#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f2u s LYS 2 N 0.00 0.25 0.16 2.12 2.20 -0.37 -5.00 119.74 119.09 1f2u s LYS 2 Ca 0.00 0.65 -0.23 0.00 -0.36 0.00 0.00 55.97 56.03 1f2u s LYS 2 Cb 0.00 -0.07 -0.08 0.00 -1.51 0.00 0.00 37.83 36.18 1f2u s LYS 2 CO 0.00 -0.18 0.72 -0.51 -0.36 0.00 0.00 175.35 175.02 1f2u s LEU 3 N 1.52 4.53 -0.05 5.43 1.43 -1.26 -1.12 118.68 129.16 1f2u s LEU 3 Ca -0.08 1.52 -0.10 0.00 -1.03 0.00 0.00 54.13 54.44 1f2u s LEU 3 Cb -0.10 -3.26 -0.03 0.00 0.03 0.00 0.00 46.19 42.82 1f2u s LEU 3 CO -0.10 0.19 -0.19 -0.62 0.23 0.00 0.00 176.35 175.86 1f2u n GLU 4 N 1.45 0.29 -3.87 1.70 1.02 -0.26 -4.58 120.64 116.40 1f2u n GLU 4 Ca -0.06 0.11 -0.11 0.00 -0.02 0.00 0.00 57.16 57.08 1f2u n GLU 4 Cb 0.50 -1.01 -0.11 0.00 -0.02 0.00 0.00 31.44 30.80 1f2u n GLU 4 CO 0.00 0.00 0.00 0.50 1.18 0.00 0.00 177.13 178.81 1f2u s ARG 5 N -2.49 0.33 -0.07 3.49 3.52 -1.03 0.10 118.95 122.80 1f2u s ARG 5 Ca -0.16 -0.20 0.03 0.00 -0.13 0.00 0.00 55.73 55.26 1f2u s ARG 5 Cb 0.02 0.14 0.01 0.00 -1.56 0.00 0.00 34.95 33.56 1f2u s ARG 5 CO 0.24 -0.07 -0.14 0.08 -0.81 0.00 0.00 175.30 174.59 1f2u s VAL 6 N -0.83 1.29 -0.14 7.11 1.01 0.15 -1.82 120.40 127.17 1f2u s VAL 6 Ca -0.09 -0.57 0.01 0.00 0.00 0.00 0.00 61.98 61.32 1f2u s VAL 6 Cb -0.05 -1.16 0.02 0.00 0.00 0.00 0.00 36.38 35.18 1f2u s VAL 6 CO 0.01 0.39 -0.14 -0.89 0.00 0.00 0.00 175.10 174.47 1f2u s THR 7 N 0.60 1.52 0.01 3.92 2.01 0.29 -0.83 115.64 123.16 1f2u s THR 7 Ca -0.15 -0.61 0.04 0.00 0.31 0.00 0.00 61.69 61.28 1f2u s THR 7 Cb -0.16 -1.42 -0.01 0.00 0.01 0.00 0.00 72.50 70.91 1f2u s THR 7 CO 0.05 0.45 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.60 1f2u s VAL 8 N 1.36 1.10 -0.04 3.82 1.01 -0.74 0.66 120.40 127.57 1f2u s VAL 8 Ca 0.02 -0.74 0.00 0.00 0.00 0.00 0.00 61.98 61.26 1f2u s VAL 8 Cb -0.13 -0.95 0.02 0.00 0.00 0.00 0.00 36.38 35.32 1f2u s VAL 8 CO -0.08 0.19 -0.02 -0.54 0.00 0.00 0.00 175.10 174.65 1f2u s LYS 9 N -0.63 0.60 -1.24 2.72 1.02 0.37 -1.26 119.74 121.32 1f2u s LYS 9 Ca 0.04 -0.01 -0.07 0.00 0.02 0.00 0.00 55.97 55.95 1f2u s LYS 9 Cb -0.06 -0.72 -0.01 0.00 -0.52 0.00 0.00 37.83 36.51 1f2u s LYS 9 CO 0.00 -0.13 0.72 0.09 -0.92 0.00 0.00 175.35 175.11 1f2u n ASN 10 N 4.24 -2.91 -3.97 2.83 5.03 -0.04 -0.49 115.26 119.96 1f2u n ASN 10 Ca -0.23 -0.89 -0.31 0.00 0.87 0.00 0.00 54.58 54.03 1f2u n ASN 10 Cb 0.51 -3.88 -0.15 0.00 -1.02 0.00 0.00 39.78 35.24 1f2u n ASN 10 CO 0.00 0.00 0.00 0.12 -1.83 0.00 0.00 177.26 175.55 1f2u s PHE 11 N -3.61 2.66 0.00 3.10 5.36 0.16 -1.82 117.98 123.82 1f2u s PHE 11 Ca 0.19 -1.97 0.00 0.00 -0.96 0.00 0.00 56.93 54.19 1f2u s PHE 11 Cb -0.06 -1.76 0.00 0.00 -0.34 0.00 0.00 43.02 40.87 1f2u s PHE 11 CO 0.83 -0.81 0.00 0.54 -1.46 0.00 0.00 175.22 174.31 1f2u n ARG 12 N 4.60 0.00 0.00 10.12 1.74 -0.39 -0.20 116.66 132.53 1f2u n ARG 12 Ca -0.11 0.00 0.12 0.00 -0.77 0.00 0.00 57.85 57.09 1f2u n ARG 12 Cb 0.43 0.00 0.56 0.00 -1.02 0.00 0.00 32.46 32.43 1f2u n ARG 12 CO 0.00 0.00 0.00 -1.13 -1.52 0.00 0.00 177.63 174.98 1f2u n SER 13 N 6.05 0.00 -4.64 0.55 3.41 -1.26 -4.45 113.62 113.28 1f2u n SER 13 Ca 0.00 0.20 -0.40 0.00 -0.26 0.00 0.00 58.87 58.40 1f2u n SER 13 Cb 0.00 -0.38 -0.06 0.00 -0.26 0.00 0.00 64.21 63.51 1f2u n SER 13 CO 0.00 0.00 0.00 -1.00 -0.16 0.00 0.00 175.04 173.88 1f2u s HIS 14 N -2.77 3.31 -0.25 7.33 3.76 0.73 -4.90 115.29 122.50 1f2u s HIS 14 Ca 0.18 0.87 -0.10 0.00 -0.15 0.00 0.00 55.06 55.86 1f2u s HIS 14 Cb 0.16 -2.84 -0.16 0.00 1.11 0.00 0.00 32.58 30.85 1f2u s HIS 14 CO 0.40 -0.28 -0.17 -1.13 -0.85 0.00 0.00 174.74 172.71 1f2u n SER 15 N 5.51 1.97 -3.15 1.40 3.41 -1.26 0.36 113.62 121.85 1f2u n SER 15 Ca -0.00 0.20 0.04 0.00 -0.26 0.00 0.00 58.87 58.84 1f2u n SER 15 Cb 0.49 -0.72 -0.00 0.00 -0.26 0.00 0.00 64.21 63.71 1f2u n SER 15 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1f2u s ASP 16 N -7.07 -1.30 0.08 4.04 -1.08 -1.25 -1.73 116.67 108.34 1f2u s ASP 16 Ca -0.35 0.31 0.07 0.00 -0.52 0.00 0.00 52.55 52.06 