#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 0.22 -0.06 0.38 -2.07 -1.23 -4.35 119.66 112.55 1mwa s GLN 2 Ca 0.00 0.45 0.03 0.00 -1.82 0.00 0.00 55.36 54.02 1mwa s GLN 2 Cb 0.00 0.26 0.01 0.00 -1.09 0.00 0.00 33.01 32.19 1mwa s GLN 2 CO 0.00 -0.18 -0.14 0.21 -1.32 0.00 0.00 175.29 173.86 1mwa s LYS 3 N 2.74 1.77 -0.24 9.60 2.20 -0.72 -4.74 119.74 130.35 1mwa s LYS 3 Ca -0.00 -0.48 -0.29 0.00 -0.36 0.00 0.00 55.97 54.84 1mwa s LYS 3 Cb -0.09 -1.47 -0.13 0.00 -1.51 0.00 0.00 37.83 34.64 1mwa s LYS 3 CO -0.14 0.09 0.93 0.25 -0.36 0.00 0.00 175.35 176.12 1mwa n THR 4 N 3.62 0.00 -0.51 3.43 -2.24 -1.26 -3.83 114.28 113.49 1mwa n THR 4 Ca -0.21 0.00 -0.16 0.00 -2.27 0.00 0.00 64.05 61.41 1mwa n THR 4 Cb 0.52 -0.24 0.14 0.00 -2.10 0.00 0.00 70.33 68.65 1mwa n THR 4 CO 0.00 0.00 0.00 -0.81 -0.57 0.00 0.00 175.07 173.69 1mwa n PRO 5 N 2.14 -2.69 -4.36 -0.78 -0.04 -1.26 -4.58 135.00 123.43 1mwa n PRO 5 Ca 0.18 -0.84 -0.20 0.00 -0.04 0.00 0.00 63.50 62.59 1mwa n PRO 5 Cb -0.02 -0.90 -0.16 0.00 -0.04 0.00 0.00 33.50 32.39 1mwa n PRO 5 CO 0.00 0.00 0.00 -0.65 -0.04 0.00 0.00 175.50 174.81 1mwa s GLN 6 N -4.20 0.99 0.06 0.54 -1.52 0.25 -4.88 119.66 110.89 1mwa s GLN 6 Ca 0.36 -0.27 0.09 0.00 -1.95 0.00 0.00 55.36 53.59 1mwa s GLN 6 Cb -0.05 -0.92 -0.03 0.00 -0.22 0.00 0.00 33.01 31.80 1mwa s GLN 6 CO 0.28 0.07 -0.25 0.42 -0.25 0.00 0.00 175.29 175.57 1mwa s ILE 7 N 0.35 2.28 -0.24 1.08 1.09 -1.26 -0.47 121.20 124.04 1mwa s ILE 7 Ca -0.06 -1.40 -0.03 0.00 -1.10 0.00 0.00 60.65 58.07 1mwa s ILE 7 Cb -0.10 -1.92 0.11 0.00 -1.06 0.00 0.00 42.46 39.50 1mwa s ILE 7 CO 0.01 0.33 0.26 -1.10 -0.10 0.00 0.00 174.94 174.34 1mwa s GLN 8 N -1.38 0.26 -0.18 2.79 -0.21 -0.80 -4.98 119.66 115.15 1mwa s GLN 8 Ca 0.13 0.10 -0.10 0.00 0.02 0.00 0.00 55.36 55.51 1mwa s GLN 8 Cb -0.10 -0.92 -0.05 0.00 1.00 0.00 0.00 33.01 32.94 1mwa s GLN 8 CO 0.03 -0.80 0.15 0.08 -2.12 0.00 0.00 175.29 172.63 1mwa s VAL 9 N 2.36 5.41 -0.06 1.09 1.01 -1.26 -1.58 120.40 127.38 1mwa s VAL 9 Ca 0.09 0.23 -0.30 0.00 0.00 0.00 0.00 61.98 62.00 1mwa s VAL 9 Cb -0.15 -3.47 0.09 0.00 0.00 0.00 0.00 36.38 32.84 1mwa s VAL 9 CO -0.21 0.47 0.76 -0.72 0.00 0.00 0.00 175.10 175.40 1mwa s TYR 10 N 0.11 -0.57 1.10 5.22 -0.85 -0.53 -4.57 117.35 117.26 1mwa s TYR 10 Ca 0.10 0.92 -0.18 0.00 -0.52 0.00 0.00 57.07 57.39 1mwa s TYR 10 Cb -0.11 0.43 0.25 0.00 0.38 0.00 0.00 41.96 42.91 1mwa s TYR 10 CO -0.00 -0.56 1.22 -1.54 -1.52 0.00 0.00 175.55 173.15 1mwa s SER 11 N -1.32 1.87 -0.14 -0.18 1.04 -1.26 -0.79 113.70 112.92 1mwa s SER 11 Ca -0.07 0.42 -0.02 0.00 0.48 0.00 0.00 55.95 56.76 1mwa s SER 11 Cb -0.00 -0.54 -0.08 0.00 0.10 0.00 0.00 66.02 65.50 1mwa s SER 11 CO 0.06 -3.51 -0.14 -1.14 0.98 0.00 0.00 173.24 169.48 1mwa n ARG 12 N -4.32 0.34 -4.19 4.02 0.63 -1.15 -4.77 116.66 107.22 1mwa n ARG 12 Ca 0.15 0.10 -0.27 0.00 -0.92 0.00 0.00 57.85 56.91 1mwa n ARG 12 Cb 0.59 -1.20 -0.08 0.00 0.45 0.00 0.00 32.46 32.23 1mwa n ARG 12 CO 0.00 0.00 0.00 -1.01 -2.51 0.00 0.00 177.63 174.11 1mwa s HIS 13 N -2.28 2.88 -0.33 -0.14 3.76 -1.26 -5.04 115.29 112.89 1mwa s HIS 13 Ca -0.19 -0.12 -0.41 0.00 -0.15 0.00 0.00 55.06 54.19 1mwa s HIS 13 Cb 0.06 -1.40 -0.16 0.00 1.11 0.00 0.00 32.58 32.18 