 Ca -0.16 0.44 0.13 0.00 0.71 0.00 0.00 54.79 55.91 1mwa n ASP 85 Cb 0.57 -0.43 0.50 0.00 -0.02 0.00 0.00 41.12 41.74 1mwa n ASP 85 CO 0.00 0.00 0.00 -1.54 -0.39 0.00 0.00 177.20 175.27 1mwa n SER 86 N -1.58 0.23 -4.26 -2.24 3.41 -1.26 -4.78 113.62 103.14 1mwa n SER 86 Ca -0.00 0.35 -0.29 0.00 -0.26 0.00 0.00 58.87 58.66 1mwa n SER 86 Cb 0.17 -0.36 -0.16 0.00 -0.26 0.00 0.00 64.21 63.60 1mwa n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1mwa s MET 87 N -3.02 1.85 0.41 4.33 -1.94 0.16 -4.90 119.30 116.18 1mwa s MET 87 Ca 0.13 -0.84 0.22 0.00 -1.71 0.00 0.00 55.69 53.48 1mwa s MET 87 Cb 0.18 -1.80 0.33 0.00 2.01 0.00 0.00 34.83 35.54 1mwa s MET 87 CO 0.58 0.49 1.59 0.00 -0.01 0.00 0.00 175.02 177.67 1mwa h ALA 88 N 5.51 0.93 -4.10 3.03 0.00 -1.86 -3.44 119.26 119.33 1mwa h ALA 88 Ca -0.41 -0.10 -0.45 0.00 0.00 0.00 0.00 54.91 53.95 1mwa h ALA 88 Cb 1.13 -0.02 -0.29 0.00 0.00 0.00 0.00 17.79 18.61 1mwa h ALA 88 CO 0.47 0.14 -0.80 -1.21 0.00 0.00 0.00 179.25 177.85 1mwa s GLU 89 N -3.18 0.98 0.47 0.00 0.41 -1.26 -5.12 118.70 111.00 1mwa s GLU 89 Ca 0.06 -0.42 -0.23 0.00 -0.41 0.00 0.00 54.97 53.97 1mwa s GLU 89 Cb 0.06 -0.95 -0.07 0.00 -1.78 0.00 0.00 34.13 31.39 1mwa s GLU 89 CO 0.68 0.25 1.23 -1.25 -0.49 0.00 0.00 175.26 175.68 1mwa s PRO 90 N -0.24 3.66 -0.13 0.39 0.04 -1.26 -4.91 135.00 132.56 1mwa s PRO 90 Ca 0.04 1.95 -0.06 0.00 0.04 0.00 0.00 61.00 62.97 1mwa s PRO 90 Cb -0.05 -2.44 -0.04 0.00 0.04 0.00 0.00 34.50 32.01 1mwa s PRO 90 CO -0.00 -0.69 0.10 0.21 0.04 0.00 0.00 177.00 176.66 1mwa s LYS 91 N -2.65 3.46 -0.13 4.56 2.20 -0.36 -4.90 119.74 121.92 1mwa s LYS 91 Ca 0.64 -0.21 0.02 0.00 -0.36 0.00 0.00 55.97 56.05 1mwa s LYS 91 Cb -0.33 -3.13 0.02 0.00 -1.51 0.00 0.00 37.83 32.87 1mwa s LYS 91 CO 0.40 0.68 -0.17 0.95 -0.36 0.00 0.00 175.35 176.84 1mwa s THR 92 N -0.75 1.74 -0.18 3.43 -4.23 -1.26 0.44 115.64 114.83 1mwa s THR 92 Ca 0.13 -0.77 0.00 0.00 -1.18 0.00 0.00 61.69 59.87 1mwa s THR 92 Cb -0.12 -1.57 0.01 0.00 1.34 0.00 0.00 72.50 72.16 1mwa s THR 92 CO 0.03 0.49 -0.17 -0.69 -0.54 0.00 0.00 174.62 173.74 1mwa s VAL 93 N 1.07 2.40 0.52 2.29 1.01 0.67 -4.91 120.40 123.46 1mwa s VAL 93 Ca -0.03 -0.84 -0.13 0.00 0.00 0.00 0.00 61.98 60.98 1mwa s VAL 93 Cb -0.14 -2.02 -0.06 0.00 0.00 0.00 0.00 36.38 34.16 1mwa s VAL 93 CO -0.05 0.52 0.94 -0.31 0.00 0.00 0.00 175.10 176.20 1mwa s TYR 94 N 1.15 3.52 0.19 5.22 1.51 -1.26 -0.84 117.35 126.83 1mwa s TYR 94 Ca 0.01 1.28 -0.30 0.00 -1.01 0.00 0.00 57.07 57.05 1mwa s TYR 94 Cb -0.14 -2.67 -0.08 0.00 -0.11 0.00 0.00 41.96 38.97 1mwa s TYR 94 CO -0.07 -0.41 1.00 -0.46 -1.11 0.00 0.00 175.55 174.50 1mwa s TRP 95 N -2.76 3.80 -0.23 2.71 -0.00 0.12 -4.82 118.94 117.76 1mwa s TRP 95 Ca 0.55 1.78 0.01 0.00 -0.00 0.00 0.00 56.10 58.45 1mwa s TRP 95 Cb -0.10 -3.11 0.05 0.00 -0.00 0.00 0.00 33.47 30.31 1mwa s TRP 95 CO 0.39 0.02 -0.08 0.34 -0.00 0.00 0.00 176.95 177.62 1mwa s ASP 96 N -0.54 3.83 0.54 5.86 -1.08 -1.26 -4.77 116.67 119.25 1mwa s ASP 96 Ca 0.45 -1.12 0.24 0.00 -0.52 0.00 0.00 52.55 51.60 1mwa s ASP 96 Cb -0.27 -1.28 1.41 0.00 -1.46 0.00 0.00 42.92 41.32 1mwa s ASP 96 CO 0.33 -0.19 2.04 0.08 0.52 0.00 0.00 175.17 177.95 1mwa h ARG 97 N 7.92 0.00 -0.80 4.34 0.11 -1.95 -0.10 114.38 123.89 1mwa h ARG 97 Ca -0.22 0.00 -0.03 0.00 0.10 0.00 0.00 59.98 59.83 1mwa h ARG 97 Cb 1.07 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 32.14 1mwa h ARG 97 CO 0.45 0.00 0.04 -0.25 0.10 0.00 0.00 179.97 180.30 1mwa n ASP 98 N -4.31 3.52 0.00 0.08 8.00 -1.26 -4.95 116.55 117.62 1mwa n ASP 98 Ca 0.06 -2.53 0.00 0.00 0.71 0.00 0.00 54.79 53.03 1mwa n ASP 98 Cb 0.46 -0.61 0.00 0.00 -0.02 0.00 0.00 41.12 40.95 1mwa n ASP 98 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61