1f2u s ASP 16 Cb 0.11 1.89 -0.03 0.00 -1.46 0.00 0.00 42.92 43.43 1f2u s ASP 16 CO 0.57 -0.24 -0.18 -0.89 0.52 0.00 0.00 175.17 174.94 1f2u s THR 17 N 2.87 1.49 -0.05 1.71 2.01 -0.39 -5.01 115.64 118.26 1f2u s THR 17 Ca 0.14 -1.37 -0.02 0.00 0.31 0.00 0.00 61.69 60.76 1f2u s THR 17 Cb -0.10 -1.36 0.03 0.00 0.01 0.00 0.00 72.50 71.09 1f2u s THR 17 CO -0.23 -0.05 0.03 -0.69 -0.69 0.00 0.00 174.62 172.99 1f2u s VAL 18 N -1.09 0.10 -0.05 3.82 1.01 -1.26 -1.79 120.40 121.14 1f2u s VAL 18 Ca 0.04 0.30 0.06 0.00 0.00 0.00 0.00 61.98 62.38 1f2u s VAL 18 Cb -0.10 -0.31 -0.01 0.00 0.00 0.00 0.00 36.38 35.96 1f2u s VAL 18 CO 0.03 0.21 -0.23 -0.69 0.00 0.00 0.00 175.10 174.43 1f2u s VAL 19 N 2.08 1.85 -0.36 2.92 1.01 -0.01 -4.99 120.40 122.90 1f2u s VAL 19 Ca 0.05 -0.96 -0.02 0.00 0.00 0.00 0.00 61.98 61.05 1f2u s VAL 19 Cb -0.12 -1.56 0.08 0.00 0.00 0.00 0.00 36.38 34.78 1f2u s VAL 19 CO -0.04 0.52 0.11 -0.70 0.00 0.00 0.00 175.10 174.99 1f2u s GLU 20 N -0.16 2.18 0.30 2.72 2.12 -1.26 -0.68 118.70 123.92 1f2u s GLU 20 Ca -0.02 -1.57 -0.20 0.00 0.36 0.00 0.00 54.97 53.55 1f2u s GLU 20 Cb -0.12 -3.40 -0.09 0.00 0.26 0.00 0.00 34.13 30.77 1f2u s GLU 20 CO 0.03 -0.86 0.81 -0.06 -0.54 0.00 0.00 175.26 174.63 1f2u s PHE 21 N 1.19 3.53 0.00 5.30 0.08 0.12 -4.99 117.98 123.21 1f2u s PHE 21 Ca 0.03 1.46 0.00 0.00 0.12 0.00 0.00 56.93 58.53 1f2u s PHE 21 Cb -0.21 -2.70 0.00 0.00 -0.57 0.00 0.00 43.02 39.54 1f2u s PHE 21 CO -0.03 0.18 0.00 1.63 -0.10 0.00 0.00 175.22 176.90 1f2u n LYS 22 N 0.20 3.25 -3.81 0.44 4.76 -1.26 -4.53 118.16 117.21 1f2u n LYS 22 Ca 0.02 0.00 -0.24 0.00 -2.87 0.00 0.00 58.31 55.22 1f2u n LYS 22 Cb 0.52 0.00 -0.02 0.00 -1.84 0.00 0.00 35.03 33.69 1f2u n LYS 22 CO 0.00 0.00 0.00 -1.21 -1.37 0.00 0.00 177.40 174.82 1f2u s GLU 23 N 0.44 3.46 1.01 1.97 2.02 -1.26 -4.91 118.70 121.43 1f2u s GLU 23 Ca 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 54.97 54.42 1f2u s GLU 23 Cb 0.00 -2.86 0.00 0.00 0.10 0.00 0.00 34.13 31.37 1f2u s GLU 23 CO 0.00 0.39 0.00 0.41 0.02 0.00 0.00 175.26 176.08 1f2u n GLY 24 N -1.14 -1.74 3.63 -1.39 0.00 -1.26 -4.82 105.19 98.47 1f2u n GLY 24 Ca -0.07 -1.63 -0.43 0.00 0.00 0.00 0.00 46.02 43.89 1f2u n GLY 24 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1f2u s ILE 25 N 0.00 4.45 -0.39 -0.61 1.01 -1.26 -5.01 121.20 119.38 1f2u s ILE 25 Ca 0.00 1.63 -0.08 0.00 0.00 0.00 0.00 60.65 62.21 1f2u s ILE 25 Cb 0.00 -4.45 0.07 0.00 0.01 0.00 0.00 42.46 38.09 1f2u s ILE 25 CO 0.00 -0.59 0.21 0.20 0.00 0.00 0.00 174.94 174.76 1f2u s ASN 26 N 1.82 5.50 0.08 3.58 0.01 -1.26 -5.08 114.94 119.59 1f2u s ASN 26 Ca 0.46 -1.45 -0.09 0.00 -0.71 0.00 0.00 52.86 51.07 1f2u s ASN 26 Cb -0.11 -1.93 -0.06 0.00 0.41 0.00 0.00 41.25 39.56 1f2u s ASN 26 CO 0.19 -0.47 0.39 -0.22 -1.51 0.00 0.00 177.10 175.48 1f2u s LEU 27 N 1.39 4.35 -0.36 0.60 2.96 -1.26 -5.06 118.68 121.29 1f2u s LEU 27 Ca 0.02 0.77 0.00 0.00 -0.22 0.00 0.00 54.13 54.71 1f2u s LEU 27 Cb -0.22 -2.98 0.12 0.00 0.50 0.00 0.00 46.19 43.61 1f2u s LEU 27 CO 0.02 0.17 0.16 -0.63 -1.32 0.00 0.00 176.35 174.74 1f2u s ILE 28 N -1.40 1.00 0.02 6.68 1.01 -1.26 -5.11 121.20 122.13 1f2u s ILE 28 Ca 0.33 -1.84 -0.25 0.00 0.00 0.00 0.00 60.65 58.90 1f2u s ILE 28 Cb -0.14 -1.73 -0.05 0.00 0.01 0.00 0.00 42.46 40.55 1f2u s ILE 28 CO 0.18 -0.78 0.76 0.27 0.00 0.00 0.00 174.94 175.37 1f2u s ILE 29 N 1.12 4.80 0.08 2.92 -4.36 -1.26 -5.00 121.20 119.50 1f2u s ILE 29 Ca 0.13 1.61 -0.26 0.00 -0.26 0.00 0.00 60.65 61.87 1f2u s ILE 29 Cb -0.20 -4.11 0.08 0.00 1.25 0.00 0.00 42.46 39.48 1f2u s ILE 29 CO -0.14 0.33 0.69 -0.83 0.24 0.00 0.00 174.94 175.24 1f2u s GLY 30 N 0.16 -0.57 0.68 6.27 0.00 -1.26 -5.08 107.32 107.52 1f2u s GLY 30 Ca 0.39 0.80 -0.04 0.00 0.00 0.00 0.00 44.72 45.86 1f2u s GLY 30 CO 0.22 0.36 0.96 1.20 0.00 0.00 0.00 173.10 175.84 1f2u s GLN 31 N -3.10 2.12 0.29 2.90 -0.21 -1.26 -4.95 119.66 115.46 1f2u s GLN 31 Ca -0.00 -0.55 -0.30 0.00 0.02 0.00 0.00 55.36 54.53 1f2u s GLN 31 Cb -0.01 -2.27 -0.12 0.00 1.00 0.00 0.00 33.01 31.61 1f2u s GLN 31 CO -0.08 -1.19 1.49 0.09 -2.12 0.00 0.00 175.29 173.48 1f2u n ASN 32 N -2.79 3.39 0.00 5.90 3.02 -1.26 -1.61 115.26 121.90 1f2u n ASN 32 Ca 0.09 1.16 0.00 0.00 -0.03 0.00 0.00 54.58 55.81 1f2u n ASN 32 Cb 0.60 -1.53 0.00 0.00 -0.61 0.00 0.00 39.78 38.24 1f2u n ASN 32 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1f2u n GLY 33 N 1.77 0.83 0.07 7.41 0.00 -1.26 -4.96 105.19 109.05 1f2u n GLY 33 Ca 0.08 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.01 1f2u n GLY 33 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1f2u h SER 34 N 0.00 0.08 0.00 1.61 4.64 -1.67 -3.49 113.55 114.72 1f2u h SER 34 Ca 0.00 -0.09 0.00 0.00 -0.47 0.00 0.00 61.79 61.23 1f2u h SER 34 Cb 0.00 -0.02 0.00 0.00 -0.31 0.00 0.00 62.40 62.07 1f2u h SER 34 CO 0.00 1.08 0.00 0.61 -0.87 0.00 0.00 176.83 177.65 1f2u n GLY 35 N 1.44 0.11 0.22 -0.77 0.00 -1.26 -4.97 105.19 99.95 1f2u n GLY 35 Ca -0.06 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 45.89 1f2u n GLY 35 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1f2u h LYS 36 N 0.00 -0.25 -0.14 1.61 1.57 -1.93 -1.89 116.57 115.54 1f2u h LYS 36 Ca 0.00 0.02 -0.04 0.00 -1.87 0.00 0.00 60.65 58.75 1f2u h LYS 36 Cb 0.00 0.06 -0.01 0.00 0.08 0.00 0.00 32.23 32.36 1f2u h LYS 36 CO 0.00 -0.17 -0.11 0.77 -0.57 0.00 0.00 179.45 179.37 1f2u h SER 37 N -0.26 0.20 -0.63 0.86 0.02 -1.99 -2.83 113.55 108.92 1f2u h SER 37 Ca 0.02 -0.04 0.02 0.00 -0.84 0.00 0.00 61.79 60.96 1f2u h SER 37 Cb 0.32 -0.05 -0.04 0.00 0.14 0.00 0.00 62.40 62.77 1f2u h SER 37 CO -0.23 0.34 0.39 0.28 -1.14 0.00 0.00 176.83 176.48 1f2u h SER 38 N 0.21 0.65 -0.45 3.07 0.02 -1.83 0.56 113.55 115.77 1f2u h SER 38 Ca 0.04 -0.00 -0.02 0.00 -0.84 0.00 0.00 61.79 60.97 1f2u h SER 38 Cb 0.34 -0.14 -0.02 0.00 0.14 0.00 0.00 62.40 62.71 1f2u h SER 38 CO 0.02 0.46 0.19 0.25 -1.14 0.00 0.00 176.83 176.60 1f2u h LEU 39 N 0.78 0.61 -0.61 5.07 5.85 -1.11 -2.04 115.31 123.86 1f2u h LEU 39 Ca 0.25 -0.16 -0.07 0.00 0.84 0.00 0.00 57.88 58.74 1f2u h LEU 39 Cb -0.00 -0.16 -0.02 0.00 0.37 0.00 0.00 40.66 40.85 1f2u h LEU 39 CO -0.09 0.60 0.10 -0.07 -0.34 0.00 0.00 178.44 178.64 1f2u h LEU 40 N 0.58 0.97 -1.05 2.25 3.38 -1.33 -1.99 115.31 118.14 1f2u h LEU 40 Ca 0.15 -0.26 -0.10 0.00 0.09 0.00 0.00 57.88 57.77 1f2u h LEU 40 Cb 0.18 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.65 1f2u h LEU 40 CO -0.01 0.99 -0.38 0.44 0.09 0.00 0.00 178.44 179.56 1f2u h ASP 41 N 0.92 0.19 -0.58 -0.43 3.32 -0.77 -1.75 116.42 117.33 1f2u h ASP 41 Ca 0.19 -0.07 -0.05 0.00 0.02 0.00 0.00 57.03 57.11 1f2u h ASP 41 Cb 0.42 -0.05 -0.02 0.00 0.22 0.00 0.00 39.33 39.90 1f2u h ASP 41 CO 0.01 0.56 0.15 0.00 -1.72 0.00 0.00 179.24 178.24 1f2u h ALA 42 N 1.45 0.76 -0.84 3.45 0.00 -1.01 0.57 119.26 123.63 1f2u h ALA 42 Ca 0.02 -0.22 0.04 0.00 0.00 0.00 0.00 54.91 54.75 1f2u h ALA 42 Cb 0.75 -0.22 -0.05 0.00 0.00 0.00 0.00 17.79 18.26 1f2u h ALA 42 CO 0.06 0.46 0.54 0.82 0.00 0.00 0.00 179.25 181.13 1f2u h ILE 43 N 0.83 1.11 -0.17 0.00 2.04 -0.96 0.49 117.51 120.86 1f2u h ILE 43 Ca 0.18 -0.35 -0.03 0.00 1.00 0.00 0.00 64.86 65.65 1f2u h ILE 43 Cb 0.34 -0.01 -0.01 0.00 -0.74 0.00 0.00 36.82 36.40 1f2u h ILE 43 CO 0.00 0.19 -0.03 0.25 0.00 0.00 0.00 178.15 178.56 1f2u h LEU 44 N 1.03 0.32 -0.19 1.44 5.85 -0.44 -2.61 115.31 120.71 1f2u h LEU 44 Ca 0.34 -0.35 0.03 0.00 0.84 0.00 0.00 57.88 58.75 1f2u h LEU 44 Cb 0.05 -0.09 -0.03 0.00 0.37 0.00 0.00 40.66 40.96 1f2u h LEU 44 CO -0.13 0.59 -0.01 0.58 -0.34 0.00 0.00 178.44 179.13 1f2u h VAL 45 N 0.04 0.85 0.00 1.05 2.07 0.91 -1.58 116.25 119.60 1f2u h VAL 45 Ca 0.04 -0.02 0.00 0.00 0.82 0.00 0.00 66.70 67.55 1f2u h VAL 45 Cb 0.45 0.80 0.00 0.00 -1.52 0.00 0.00 31.29 31.02 1f2u h VAL 45 CO 0.01 0.01 0.00 0.61 0.02 0.00 0.00 177.57 178.22 1f2u n GLY 46 N -1.18 -1.06 0.13 2.17 0.00 0.17 -0.97 105.19 104.45 1f2u n GLY 46 Ca -0.03 0.04 -0.24 0.00 0.00 0.00 0.00 46.02 45.80 1f2u n GLY 46 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 