1mwa s HIS 13 CO 0.30 0.51 1.80 -2.30 -0.85 0.00 0.00 174.74 174.20 1mwa n PRO 14 N -0.07 0.92 -0.96 8.40 -0.02 -1.26 -4.87 135.00 137.13 1mwa n PRO 14 Ca -0.10 0.33 -0.34 0.00 -2.02 0.00 0.00 63.50 61.37 1mwa n PRO 14 Cb 0.55 -2.02 0.11 0.00 -0.02 0.00 0.00 33.50 32.11 1mwa n PRO 14 CO 0.00 0.00 0.00 -2.30 1.98 0.00 0.00 175.50 175.18 1mwa n PRO 15 N 5.64 -0.07 -3.15 0.52 -0.02 -1.26 -5.02 135.00 131.64 1mwa n PRO 15 Ca 0.30 0.03 0.05 0.00 -2.02 0.00 0.00 63.50 61.87 1mwa n PRO 15 Cb 0.10 -1.92 -0.00 0.00 -0.02 0.00 0.00 33.50 31.66 1mwa n PRO 15 CO 0.00 0.00 0.00 -2.00 1.98 0.00 0.00 175.50 175.48 1mwa s GLU 16 N -3.45 0.21 0.10 -0.52 2.12 -1.26 -5.11 118.70 110.79 1mwa s GLU 16 Ca 0.61 0.26 -0.27 0.00 0.36 0.00 0.00 54.97 55.93 1mwa s GLU 16 Cb -0.26 0.13 -0.15 0.00 0.26 0.00 0.00 34.13 34.11 1mwa s GLU 16 CO 0.63 -0.34 0.61 0.09 -0.54 0.00 0.00 175.26 175.70 1mwa n ASN 17 N 5.25 -0.66 0.00 -1.70 3.02 -1.26 -0.99 115.26 118.93 1mwa n ASN 17 Ca 0.04 0.95 0.00 0.00 -0.03 0.00 0.00 54.58 55.55 1mwa n ASN 17 Cb 0.56 -0.79 0.00 0.00 -0.61 0.00 0.00 39.78 38.95 1mwa n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1mwa n GLY 18 N 1.52 0.90 3.36 7.41 0.00 0.12 -4.98 105.19 113.51 1mwa n GLY 18 Ca 0.16 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.81 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 -0.09 3.22 -0.11 1.61 -0.14 -0.16 -4.94 119.74 119.13 1mwa s LYS 19 Ca 0.00 -0.77 -0.32 0.00 -1.36 0.00 0.00 55.97 53.52 1mwa s LYS 19 Cb 0.00 -3.34 -0.10 0.00 -1.68 0.00 0.00 37.83 32.72 1mwa s LYS 19 CO 0.00 -0.38 2.01 -2.30 -0.76 0.00 0.00 175.35 173.92 1mwa n PRO 20 N 4.87 2.21 0.00 -1.68 -0.02 -1.26 -3.83 135.00 135.30 1mwa n PRO 20 Ca -0.15 0.77 0.00 0.00 -2.02 0.00 0.00 63.50 62.09 1mwa n PRO 20 Cb 0.49 -2.84 0.00 0.00 -0.02 0.00 0.00 33.50 31.13 1mwa n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1mwa n ASN 21 N 8.19 0.00 -3.28 2.55 5.15 0.53 -4.92 115.26 123.47 1mwa n ASN 21 Ca 0.25 0.00 -0.05 0.00 -0.60 0.00 0.00 54.58 54.18 1mwa n ASN 21 Cb 0.35 0.00 -0.05 0.00 -0.53 0.00 0.00 39.78 39.54 1mwa n ASN 21 CO 0.00 0.00 0.00 -0.63 1.40 0.00 0.00 177.26 178.03 1mwa s ILE 22 N 4.02 -0.73 0.56 -1.44 1.09 -1.26 -3.54 121.20 119.91 1mwa s ILE 22 Ca 0.00 -0.10 -0.17 0.00 -1.10 0.00 0.00 60.65 59.29 1mwa s ILE 22 Cb 0.00 -0.91 -0.05 0.00 -1.06 0.00 0.00 42.46 40.44 1mwa s ILE 22 CO 0.00 -0.12 1.04 -0.22 -0.10 0.00 0.00 174.94 175.54 1mwa s LEU 23 N 2.64 3.57 0.06 2.97 2.96 -0.83 -2.93 118.68 127.12 1mwa s LEU 23 Ca 0.14 1.80 0.03 0.00 -0.22 0.00 0.00 54.13 55.88 1mwa s LEU 23 Cb -0.14 -4.53 -0.03 0.00 0.50 0.00 0.00 46.19 41.99 1mwa s LEU 23 CO -0.21 -1.01 -0.10 0.20 -1.32 0.00 0.00 176.35 173.91 1mwa s ASN 24 N -2.70 1.17 -0.23 3.68 0.01 0.03 -2.80 114.94 114.10 1mwa s ASN 24 Ca 0.63 -0.61 -0.04 0.00 -0.71 0.00 0.00 52.86 52.14 1mwa s ASN 24 Cb -0.15 0.01 0.09 0.00 0.41 0.00 0.00 41.25 41.61 1mwa s ASN 24 CO 0.33 -0.18 0.18 0.00 -1.51 0.00 0.00 177.10 175.92 1mwa s TYR 26 N 2.22 3.20 -0.11 0.00 5.04 -0.61 -0.13 117.35 126.96 1mwa s TYR 26 Ca 0.07 -0.56 -0.02 0.00 -2.44 0.00 0.00 57.07 54.12 1mwa s TYR 26 Cb -0.16 -2.39 -0.03 0.00 0.35 0.00 0.00 41.96 39.74 1mwa s TYR 26 CO -0.22 -0.46 -0.03 0.08 -1.34 0.00 0.00 175.55 173.58 1mwa s VAL 27 N 1.63 4.03 0.24 3.14 1.01 -0.76 -1.90 120.40 127.78 1mwa s VAL 27 Ca 0.05 -0.34 -0.11 0.00 0.00 0.00 0.00 61.98 61.58 1mwa s VAL 27 Cb -0.17 -2.71 -0.01 0.00 0.00 0.00 0.00 36.38 33.49 1mwa s VAL 27 CO 0.07 0.56 0.43 0.42 0.00 0.00 0.00 175.10 176.58 1mwa s THR 28 N -0.39 0.00 -1.50 3.92 -4.23 0.39 -2.59 115.64 111.23 1mwa s THR 28 Ca 0.07 -1.48 -0.04 0.00 -1.18 0.00 0.00 61.69 59.05 1mwa s THR 28 Cb -0.12 -2.22 0.00 0.00 1.34 0.00 0.00 72.50 71.50 1mwa s THR 28 CO 0.02 -0.01 0.59 0.00 -0.54 0.00 0.00 174.62 174.68 1mwa n GLN 29 N -0.36 -4.72 -4.76 3.99 6.02 -1.23 0.85 117.38 117.17 1mwa n GLN 29 Ca -0.01 0.88 -0.33 0.00 -0.01 0.00 0.00 57.00 57.52 1mwa n GLN 29 Cb 0.62 -5.67 -0.07 0.00 1.02 0.00 0.00 30.24 26.14 1mwa n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 177.06 175.46 1mwa s PHE 30 N -3.16 1.78 0.00 1.08 -0.12 -1.25 -4.34 117.98 111.98 1mwa s PHE 30 Ca 0.29 -0.99 0.00 0.00 -0.05 0.00 0.00 56.93 56.18 1mwa s PHE 30 Cb -0.13 -1.60 0.00 0.00 -0.63 0.00 0.00 43.02 40.66 1mwa s PHE 30 CO 0.36 0.19 0.00 1.58 -0.05 0.00 0.00 175.22 177.30 1mwa n HIS 31 N -1.31 0.00 -0.77 3.49 -0.00 -1.25 -2.48 115.22 112.90 1mwa n HIS 31 Ca -0.21 0.00 -0.33 0.00 0.46 0.00 0.00 57.72 57.64 1mwa n HIS 31 Cb 0.67 0.00 0.13 0.00 -0.12 0.00 0.00 29.99 30.67 1mwa n HIS 31 CO 0.00 0.00 0.00 -2.30 0.46 0.00 0.00 176.34 174.50 1mwa n PRO 32 N -0.76 -0.79 0.17 1.57 -0.02 -1.26 -1.75 135.00 132.16 1mwa n PRO 32 Ca 0.00 -0.20 0.01 0.00 -2.02 0.00 0.00 63.50 61.29 1mwa n PRO 32 Cb 0.00 -1.69 0.31 0.00 -0.02 0.00 0.00 33.50 32.09 1mwa n PRO 32 CO 0.00 0.00 0.00 -1.00 1.98 0.00 0.00 175.50 176.48 1mwa h PRO 33 N -1.70 0.00 -6.95 0.52 0.13 -1.99 -3.46 132.00 118.55 1mwa h PRO 33 Ca -0.47 -0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.13 1mwa h PRO 33 Cb 1.32 -0.00 0.08 0.00 0.13 0.00 0.00 31.00 32.53 1mwa h PRO 33 CO 0.34 0.44 0.60 -3.38 -0.23 0.00 0.00 178.00 175.78 1mwa s HIS 34 N -4.04 2.80 -0.18 1.56 -3.43 -1.26 -5.02 115.29 105.72 1mwa s HIS 34 Ca -0.02 1.42 -0.20 0.00 -0.80 0.00 0.00 55.06 55.45 1mwa s HIS 34 Cb 0.14 -3.66 0.05 0.00 -1.43 0.00 0.00 32.58 27.69 1mwa s HIS 34 CO 0.74 -2.09 0.55 -1.50 -2.00 0.00 0.00 174.74 170.43 1mwa s ILE 35 N -1.28 0.00 -0.36 -5.38 1.10 -1.26 -5.01 121.20 109.00 1mwa s ILE 35 Ca 0.58 -0.03 -0.13 0.00 -0.51 0.00 0.00 60.65 60.55 1mwa s ILE 35 Cb -0.37 -0.78 -0.00 0.00 0.15 0.00 0.00 42.46 41.45 1mwa s ILE 35 CO 0.48 -0.02 0.26 -0.70 -2.11 0.00 0.00 174.94 172.85 1mwa s GLU 36 N 0.05 3.30 -0.01 3.50 2.56 -1.26 -5.06 118.70 121.78 1mwa s GLU 36 Ca -0.02 -0.78 -0.01 0.00 0.00 0.00 0.00 54.97 54.16 1mwa s GLU 36 Cb -0.04 -3.86 0.01 0.00 2.00 0.00 0.00 34.13 32.25 1mwa s GLU 36 CO 0.02 -0.55 0.03 0.96 -0.56 0.00 0.00 175.26 175.16 1mwa s ILE 37 N 1.70 -0.02 -0.14 -3.70 -4.36 -1.26 -3.40 121.20 110.03 1mwa s ILE 37 Ca 0.06 0.06 -0.11 0.00 -0.26 0.00 0.00 60.65 60.39 1mwa s ILE 37 Cb -0.18 -0.06 0.04 0.00 1.25 0.00 0.00 42.46 43.51 1mwa s ILE 37 CO 0.10 0.02 0.35 0.00 0.24 0.00 0.00 174.94 175.66 1mwa s GLN 38 N 0.30 0.39 -0.48 0.37 0.00 -1.15 -5.03 119.66 114.05 1mwa s GLN 38 Ca -0.02 0.54 -0.19 0.00 -0.00 0.00 0.00 55.36 55.68 1mwa s GLN 38 Cb -0.03 0.14 0.05 0.00 0.00 