1f2u n LEU 47 N -1.91 2.34 -0.19 0.99 7.94 -0.80 -4.72 117.00 120.65 1f2u n LEU 47 Ca 0.02 0.19 0.02 0.00 -1.11 0.00 0.00 56.01 55.13 1f2u n LEU 47 Cb 0.16 -0.91 0.03 0.00 0.53 0.00 0.00 43.42 43.24 1f2u n LEU 47 CO 0.15 0.68 0.38 -1.22 -1.11 0.00 0.00 177.39 176.26 1f2u n TYR 48 N -3.88 0.05 -1.68 1.96 4.01 -0.66 -4.93 117.16 112.03 1f2u n TYR 48 Ca -0.46 -0.14 -0.44 0.00 -0.16 0.00 0.00 57.90 56.71 1f2u n TYR 48 Cb 0.91 -0.01 -0.02 0.00 -0.31 0.00 0.00 39.34 39.91 1f2u n TYR 48 CO 0.00 0.00 0.00 1.87 -0.46 0.00 0.00 176.86 178.27 1f2u n TRP 49 N 0.14 2.15 -2.30 -0.72 -0.00 -0.14 -3.99 117.44 112.58 1f2u n TRP 49 Ca 0.03 0.50 -0.40 0.00 -0.00 0.00 0.00 57.50 57.62 1f2u n TRP 49 Cb 0.16 -2.43 -0.03 0.00 -0.00 0.00 0.00 31.31 29.01 1f2u n TRP 49 CO 0.00 0.00 0.00 -1.25 -0.00 0.00 0.00 177.69 176.44 1f2u s PRO 50 N -1.08 4.50 0.59 5.87 0.04 -1.26 -4.80 135.00 138.85 1f2u s PRO 50 Ca 0.62 2.00 0.04 0.00 0.04 0.00 0.00 61.00 63.70 1f2u s PRO 50 Cb -0.62 -3.12 0.11 0.00 0.04 0.00 0.00 34.50 30.91 1f2u s PRO 50 CO 0.55 0.01 0.81 1.28 0.04 0.00 0.00 177.00 179.70 1f2u n LEU 51 N 0.98 0.00 -1.36 -3.56 4.77 -1.26 -5.04 117.00 111.54 1f2u n LEU 51 Ca -0.01 -2.06 -0.03 0.00 -0.03 0.00 0.00 56.01 53.89 1f2u n LEU 51 Cb 0.43 -0.49 0.11 0.00 -2.33 0.00 0.00 43.42 41.15 1f2u n LEU 51 CO 0.56 -0.82 0.22 0.54 -1.33 0.00 0.00 177.39 176.57 1f2u n ARG 52 N -2.41 1.88 -3.67 3.23 3.00 -1.26 -5.00 116.66 112.44 1f2u n ARG 52 Ca 0.15 -3.34 -0.39 0.00 -0.01 0.00 0.00 57.85 54.25 1f2u n ARG 52 Cb 0.53 -1.52 -0.11 0.00 0.00 0.00 0.00 32.46 31.36 1f2u n ARG 52 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.63 178.05 1f2u s ILE 53 N -3.12 4.11 0.32 0.55 1.01 -1.26 -4.96 121.20 117.86 1f2u s ILE 53 Ca 0.40 -1.18 0.10 0.00 0.00 0.00 0.00 60.65 59.97 1f2u s ILE 53 Cb 0.38 -3.39 0.31 0.00 0.01 0.00 0.00 42.46 39.77 1f2u s ILE 53 CO -0.05 -0.31 1.70 0.50 0.00 0.00 0.00 174.94 176.77 1f2u h LYS 54 N 8.33 0.44 -0.98 2.79 3.64 -2.06 -0.63 116.57 128.10 1f2u h LYS 54 Ca -0.23 -0.03 -0.01 0.00 -1.27 0.00 0.00 60.65 59.11 1f2u h LYS 54 Cb 1.09 -0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 32.80 1f2u h LYS 54 CO 0.67 0.29 0.02 -0.25 -2.27 0.00 0.00 179.45 177.91 1f2u n ASP 55 N -4.98 1.88 -3.37 4.20 8.00 -1.26 -4.50 116.55 116.53 1f2u n ASP 55 Ca 0.28 -2.08 -0.16 0.00 0.71 0.00 0.00 54.79 53.53 1f2u n ASP 55 Cb 0.81 -0.52 -0.08 0.00 -0.02 0.00 0.00 41.12 41.31 1f2u n ASP 55 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 1f2u s ILE 56 N -0.85 -0.38 -0.05 0.53 1.01 -0.25 -5.14 121.20 116.08 1f2u s ILE 56 Ca 0.04 -0.74 0.06 0.00 0.00 0.00 0.00 60.65 60.00 1f2u s ILE 56 Cb 0.03 -0.83 -0.02 0.00 0.01 0.00 0.00 42.46 41.66 1f2u s ILE 56 CO 0.01 -0.52 -0.22 -0.54 0.00 0.00 0.00 174.94 173.67 1f2u s LYS 57 N 1.88 2.48 0.15 2.79 1.02 -1.26 -4.76 119.74 122.04 1f2u s LYS 57 Ca 0.13 -0.85 -0.31 0.00 0.02 0.00 0.00 55.97 54.97 1f2u s LYS 57 Cb -0.15 -2.21 -0.08 0.00 -0.52 0.00 0.00 37.83 34.87 1f2u s LYS 57 CO -0.17 0.48 1.53 -0.22 -0.92 0.00 0.00 175.35 176.04 1f2u h LYS 58 N 5.78 -0.11 0.00 1.68 3.64 -1.99 0.19 116.57 125.76 1f2u h LYS 58 Ca -0.38 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.01 1f2u h LYS 58 Cb 1.16 0.03 0.00 0.00 -0.41 0.00 0.00 32.23 33.00 1f2u h LYS 58 CO 0.48 -0.08 0.00 -0.40 -2.27 0.00 0.00 179.45 177.19 1f2u n ASP 59 N -5.22 0.00 -0.02 4.20 5.68 -1.26 -2.01 116.55 117.92 1f2u n ASP 59 Ca 0.00 -0.04 0.00 0.00 -0.50 0.00 0.00 54.79 54.25 1f2u n ASP 59 Cb 0.28 -0.02 -0.06 0.00 -1.14 0.00 0.00 41.12 40.18 1f2u n ASP 59 CO 0.00 0.00 0.00 -0.62 -1.33 0.00 0.00 177.20 175.25 1f2u n GLU 60 N -1.02 1.53 0.00 0.11 1.02 0.63 -4.67 120.64 118.24 1f2u n GLU 60 Ca 0.01 -0.04 0.14 0.00 -0.02 0.00 0.00 57.16 57.25 1f2u n GLU 60 Cb 0.01 -1.19 0.49 0.00 -0.02 0.00 0.00 31.44 30.73 1f2u n GLU 60 CO 0.00 0.00 0.00 1.97 1.18 0.00 0.00 177.13 180.28 1f2u n PHE 61 N -2.02 0.00 -2.36 -0.32 1.16 -0.85 -4.81 117.46 108.26 1f2u n PHE 61 Ca -0.07 0.00 -0.43 0.00 -1.87 0.00 0.00 57.45 55.09 1f2u n PHE 61 Cb 0.47 -0.13 -0.02 0.00 -1.61 0.00 0.00 39.48 38.19 1f2u n PHE 61 CO 0.00 0.00 0.00 0.99 -1.87 0.00 0.00 176.76 175.88 1f2u s THR 62 N -2.43 4.11 0.11 1.97 2.01 -1.24 -1.27 115.64 118.91 1f2u s THR 62 Ca 0.28 1.30 -0.34 0.00 0.31 0.00 0.00 61.69 63.24 1f2u s THR 62 Cb 0.20 -3.99 -0.18 0.00 0.01 0.00 0.00 72.50 68.54 1f2u s THR 62 CO 0.48 -0.28 0.91 1.17 -0.69 0.00 0.00 174.62 176.21 1f2u n LYS 63 N 7.04 0.30 0.00 4.92 4.81 -0.76 -4.78 118.16 129.70 1f2u n LYS 63 Ca 0.15 0.11 0.00 0.00 -0.87 0.00 0.00 58.31 57.70 1f2u n LYS 63 Cb 0.45 -1.44 0.00 0.00 0.02 0.00 0.00 35.03 34.07 1f2u n LYS 63 CO 0.00 0.00 0.00 0.28 1.17 0.00 0.00 177.40 178.85 1f2u n VAL 64 N 0.98 0.00 0.29 3.15 0.31 -1.26 -1.06 118.33 120.74 1f2u n VAL 64 Ca 0.18 1.18 0.04 0.00 -0.01 0.00 0.00 64.34 65.73 1f2u n VAL 64 Cb 0.18 -1.59 0.17 0.00 -0.91 0.00 0.00 33.84 31.69 1f2u n VAL 64 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1f2u n GLY 65 N -0.99 -0.69 3.99 2.92 0.00 -1.26 -4.82 105.19 104.33 1f2u n GLY 65 Ca 0.00 -0.03 -0.22 0.00 0.00 0.00 0.00 46.02 45.77 1f2u n GLY 65 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1f2u s ALA 66 N -2.88 3.92 -0.00 4.61 0.00 -0.23 -5.04 121.76 122.14 1f2u s ALA 66 Ca 0.05 -1.57 0.00 0.00 0.00 0.00 0.00 51.96 50.44 1f2u s ALA 66 Cb 0.05 -1.98 -0.01 0.00 0.00 0.00 0.00 23.12 21.19 1f2u s ALA 66 CO 0.13 -1.02 0.00 0.54 0.00 0.00 0.00 175.76 175.41 1f2u n ARG 67 N -2.51 3.50 -4.34 0.00 1.74 -1.26 -4.84 116.66 108.95 1f2u n ARG 67 Ca 0.11 0.00 -0.24 0.00 -0.77 0.00 0.00 57.85 56.95 1f2u n ARG 67 Cb 0.60 -1.01 -0.12 0.00 -1.02 0.00 0.00 32.46 30.91 1f2u n ARG 67 CO 0.00 0.00 0.00 0.16 -1.52 0.00 0.00 177.63 176.27 1f2u s ASP 68 N -3.16 2.86 -0.10 0.55 -4.77 -1.26 -4.13 116.67 106.66 1f2u s ASP 68 Ca -0.00 -0.80 0.04 0.00 -3.30 0.00 0.00 52.55 48.49 1f2u s ASP 68 Cb 0.00 -0.18 0.00 0.00 -1.09 0.00 0.00 42.92 41.65 1f2u s ASP 68 CO 0.02 0.05 -0.23 -0.89 0.70 0.00 0.00 175.17 174.82 1f2u s THR 69 N -1.59 1.97 -0.09 2.11 2.01 -0.32 -4.56 115.64 115.16 1f2u s THR 69 Ca 0.14 -0.97 0.04 0.00 0.31 0.00 0.00 61.69 61.21 1f2u s THR 69 Cb -0.08 -1.71 -0.00 0.00 0.01 0.00 0.00 72.50 70.72 1f2u s THR 69 CO 0.06 0.54 -0.23 -0.47 -0.69 0.00 0.00 174.62 173.83 1f2u s TYR 70 N 0.38 2.46 -0.06 4.92 5.04 0.36 -0.39 117.35 130.06 1f2u s TYR 70 Ca -0.18 -0.97 -0.01 0.00 -2.44 0.00 0.00 57.07 53.47 1f2u s TYR 70 Cb -0.18 -1.65 0.03 0.00 0.35 0.00 0.00 41.96 40.51 1f2u s TYR 70 CO 0.08 -0.38 -0.01 0.42 -1.34 0.00 0.00 175.55 174.33 1f2u s ILE 71 N 0.29 0.36 -0.12 3.14 1.01 -0.79 0.14 121.20 125.23 1f2u s ILE 71 Ca -0.16 0.08 0.01 0.00 0.00 0.00 0.00 60.65 60.58 1f2u s ILE 71 Cb -0.17 -0.49 0.02 0.00 0.01 0.00 0.00 42.46 41.83 1f2u s ILE 71 CO 0.08 0.24 -0.13 -0.62 0.00 0.00 0.00 174.94 174.50 1f2u s ASP 72 N 1.64 2.43 -0.10 3.58 2.15 0.21 -1.48 116.67 125.10 1f2u s ASP 72 Ca -0.00 -0.42 0.03 0.00 0.43 0.00 0.00 52.55 52.59 1f2u s ASP 72 Cb -0.13 -1.06 0.01 0.00 -0.30 0.00 0.00 42.92 41.44 1f2u s ASP 72 CO -0.04 -0.03 -0.18 -0.76 -0.17 0.00 0.00 175.17 174.00 1f2u s LEU 73 N 1.24 1.85 -0.25 -1.34 1.43 -0.11 -0.55 118.68 120.95 1f2u s LEU 73 Ca -0.02 -0.45 0.02 0.00 -1.03 0.00 0.00 54.13 52.65 1f2u s LEU 73 Cb -0.14 -1.15 0.05 0.00 0.03 0.00 0.00 46.19 44.98 1f2u s LEU 73 CO -0.05 0.07 -0.12 -0.63 0.23 0.00 0.00 176.35 175.85 1f2u s ILE 74 N 0.69 2.21 0.20 -0.59 1.01 -0.76 -0.69 121.20 123.28 1f2u s ILE 74 Ca -0.13 -1.47 0.03 0.00 0.00 0.00 0.00 60.65 59.09 1f2u s ILE 74 Cb -0.16 -2.23 -0.05 0.00 0.01 0.00 0.00 42.46 40.03 1f2u s ILE 74 CO 0.03 0.09 -0.01 0.72 0.00 0.00 0.00 174.94 175.76 1f2u s PHE 75 N 1.15 1.42 -0.09 3.97 -0.71 -0.65 -1.10 117.98 121.97 1f2u s PHE 75 Ca -0.06 -0.93 0.04 0.00 -1.04 0.00 0.00 56.93 54.94 1f2u s PHE 75 Cb -0.19 -0.81 -0.00 0.00 -1.21 0.00 0.00 43.02 40.81 1f2u s PHE 75 CO -0.06 -0.08 -0.23 -2.00 -1.34 0.00 0.00 175.22 171.51 1f2u s GLU 76 N -3.87 2.97 -0.16 1.99 2.12 -0.27 0.63 118.70 122.11 1f2u s