0.00 0.00 33.01 33.17 1mwa s GLN 38 CO -0.01 -0.07 0.60 -1.64 0.00 0.00 0.00 175.29 174.17 1mwa s MET 39 N 0.45 3.14 0.00 9.60 -1.94 -1.26 -2.71 119.30 126.58 1mwa s MET 39 Ca -0.02 -0.80 0.00 0.00 -1.71 0.00 0.00 55.69 53.16 1mwa s MET 39 Cb -0.04 -4.06 0.00 0.00 2.01 0.00 0.00 34.83 32.74 1mwa s MET 39 CO -0.02 -1.13 0.00 1.28 -0.01 0.00 0.00 175.02 175.14 1mwa n LEU 40 N 6.09 0.00 0.00 -0.03 4.32 -0.26 -1.18 117.00 125.94 1mwa n LEU 40 Ca -0.06 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 55.93 1mwa n LEU 40 Cb 0.46 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.26 1mwa n LEU 40 CO 0.53 -0.05 0.00 1.17 -1.22 0.00 0.00 177.39 177.82 1mwa n LYS 41 N 0.00 0.00 -0.75 3.23 4.81 -1.25 -4.43 118.16 119.76 1mwa n LYS 41 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 1mwa n LYS 41 Cb 0.00 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.05 1mwa n LYS 41 CO 0.00 0.00 0.00 0.09 1.17 0.00 0.00 177.40 178.66 1mwa n ASN 42 N 0.00 0.00 0.00 3.14 3.02 -0.97 -3.64 115.26 116.81 1mwa n ASN 42 Ca 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.55 1mwa n ASN 42 Cb 0.00 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.17 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 -2.00 1.24 3.55 7.41 0.00 -1.26 -5.05 105.19 109.07 1mwa n GLY 43 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.61 1mwa n GLY 43 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1mwa s LYS 44 N -0.02 3.28 -0.42 1.61 -2.85 -1.24 -4.95 119.74 115.14 1mwa s LYS 44 Ca 0.00 -0.46 -0.45 0.00 -1.00 0.00 0.00 55.97 54.06 1mwa s LYS 44 Cb 0.00 -4.45 -0.19 0.00 -2.06 0.00 0.00 37.83 31.13 1mwa s LYS 44 CO 0.00 -2.15 1.65 1.63 0.10 0.00 0.00 175.35 176.58 1mwa n LYS 45 N 9.21 0.39 -1.85 1.78 5.02 -1.26 -3.96 118.16 127.49 1mwa n LYS 45 Ca 0.10 0.14 -0.39 0.00 -2.02 0.00 0.00 58.31 56.14 1mwa n LYS 45 Cb 0.49 -1.71 0.02 0.00 -0.02 0.00 0.00 35.03 33.82 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 3.19 2.21 0.00 -0.18 1.01 -0.33 -4.96 121.20 122.13 1mwa s ILE 46 Ca 1.03 0.17 0.00 0.00 0.00 0.00 0.00 60.65 61.85 1mwa s ILE 46 Cb -1.35 -3.09 0.00 0.00 0.01 0.00 0.00 42.46 38.02 1mwa s ILE 46 CO 0.76 0.01 0.57 -2.65 0.00 0.00 0.00 174.94 173.63 1mwa n PRO 47 N -0.46 0.00 -2.64 2.79 -0.02 -1.26 -4.56 135.00 128.85 1mwa n PRO 47 Ca 0.07 0.22 -0.42 0.00 -2.02 0.00 0.00 63.50 61.35 1mwa n PRO 47 Cb 0.43 -1.11 -0.03 0.00 -0.02 0.00 0.00 33.50 32.77 1mwa n PRO 47 CO 0.00 0.00 0.00 0.15 1.98 0.00 0.00 175.50 177.63 1mwa s LYS 48 N -1.56 3.20 -0.74 -0.52 1.02 -1.26 -4.88 119.74 115.00 1mwa s LYS 48 Ca 0.00 -0.50 -0.00 0.00 0.02 0.00 0.00 55.97 55.49 1mwa s LYS 48 Cb 0.00 -4.29 0.38 0.00 -0.52 0.00 0.00 37.83 33.40 1mwa s LYS 48 CO 0.00 -2.05 1.84 1.33 -0.92 0.00 0.00 175.35 175.55 1mwa n VAL 49 N 6.27 3.35 -1.00 3.17 0.24 -1.26 -4.66 118.33 124.44 1mwa n VAL 49 Ca 0.04 -4.26 -0.32 0.00 -2.04 0.00 0.00 64.34 57.76 1mwa n VAL 49 Cb 0.48 -1.23 0.02 0.00 -1.47 0.00 0.00 33.84 31.63 1mwa n VAL 49 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 1mwa n GLU 50 N -0.58 0.00 -3.79 7.34 1.02 -1.22 -4.48 120.64 118.93 1mwa n GLU 50 Ca 0.52 0.00 -0.03 0.00 -0.02 0.00 0.00 57.16 57.63 1mwa n GLU 50 Cb 0.38 -0.84 0.00 0.00 -0.02 0.00 0.00 31.44 