GLU 76 Ca 0.26 -0.86 -0.04 0.00 0.36 0.00 0.00 54.97 54.69 1f2u s GLU 76 Cb 0.05 -2.31 0.07 0.00 0.26 0.00 0.00 34.13 32.21 1f2u s GLU 76 CO 0.06 0.23 0.17 0.21 -0.54 0.00 0.00 175.26 175.39 1f2u s LYS 77 N 0.21 0.11 -1.11 4.30 2.47 -0.37 -1.24 119.74 124.11 1f2u s LYS 77 Ca -0.14 0.22 -0.07 0.00 -1.56 0.00 0.00 55.97 54.42 1f2u s LYS 77 Cb -0.17 -1.13 -0.04 0.00 -1.46 0.00 0.00 37.83 35.03 1f2u s LYS 77 CO 0.07 -0.57 0.90 -0.25 0.16 0.00 0.00 175.35 175.67 1f2u n ASP 78 N 5.31 -5.21 0.00 1.43 8.00 -1.26 -2.86 116.55 121.95 1f2u n ASP 78 Ca -0.06 -0.75 0.00 0.00 0.71 0.00 0.00 54.79 54.70 1f2u n ASP 78 Cb 0.49 -4.84 0.00 0.00 -0.02 0.00 0.00 41.12 36.75 1f2u n ASP 78 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1f2u n GLY 79 N -1.31 1.15 3.74 0.44 0.00 -1.26 -4.95 105.19 103.01 1f2u n GLY 79 Ca -0.13 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.48 1f2u n GLY 79 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1f2u s THR 80 N 0.00 3.99 -0.33 2.61 2.01 -1.14 -5.02 115.64 117.76 1f2u s THR 80 Ca 0.00 1.70 -0.12 0.00 0.31 0.00 0.00 61.69 63.58 1f2u s THR 80 Cb 0.00 -4.09 -0.02 0.00 0.01 0.00 0.00 72.50 68.41 1f2u s THR 80 CO 0.00 0.28 0.23 -0.54 -0.69 0.00 0.00 174.62 173.90 1f2u s LYS 81 N -0.27 3.52 0.39 4.92 1.02 -1.26 -1.24 119.74 126.81 1f2u s LYS 81 Ca 0.49 -0.63 0.08 0.00 0.02 0.00 0.00 55.97 55.93 1f2u s LYS 81 Cb -0.28 -3.77 -0.01 0.00 -0.52 0.00 0.00 37.83 33.24 1f2u s LYS 81 CO 0.34 -0.42 0.43 0.71 -0.92 0.00 0.00 175.35 175.49 1f2u s TYR 82 N 1.72 2.85 -0.19 3.18 1.51 0.20 -1.78 117.35 124.84 1f2u s TYR 82 Ca 0.06 -0.38 -0.09 0.00 -1.01 0.00 0.00 57.07 55.65 1f2u s TYR 82 Cb -0.17 -2.13 0.07 0.00 -0.11 0.00 0.00 41.96 39.62 1f2u s TYR 82 CO 0.10 -0.13 0.44 0.50 -1.11 0.00 0.00 175.55 175.35 1f2u s ARG 83 N -4.18 0.41 -0.07 -0.62 3.52 -0.79 -1.63 118.95 115.59 1f2u s ARG 83 Ca 0.48 0.89 0.05 0.00 -0.13 0.00 0.00 55.73 57.02 1f2u s ARG 83 Cb -0.07 0.07 -0.01 0.00 -1.56 0.00 0.00 34.95 33.38 1f2u s ARG 83 CO 0.30 -0.18 -0.24 0.42 -0.81 0.00 0.00 175.30 174.79 1f2u s ILE 84 N 1.68 2.17 -0.10 4.11 1.01 0.13 -0.67 121.20 129.53 1f2u s ILE 84 Ca -0.08 -1.02 0.02 0.00 0.00 0.00 0.00 60.65 59.57 1f2u s ILE 84 Cb -0.09 -1.80 0.01 0.00 0.01 0.00 0.00 42.46 40.59 1f2u s ILE 84 CO -0.13 0.57 -0.16 -0.89 0.00 0.00 0.00 174.94 174.32 1f2u s THR 85 N -0.06 1.56 -0.06 2.92 2.01 -0.30 -0.94 115.64 120.78 1f2u s THR 85 Ca -0.07 -0.69 0.05 0.00 0.31 0.00 0.00 61.69 61.30 1f2u s THR 85 Cb -0.15 -1.41 -0.01 0.00 0.01 0.00 0.00 72.50 70.95 1f2u s THR 85 CO 0.05 0.45 -0.22 -0.13 -0.69 0.00 0.00 174.62 174.08 1f2u s ARG 86 N 0.86 2.27 -0.17 4.92 1.81 -0.55 -2.01 118.95 126.08 1f2u s ARG 86 Ca -0.09 -0.77 -0.02 0.00 -1.72 0.00 0.00 55.73 53.12 1f2u s ARG 86 Cb -0.15 -1.92 0.05 0.00 -0.45 0.00 0.00 34.95 32.48 1f2u s ARG 86 CO 0.00 0.30 0.02 0.50 -0.68 0.00 0.00 175.30 175.44 1f2u s ARG 87 N -0.02 0.75 -0.10 3.54 3.52 0.13 -1.89 118.95 124.89 1f2u s ARG 87 Ca -0.05 -0.34 -0.11 0.00 -0.13 0.00 0.00 55.73 55.10 1f2u s ARG 87 Cb -0.13 -1.89 -0.05 0.00 -1.56 0.00 0.00 34.95 31.32 1f2u s ARG 87 CO 0.04 -0.55 0.24 -0.06 -0.81 0.00 0.00 175.30 174.16 1f2u s PHE 88 N 1.85 3.60 -0.10 5.12 0.08 0.48 -2.78 117.98 126.23 1f2u s PHE 88 Ca 0.00 0.67 -0.06 0.00 0.12 0.00 0.00 56.93 57.66 1f2u s PHE 88 Cb -0.16 -2.12 0.04 0.00 -0.57 0.00 0.00 43.02 40.20 1f2u s PHE 88 CO -0.07 0.60 0.23 -1.17 -0.10 0.00 0.00 175.22 174.71 1f2u s LEU 89 N -0.71 0.66 -1.20 -0.37 0.20 -1.26 -1.18 118.68 114.83 1f2u s LEU 89 Ca 0.17 0.49 -0.06 0.00 0.69 0.00 0.00 54.13 55.42 1f2u s LEU 89 Cb -0.13 0.72 0.22 0.00 -0.43 0.00 0.00 46.19 46.57 1f2u s LEU 89 CO 0.06 -0.14 1.81 1.17 -0.29 0.00 0.00 176.35 178.97 1f2u n LYS 90 N 3.83 4.21 0.00 1.98 4.81 -1.26 -4.42 118.16 127.30 1f2u n LYS 90 Ca -0.21 -3.96 0.00 0.00 -0.87 0.00 0.00 58.31 53.26 1f2u n LYS 90 Cb 0.55 -2.71 0.00 0.00 0.02 0.00 0.00 35.03 32.89 1f2u n LYS 90 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1f2u n GLY 91 N 1.90 -0.14 