30.95 1mwa n GLU 50 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1mwa s MET 51 N -1.07 1.14 0.56 3.49 0.23 -1.26 -2.07 119.30 120.31 1mwa s MET 51 Ca 0.44 -0.68 -0.09 0.00 -1.03 0.00 0.00 55.69 54.33 1mwa s MET 51 Cb -0.35 0.36 0.14 0.00 -1.53 0.00 0.00 34.83 33.45 1mwa s MET 51 CO 0.60 -0.53 0.54 -1.13 -2.03 0.00 0.00 175.02 172.47 1mwa n SER 52 N -0.77 -1.26 -1.11 -1.18 3.41 -1.23 -5.07 113.62 106.40 1mwa n SER 52 Ca -0.05 -0.88 0.00 0.00 -0.26 0.00 0.00 58.87 57.68 1mwa n SER 52 Cb 0.60 -0.48 0.00 0.00 -0.26 0.00 0.00 64.21 64.08 1mwa n SER 52 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 1mwa n ASP 53 N -3.81 0.00 -4.13 4.04 9.92 -1.26 -4.94 116.55 116.37 1mwa n ASP 53 Ca 0.07 0.00 -0.31 0.00 -0.53 0.00 0.00 54.79 54.02 1mwa n ASP 53 Cb 0.28 0.00 -0.17 0.00 -0.64 0.00 0.00 41.12 40.59 1mwa n ASP 53 CO 0.00 0.00 0.00 -0.32 0.13 0.00 0.00 177.20 177.01 1mwa s MET 54 N 1.82 2.72 -0.06 -1.24 -2.45 -1.26 -4.79 119.30 114.04 1mwa s MET 54 Ca 0.00 -0.74 -0.03 0.00 -1.25 0.00 0.00 55.69 53.67 1mwa s MET 54 Cb 0.00 -2.22 0.03 0.00 1.25 0.00 0.00 34.83 33.89 1mwa s MET 54 CO 0.00 -0.03 0.14 -1.12 1.05 0.00 0.00 175.02 175.06 1mwa s SER 55 N 0.87 -0.11 0.05 1.11 0.01 -1.25 -5.07 113.70 109.31 1mwa s SER 55 Ca -0.07 0.28 0.04 0.00 1.31 0.00 0.00 55.95 57.51 1mwa s SER 55 Cb -0.15 0.19 -0.04 0.00 0.21 0.00 0.00 66.02 66.23 1mwa s SER 55 CO -0.01 -0.13 -0.05 0.72 0.41 0.00 0.00 173.24 174.18 1mwa s PHE 56 N 1.00 2.91 0.00 2.43 -0.12 -1.26 -1.68 117.98 121.26 1mwa s PHE 56 Ca -0.08 -0.05 0.00 0.00 -0.05 0.00 0.00 56.93 56.75 1mwa s PHE 56 Cb -0.10 -1.55 0.00 0.00 -0.63 0.00 0.00 43.02 40.74 1mwa s PHE 56 CO -0.05 0.43 0.00 -1.13 -0.05 0.00 0.00 175.22 174.42 1mwa n SER 57 N 1.02 0.00 -0.09 1.98 3.41 0.21 -4.94 113.62 115.21 1mwa n SER 57 Ca -0.13 0.00 -0.11 0.00 -0.26 0.00 0.00 58.87 58.37 1mwa n SER 57 Cb 0.52 0.00 -0.15 0.00 -0.26 0.00 0.00 64.21 64.32 1mwa n SER 57 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 1mwa n LYS 58 N 0.00 0.68 0.00 4.33 5.02 -1.26 -4.22 118.16 122.70 1mwa n LYS 58 Ca 0.00 0.06 0.08 0.00 -2.02 0.00 0.00 58.31 56.43 1mwa n LYS 58 Cb 0.00 -1.57 0.44 0.00 -0.02 0.00 0.00 35.03 33.89 1mwa n LYS 58 CO 0.00 0.00 0.00 -0.40 -0.52 0.00 0.00 177.40 176.48 1mwa n ASP 59 N -2.85 0.00 0.00 4.39 5.75 -1.26 -4.81 116.55 117.78 1mwa n ASP 59 Ca -0.31 -0.12 0.00 0.00 -0.01 0.00 0.00 54.79 54.34 1mwa n ASP 59 Cb 1.13 -0.20 0.00 0.00 -1.03 0.00 0.00 41.12 41.02 1mwa n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1mwa n TRP 60 N -1.20 0.00 -1.95 2.11 7.02 -1.26 -5.10 117.44 117.07 1mwa n TRP 60 Ca 0.09 0.00 -0.36 0.00 -1.02 0.00 0.00 57.50 56.21 1mwa n TRP 60 Cb 0.11 0.00 0.04 0.00 -2.42 0.00 0.00 31.31 29.04 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 -1.35 5.11 0.36 -0.99 1.04 -1.26 -4.62 113.70 111.98 1mwa s SER 61 Ca 0.00 2.47 -0.01 0.00 0.48 0.00 0.00 55.95 58.89 1mwa s SER 61 Cb 0.00 -2.61 -0.04 0.00 0.10 0.00 0.00 66.02 63.48 1mwa s SER 61 CO 0.00 -1.66 0.58 -0.36 0.98 0.00 0.00 173.24 172.78 1mwa s PHE 62 N -1.52 3.51 -0.25 5.02 0.40 -1.04 0.65 117.98 124.75 1mwa s PHE 62 Ca 0.78 0.45 -0.12 0.00 -0.60 0.00 0.00 56.93 57.44 1mwa s PHE 62 Cb -0.33 -1.98 0.09 0.00 0.51 0.00 0.00 43.02 41.32 1mwa s PHE 62 CO 0.36 0.08 0.59 1.52 0.70 0.00 0.00 175.22 178.46 1mwa s TYR 63 N -2.34 -1.01 0.09 0.36 -0.85 -0.67 -3.50 117.35 109.42 1mwa s TYR 63 Ca 0.41 1.94 0.05 0.00 -0.52 0.00 0.00 57.07 58.95 1mwa s TYR 63 Cb -0.10 0.56 -0.03 0.00 0.38 0.00 0.00 41.96 42.77 1mwa s TYR 63 CO 0.36 -0.52 -0.12 -1.50 -1.52 0.00 0.00 175.55 172.25 1mwa s ILE 64 N 2.05 1.05 -0.04 -3.49 2.07 -1.07 -3.90 121.20 117.89 1mwa s ILE 64 Ca -0.08 -1.49 0.06 0.00 -1.41 0.00 0.00 60.65 57.73 1mwa s ILE 64 Cb -0.08 -1.23 -0.01 0.00 0.13 0.00 0.00 42.46 41.26 1mwa s ILE 64 CO -0.17 -0.39 -0.22 -0.22 -1.91 0.00 0.00 174.94 172.02 1mwa s LEU 65 N -2.12 2.02 -0.08 8.50 2.96 -1.26 -1.83 118.68 126.86 1mwa s LEU 65 Ca 0.02 -0.43 0.02 0.00 -0.22 0.00 0.00 54.13 53.52 1mwa s LEU 65 Cb -0.06 -1.18 -0.02 0.00 0.50 0.00 0.00 46.19 45.42 1mwa s LEU 65 CO 0.02 0.23 -0.13 0.00 -1.32 0.00 0.00 176.35 175.14 1mwa s ALA 66 N -0.25 2.66 -0.08 5.97 0.00 0.81 -3.56 121.76 127.30 1mwa s ALA 66 Ca 0.01 -0.94 -0.04 0.00 0.00 0.00 0.00 51.96 51.00 1mwa s ALA 66 Cb -0.11 -1.08 0.04 0.00 0.00 0.00 0.00 23.12 21.98 1mwa s ALA 66 CO 0.01 0.43 0.18 -3.38 0.00 0.00 0.00 175.76 173.01 1mwa s HIS 67 N -0.30 -0.23 -0.06 0.00 -3.43 -0.88 -0.16 115.29 110.23 1mwa s HIS 67 Ca 0.03 0.62 0.06 0.00 -0.80 0.00 0.00 55.06 54.96 1mwa s HIS 67 Cb -0.13 -0.07 -0.01 0.00 -1.43 0.00 0.00 32.58 30.94 1mwa s HIS 67 CO 0.03 -0.21 -0.25 0.95 -2.00 0.00 0.00 174.74 173.25 1mwa s THR 68 N 1.46 2.05 0.92 -5.38 -4.23 -1.12 -3.45 115.64 105.90 1mwa s THR 68 Ca -0.07 -1.06 -0.12 0.00 -1.18 0.00 0.00 61.69 59.26 1mwa s THR 68 Cb -0.11 -1.74 0.08 0.00 1.34 0.00 0.00 72.50 72.07 1mwa s THR 68 CO -0.07 0.57 0.73 -0.62 -0.54 0.00 0.00 174.62 174.69 1mwa n GLU 69 N 2.98 -0.32 0.00 3.99 -0.58 -1.26 -1.96 120.64 123.49 1mwa n GLU 69 Ca -0.18 -0.04 0.00 0.00 -0.42 0.00 0.00 57.16 56.53 1mwa n GLU 69 Cb 0.52 -2.08 0.00 0.00 -0.57 0.00 0.00 31.44 29.31 1mwa n GLU 69 CO 0.00 0.00 0.00 1.97 -0.48 0.00 0.00 177.13 178.62 1mwa n PHE 70 N -3.80 0.00 -3.99 -0.32 -1.74 -1.23 -4.74 117.46 101.63 1mwa n PHE 70 Ca 0.09 0.00 -0.31 0.00 -0.56 0.00 0.00 57.45 56.67 1mwa n PHE 70 Cb 0.53 0.00 -0.15 0.00 1.52 0.00 0.00 39.48 41.37 1mwa n PHE 70 CO 0.00 0.00 0.00 0.99 -0.56 0.00 0.00 176.76 177.19 1mwa s THR 71 N -2.00 1.82 0.51 1.97 2.01 -1.26 0.20 115.64 118.89 1mwa s THR 71 Ca 0.00 -1.46 -0.23 0.00 0.31 0.00 0.00 61.69 60.31 1mwa s THR 71 Cb 0.00 -2.04 -0.06 0.00 0.01 0.00 0.00 72.50 70.41 1mwa s THR 71 CO 0.00 -0.12 1.33 -2.16 -0.69 0.00 0.00 174.62 172.98 1mwa s PRO 72 N 1.25 3.35 0.35 4.92 0.04 -1.25 -4.69 135.00 138.97 1mwa s PRO 72 Ca -0.06 2.17 0.04 0.00 0.04 0.00 0.00 61.00 63.19 1mwa s PRO 72 Cb -0.19 -2.35 -0.06 0.00 0.04 0.00 0.00 34.50 31.94 1mwa s PRO 72 CO -0.06 -1.00 0.07 0.99 0.04 0.00 0.00 177.00 177.03 1mwa s THR 73 N -1.33 1.13 -0.33 1.26 2.01 -1.26 0.11 115.64 117.23 1mwa s THR 73 Ca 0.68 -2.00 0.23 0.00 0.31 0.00 0.00 61.69 60.91 1mwa s THR 73 Cb -0.39 -2.71 -0.09 0.00 0.01 0.00 0.00 72.50 69.33 1mwa s THR 73 CO 0.46 0.00 0.95 -1.84 -0.69 0.00 0.00 174.62 173.51 1mwa n GLU 74 N -0.76 0.51 0.00 4.92 -0.00 -1.26 -4.23 120.64 119.82 1mwa n GLU 74 Ca -0.04 0.03 0.11 0.00 -0.00 0.00 0.00 57.16 