3.10 3.14 0.00 -1.26 -5.17 105.19 106.75 1f2u n GLY 91 Ca 0.39 0.04 -0.09 0.00 0.00 0.00 0.00 46.02 46.36 1f2u n GLY 91 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1f2u s TYR 92 N -2.00 0.27 -0.03 1.61 1.51 -1.26 -5.05 117.35 112.40 1f2u s TYR 92 Ca 0.00 -0.62 0.12 0.00 -1.01 0.00 0.00 57.07 55.56 1f2u s TYR 92 Cb 0.00 -0.19 -0.19 0.00 -0.11 0.00 0.00 41.96 41.46 1f2u s TYR 92 CO 0.00 -0.35 0.87 0.77 -1.11 0.00 0.00 175.55 175.73 1f2u h SER 93 N 3.65 0.00 -0.93 2.29 0.02 -1.94 -3.30 113.55 113.35 1f2u h SER 93 Ca -0.33 0.00 0.23 0.00 -0.84 0.00 0.00 61.79 60.86 1f2u h SER 93 Cb 1.18 0.00 -0.13 0.00 0.14 0.00 0.00 62.40 63.59 1f2u h SER 93 CO 0.53 0.90 0.44 0.28 -1.14 0.00 0.00 176.83 177.84 1f2u h SER 94 N 0.00 0.41 1.26 3.07 0.02 -2.02 0.13 113.55 116.43 1f2u h SER 94 Ca -0.19 0.15 -0.11 0.00 -0.84 0.00 0.00 61.79 60.81 1f2u h SER 94 Cb 1.85 0.12 -0.02 0.00 0.14 0.00 0.00 62.40 64.49 1f2u h SER 94 CO 0.08 0.01 -0.77 1.23 -1.14 0.00 0.00 176.83 176.24 1f2u h GLY 95 N 0.43 0.00 -4.29 -3.77 0.00 -1.99 -3.46 103.07 89.99 1f2u h GLY 95 Ca 0.59 0.00 -0.53 0.00 0.00 0.00 0.00 47.33 47.39 1f2u h GLY 95 CO -0.53 0.00 0.88 -0.54 0.00 0.00 0.00 176.54 176.35 1f2u s GLU 96 N -3.00 4.13 -0.12 4.80 0.41 0.46 -4.94 118.70 120.45 1f2u s GLU 96 Ca 0.02 2.56 0.03 0.00 -0.41 0.00 0.00 54.97 57.17 1f2u s GLU 96 Cb 0.08 -3.03 0.01 0.00 -1.78 0.00 0.00 34.13 29.41 1f2u s GLU 96 CO 0.76 -0.62 -0.22 0.42 -0.49 0.00 0.00 175.26 175.11 1f2u s ILE 97 N 0.01 1.99 -0.42 -1.63 1.01 -1.12 -4.93 121.20 116.10 1f2u s ILE 97 Ca 0.63 -0.96 0.04 0.00 0.00 0.00 0.00 60.65 60.37 1f2u s ILE 97 Cb -0.47 -1.74 0.17 0.00 0.01 0.00 0.00 42.46 40.42 1f2u s ILE 97 CO 0.47 0.54 0.43 -1.00 0.00 0.00 0.00 174.94 175.38 1f2u s HIS 98 N 0.61 0.18 -0.03 3.97 3.76 -1.21 0.22 115.29 122.79 1f2u s HIS 98 Ca -0.12 -1.60 0.01 0.00 -0.15 0.00 0.00 55.06 53.20 1f2u s HIS 98 Cb -0.17 -0.53 0.01 0.00 1.11 0.00 0.00 32.58 33.00 1f2u s HIS 98 CO 0.03 -0.96 -0.05 0.00 -0.85 0.00 0.00 174.74 172.91 1f2u s ALA 99 N 0.57 0.61 -0.13 -1.40 0.00 -0.85 -1.78 121.76 118.78 1f2u s ALA 99 Ca 0.28 -0.13 0.00 0.00 0.00 0.00 0.00 51.96 52.12 1f2u s ALA 99 Cb -0.02 -0.31 -0.01 0.00 0.00 0.00 0.00 23.12 22.78 1f2u s ALA 99 CO -0.12 0.05 -0.15 1.41 0.00 0.00 0.00 175.76 176.95 1f2u s MET 100 N 0.50 3.30 0.33 0.00 1.75 -1.26 -1.15 119.30 122.78 1f2u s MET 100 Ca -0.06 -0.73 0.06 0.00 -1.25 0.00 0.00 55.69 53.71 1f2u s MET 100 Cb -0.10 -2.59 -0.07 0.00 2.84 0.00 0.00 34.83 34.92 1f2u s MET 100 CO 0.00 0.17 0.01 0.15 -0.65 0.00 0.00 175.02 174.69 1f2u s LYS 101 N 0.45 1.70 -0.08 4.11 1.02 0.16 -0.60 119.74 126.50 1f2u s LYS 101 Ca -0.11 -1.92 0.05 0.00 0.02 0.00 0.00 55.97 54.00 1f2u s LYS 101 Cb -0.16 -1.16 -0.00 0.00 -0.52 0.00 0.00 37.83 35.99 1f2u s LYS 101 CO 0.05 -0.08 -0.23 0.50 -0.92 0.00 0.00 175.35 174.67 1f2u s ARG 102 N -3.79 2.62 -0.22 1.68 3.52 -0.26 -1.88 118.95 120.62 1f2u s ARG 102 Ca 0.34 -0.82 -0.28 0.00 -0.13 0.00 0.00 55.73 54.84 1f2u s ARG 102 Cb 0.07 -2.09 0.00 0.00 -1.56 0.00 0.00 34.95 31.37 1f2u s ARG 102 CO 0.15 0.25 0.99 -1.17 -0.81 0.00 0.00 175.30 174.71 1f2u s LEU 103 N 0.16 4.11 -0.41 -0.88 2.96 -0.73 -0.81 118.68 123.07 1f2u s LEU 103 Ca -0.11 1.32 0.04 0.00 -0.22 0.00 0.00 54.13 55.15 1f2u s LEU 103 Cb -0.16 -3.46 0.11 0.00 0.50 0.00 0.00 46.19 43.18 1f2u s LEU 103 CO 0.06 -0.61 0.13 -0.69 -1.32 0.00 0.00 176.35 173.92 1f2u s VAL 104 N 2.99 2.39 0.00 1.68 1.01 -0.44 -4.78 120.40 123.24 1f2u s VAL 104 Ca 0.42 -2.71 0.00 0.00 0.00 0.00 0.00 61.98 59.69 1f2u s VAL 104 Cb -0.15 -2.72 0.00 0.00 0.00 0.00 0.00 36.38 33.50 1f2u s VAL 104 CO 0.07 -0.68 0.00 0.61 0.00 0.00 0.00 175.10 175.11 1f2u n GLY 105 N 3.83 1.55 0.17 4.51 0.00 -1.26 -1.93 105.19 112.06 1f2u n GLY 105 Ca 0.04 0.12 0.06 0.00 0.00 0.00 0.00 46.02 46.25 1f2u n GLY 105 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1f2u n ASN 106 N 7.42 1.62 -3.82 1.61 5.15 -1.26 -5.03 115.26 120.95 1f2u n ASN 106 Ca 0.00 -2.61 -0.18 0.00 -0.60 0.00 