57.26 1mwa n GLU 74 Cb 0.66 -1.70 -0.12 0.00 -0.00 0.00 0.00 31.44 30.29 1mwa n GLU 74 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.13 174.76 1mwa n THR 75 N -2.37 0.06 -2.98 3.84 5.66 -1.26 -4.97 114.28 112.26 1mwa n THR 75 Ca 0.00 -0.33 -0.37 0.00 -3.05 0.00 0.00 64.05 60.30 1mwa n THR 75 Cb 0.51 0.29 -0.06 0.00 -1.55 0.00 0.00 70.33 69.52 1mwa n THR 75 CO 0.00 0.00 0.00 -1.81 -3.05 0.00 0.00 175.07 170.21 1mwa s ASP 76 N -4.05 7.23 -0.61 1.09 1.01 -1.26 -5.04 116.67 115.04 1mwa s ASP 76 Ca -0.01 1.60 0.01 0.00 0.71 0.00 0.00 52.55 54.85 1mwa s ASP 76 Cb 0.14 -2.49 0.15 0.00 1.01 0.00 0.00 42.92 41.74 1mwa s ASP 76 CO 0.88 0.06 0.39 0.42 0.21 0.00 0.00 175.17 177.13 1mwa s THR 77 N -1.43 3.19 0.20 -1.27 -4.23 -1.26 -4.84 115.64 106.00 1mwa s THR 77 Ca 0.43 -3.33 -0.30 0.00 -1.18 0.00 0.00 61.69 57.31 1mwa s THR 77 Cb -0.19 -3.12 -0.08 0.00 1.34 0.00 0.00 72.50 70.45 1mwa s THR 77 CO 0.23 -0.87 1.08 -0.31 -0.54 0.00 0.00 174.62 174.22 1mwa s TYR 78 N -0.41 3.63 0.30 3.99 1.51 -1.26 -2.29 117.35 122.81 1mwa s TYR 78 Ca 0.19 1.65 0.04 0.00 -1.01 0.00 0.00 57.07 57.94 1mwa s TYR 78 Cb -0.20 -3.25 -0.03 0.00 -0.11 0.00 0.00 41.96 38.37 1mwa s TYR 78 CO -0.04 -0.49 0.26 0.00 -1.11 0.00 0.00 175.55 174.17 1mwa s ALA 79 N -0.51 1.57 -0.03 3.71 0.00 -1.26 -0.55 121.76 124.69 1mwa s ALA 79 Ca 0.48 -1.92 0.00 0.00 0.00 0.00 0.00 51.96 50.52 1mwa s ALA 79 Cb -0.30 1.43 0.02 0.00 0.00 0.00 0.00 23.12 24.28 1mwa s ALA 79 CO 0.36 -0.66 0.00 0.00 0.00 0.00 0.00 175.76 175.46 1mwa s ARG 81 N 0.93 1.99 -0.04 0.00 3.52 -1.10 -0.88 118.95 123.36 1mwa s ARG 81 Ca -0.09 -0.84 -0.08 0.00 -0.13 0.00 0.00 55.73 54.59 1mwa s ARG 81 Cb -0.13 -1.87 0.01 0.00 -1.56 0.00 0.00 34.95 31.40 1mwa s ARG 81 CO -0.02 0.48 0.19 0.14 -0.81 0.00 0.00 175.30 175.28 1mwa s VAL 82 N -0.47 0.03 -0.12 7.11 -7.23 -1.22 -2.94 120.40 115.57 1mwa s VAL 82 Ca 0.07 -0.26 0.02 0.00 -1.81 0.00 0.00 61.98 59.99 1mwa s VAL 82 Cb -0.10 -0.36 0.01 0.00 0.56 0.00 0.00 36.38 36.50 1mwa s VAL 82 CO -0.00 -0.14 -0.18 -0.75 -0.31 0.00 0.00 175.10 173.72 1mwa s LYS 83 N -0.49 2.54 -0.03 4.82 2.36 -1.22 -3.00 119.74 124.71 1mwa s LYS 83 Ca -0.06 -0.68 0.02 0.00 -2.55 0.00 0.00 55.97 52.71 1mwa s LYS 83 Cb -0.04 -2.11 0.01 0.00 -1.05 0.00 0.00 37.83 34.64 1mwa s LYS 83 CO 0.01 -0.05 -0.09 -1.58 1.55 0.00 0.00 175.35 175.19 1mwa s HIS 84 N 0.94 0.98 -0.76 4.03 2.46 -1.26 -4.32 115.29 117.36 1mwa s HIS 84 Ca -0.06 -0.26 0.00 0.00 0.47 0.00 0.00 55.06 55.21 1mwa s HIS 84 Cb -0.15 -0.71 0.00 0.00 -0.13 0.00 0.00 32.58 31.59 1mwa s HIS 84 CO -0.02 -0.12 0.77 -0.25 -2.47 0.00 0.00 174.74 172.65 1mwa n ASP 85 N 3.39 0.00 0.17 9.88 9.92 -1.26 0.18 116.55 138.84 1mwa n ASP 85 Ca -0.19 0.29 0.07 0.00 -0.53 0.00 0.00 54.79 54.44 1mwa n ASP 85 Cb 0.54 -0.29 0.09 0.00 -0.64 0.00 0.00 41.12 40.81 1mwa n ASP 85 CO 0.00 0.00 0.00 -1.28 0.13 0.00 0.00 177.20 176.05 1mwa h SER 86 N 0.00 0.00 -3.57 -2.24 0.87 -1.91 -3.39 113.55 103.32 1mwa h SER 86 Ca 0.00 0.00 -0.61 0.00 -1.23 0.00 0.00 61.79 59.95 1mwa h SER 86 Cb 0.29 0.00 -0.40 0.00 -0.44 0.00 0.00 62.40 61.84 1mwa h SER 86 CO 0.00 0.24 -0.73 0.00 -0.53 0.00 0.00 176.83 175.81 1mwa s MET 87 N -3.10 1.28 0.29 2.24 0.00 0.48 -4.74 119.30 115.75 1mwa s MET 87 Ca 0.05 -1.88 0.02 0.00 0.00 0.00 0.00 55.69 53.87 1mwa s MET 87 Cb 0.06 -2.48 0.71 0.00 0.00 0.00 0.00 34.83 33.12 1mwa s MET 87 CO 0.71 -1.10 1.63 0.00 0.00 0.00 0.00 175.02 176.27 1mwa h ALA 88 N 7.06 1.23 -2.95 3.16 0.00 -1.77 -3.35 119.26 122.64 1mwa h ALA 88 Ca -0.05 0.25 -0.63 0.00 0.00 0.00 0.00 54.91 54.48 1mwa h ALA 88 Cb 0.95 0.38 -0.16 0.00 0.00 0.00 0.00 17.79 18.96 1mwa h ALA 88 CO 0.51 -0.50 -0.47 -1.21 0.00 0.00 0.00 179.25 177.58 1mwa s GLU 89 N -5.95 4.01 1.02 0.00 0.41 -1.26 -4.96 118.70 111.98 1mwa s GLU 89 Ca -0.12 -0.24 -0.22 0.00 -0.41 0.00 0.00 54.97 53.98 1mwa s GLU 89 Cb 0.26 -3.61 -0.09 0.00 -1.78 0.00 0.00 34.13 28.91 1mwa s GLU 89 CO 0.77 -0.09 -0.83 -2.30 -0.49 0.00 0.00 175.26 172.33 1mwa n PRO 90 N 4.76 -0.42 -3.71 0.39 -0.02 -1.26 -4.97 135.00 129.77 1mwa n PRO 90 Ca -0.14 -0.11 -0.25 0.00 -2.02 0.00 0.00 63.50 60.98 1mwa n PRO 90 Cb 0.52 -1.26 -0.17 0.00 -0.02 0.00 0.00 33.50 32.57 1mwa n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1mwa s LYS 91 N -2.52 0.41 -0.04 -0.52 2.20 -1.16 -5.07 119.74 113.03 1mwa s LYS 91 Ca 0.44 -0.05 0.01 0.00 -0.36 0.00 0.00 55.97 56.01 1mwa s LYS 91 Cb -0.04 -1.43 -0.03 0.00 -1.51 0.00 0.00 37.83 34.82 1mwa s LYS 91 CO 0.70 -0.49 -0.04 -0.08 -0.36 0.00 0.00 175.35 175.08 1mwa s THR 92 N 2.00 3.87 -0.14 3.43 -1.32 -1.26 -3.40 115.64 118.83 1mwa s THR 92 Ca 0.03 -0.53 0.01 0.00 -1.21 0.00 0.00 61.69 59.98 1mwa s THR 92 Cb -0.14 -2.64 0.02 0.00 -1.51 0.00 0.00 72.50 68.23 1mwa s THR 92 CO -0.07 0.51 -0.14 -0.69 -2.21 0.00 0.00 174.62 172.03 1mwa s VAL 93 N -0.91 1.51 0.33 5.08 1.01 -0.06 -4.99 120.40 122.35 1mwa s VAL 93 Ca 0.15 -0.60 -0.14 0.00 0.00 0.00 0.00 61.98 61.38 1mwa s VAL 93 Cb -0.11 -1.41 -0.09 0.00 0.00 0.00 0.00 36.38 34.77 1mwa s VAL 93 CO 0.04 0.45 0.73 -0.31 0.00 0.00 0.00 175.10 176.01 1mwa s TYR 94 N 1.39 3.39 0.01 5.22 1.51 -1.26 -0.65 117.35 126.96 1mwa s TYR 94 Ca 0.02 1.17 -0.30 0.00 -1.01 0.00 0.00 57.07 56.95 1mwa s TYR 94 Cb -0.13 -2.50 -0.03 0.00 -0.11 0.00 0.00 41.96 39.18 1mwa s TYR 94 CO -0.08 0.08 1.01 -0.46 -1.11 0.00 0.00 175.55 174.99 1mwa s TRP 95 N -2.02 3.62 -0.21 2.71 -0.00 0.29 -4.86 118.94 118.48 1mwa s TRP 95 Ca 0.53 1.64 0.01 0.00 -0.00 0.00 0.00 56.10 58.28 1mwa s TRP 95 Cb -0.10 -3.17 0.03 0.00 -0.00 0.00 0.00 33.47 30.23 1mwa s TRP 95 CO 0.19 -0.21 -0.15 0.34 -0.00 0.00 0.00 176.95 177.12 1mwa s ASP 96 N 1.02 3.60 0.59 5.86 -1.08 -1.26 -4.82 116.67 120.58 1mwa s ASP 96 Ca 0.53 -0.79 0.29 0.00 -0.52 0.00 0.00 52.55 52.06 1mwa s ASP 96 Cb -0.22 -1.53 1.64 0.00 -1.46 0.00 0.00 42.92 41.34 1mwa s ASP 96 CO 0.28 -0.05 2.09 0.03 0.52 0.00 0.00 175.17 178.04 1mwa h ARG 97 N 7.93 0.00 -0.44 4.34 3.08 -1.96 -1.31 114.38 126.02 1mwa h ARG 97 Ca -0.39 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.66 1mwa h ARG 97 Cb 1.12 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.17 1mwa h ARG 97 CO 0.60 0.00 0.00 -0.25 -1.07 0.00 0.00 179.97 179.25 1mwa n ASP 98 N -3.81 2.42 0.00 7.04 8.00 -1.26 -4.96 116.55 123.97 1mwa n ASP 98 Ca 0.02 -1.98 0.00 0.00 0.71 0.00 0.00 54.79 53.54 1mwa n ASP 98 Cb 0.34 -0.29 0.00 0.00 -0.02 0.00 0.00 41.12 41.15 1mwa n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04