0.00 54.58 51.19 1f2u n ASN 106 Cb 0.00 -0.31 -0.16 0.00 -0.53 0.00 0.00 39.78 38.78 1f2u n ASN 106 CO 0.00 0.00 0.00 -0.70 1.40 0.00 0.00 177.26 177.96 1f2u s GLU 107 N -1.83 0.41 0.15 1.20 2.12 -0.81 -5.14 118.70 114.80 1f2u s GLU 107 Ca 0.19 0.05 -0.30 0.00 0.36 0.00 0.00 54.97 55.28 1f2u s GLU 107 Cb 0.17 -0.59 -0.07 0.00 0.26 0.00 0.00 34.13 33.90 1f2u s GLU 107 CO 0.02 -0.14 0.94 -1.58 -0.54 0.00 0.00 175.26 173.96 1f2u s TRP 108 N 1.10 3.86 -0.06 5.30 0.52 -1.26 -1.33 118.94 127.07 1f2u s TRP 108 Ca -0.09 1.81 0.02 0.00 0.02 0.00 0.00 56.10 57.86 1f2u s TRP 108 Cb -0.14 -3.01 0.02 0.00 -1.15 0.00 0.00 33.47 29.19 1f2u s TRP 108 CO -0.02 0.29 -0.09 0.15 0.02 0.00 0.00 176.95 177.30 1f2u s LYS 109 N -0.37 1.40 -0.44 4.98 1.02 0.01 -4.91 119.74 121.42 1f2u s LYS 109 Ca 0.44 -0.30 -0.46 0.00 0.02 0.00 0.00 55.97 55.68 1f2u s LYS 109 Cb -0.24 -1.25 -0.20 0.00 -0.52 0.00 0.00 37.83 35.62 1f2u s LYS 109 CO 0.30 -0.04 1.55 0.72 -0.92 0.00 0.00 175.35 176.96 1f2u n HIS 110 N 4.03 1.66 0.30 3.18 8.25 -1.26 -1.10 115.22 130.27 1f2u n HIS 110 Ca -0.22 1.12 0.14 0.00 -0.26 0.00 0.00 57.72 58.49 1f2u n HIS 110 Cb 0.51 -2.22 0.36 0.00 1.12 0.00 0.00 29.99 29.76 1f2u n HIS 110 CO 0.00 0.00 0.00 -0.24 0.64 0.00 0.00 176.34 176.74 1f2u h VAL 111 N 4.80 0.00 0.00 1.59 3.04 -1.15 -3.45 116.25 121.08 1f2u h VAL 111 Ca -0.45 -0.75 0.00 0.00 -1.01 0.00 0.00 66.70 64.50 1f2u h VAL 111 Cb 1.37 1.73 0.00 0.00 -2.01 0.00 0.00 31.29 32.38 1f2u h VAL 111 CO 0.95 0.00 0.00 0.41 -1.01 0.00 0.00 177.57 177.92 1f2u n THR 112 N -2.93 0.00 -1.69 3.17 -1.04 -1.25 -5.05 114.28 105.49 1f2u n THR 112 Ca 0.03 0.00 -0.58 0.00 -2.04 0.00 0.00 64.05 61.46 1f2u n THR 112 Cb 0.44 0.00 -0.07 0.00 -1.82 0.00 0.00 70.33 68.87 1f2u n THR 112 CO 0.00 0.00 0.00 1.21 -0.64 0.00 0.00 175.07 175.64 1f2u n GLU 113 N -0.10 0.95 -2.11 -2.82 2.13 -1.26 -4.74 120.64 112.70 1f2u n GLU 113 Ca 0.00 0.35 -0.29 0.00 0.66 0.00 0.00 57.16 57.88 1f2u n GLU 113 Cb 0.00 -1.99 -0.05 0.00 0.27 0.00 0.00 31.44 29.67 1f2u n GLU 113 CO 0.00 0.00 0.00 -1.25 -0.41 0.00 0.00 177.13 175.47 1f2u s PRO 114 N 2.81 2.64 -0.05 5.31 0.04 -1.26 -4.26 135.00 140.23 1f2u s PRO 114 Ca 0.97 -0.84 -0.30 0.00 0.04 0.00 0.00 61.00 60.87 1f2u s PRO 114 Cb -1.12 -5.19 0.09 0.00 0.04 0.00 0.00 34.50 28.32 1f2u s PRO 114 CO 0.64 -3.56 0.77 -1.54 0.04 0.00 0.00 177.00 173.35 1f2u s SER 115 N 6.96 -0.55 0.29 6.66 1.04 -0.73 -4.69 113.70 122.69 1f2u s SER 115 Ca 0.67 0.49 0.04 0.00 0.48 0.00 0.00 55.95 57.63 1f2u s SER 115 Cb -0.03 0.47 0.69 0.00 0.10 0.00 0.00 66.02 67.26 1f2u s SER 115 CO 0.06 -0.58 1.76 0.28 0.98 0.00 0.00 173.24 175.74 1f2u h SER 116 N 2.68 0.68 0.68 7.02 0.02 -1.88 -1.03 113.55 121.71 1f2u h SER 116 Ca -0.25 0.10 -0.03 0.00 -0.84 0.00 0.00 61.79 60.77 1f2u h SER 116 Cb 1.17 -0.01 0.00 0.00 0.14 0.00 0.00 62.40 63.71 1f2u h SER 116 CO 0.36 0.23 -0.37 0.50 -1.14 0.00 0.00 176.83 176.41 1f2u h LYS 117 N 0.69 -0.93 -0.55 3.45 1.63 -1.93 -0.97 116.57 117.96 1f2u h LYS 117 Ca 0.55 0.06 0.02 0.00 -0.85 0.00 0.00 60.65 60.43 1f2u h LYS 117 Cb 0.87 0.21 -0.03 0.00 -0.60 0.00 0.00 32.23 32.68 1f2u h LYS 117 CO -0.40 -0.62 0.35 0.00 -3.45 0.00 0.00 179.45 175.33 1f2u h ALA 118 N -1.45 0.70 -0.20 5.00 0.00 -1.76 -2.13 119.26 119.42 1f2u h ALA 118 Ca -0.09 -0.02 -0.07 0.00 0.00 0.00 0.00 54.91 54.72 1f2u h ALA 118 Cb 0.75 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.34 1f2u h ALA 118 CO 0.13 0.09 -0.19 0.82 0.00 0.00 0.00 179.25 180.10 1f2u h ILE 119 N 0.70 1.23 0.39 0.00 2.04 -1.24 -1.54 117.51 119.10 1f2u h ILE 119 Ca 0.21 -1.05 -0.02 0.00 1.00 0.00 0.00 64.86 65.00 1f2u h ILE 119 Cb -0.03 1.29 0.00 0.00 -0.74 0.00 0.00 36.82 37.34 1f2u h ILE 119 CO -0.07 0.33 -0.19 -1.28 0.00 0.00 0.00 178.15 176.94 1f2u h SER 120 N 0.32 -0.44 -0.98 1.72 0.87 -0.88 -1.16 113.55 113.00 1f2u h SER 120 Ca 0.06 -0.09 0.13 0.00 -1.23 0.00 0.00 61.79 60.66 1f2u h SER 120 Cb 0.53 0.11 -0.08 0.00 -0.44 0.00 0.00 62.40 62.52 1f2u h SER 120 CO 0.03 -0.17 0.62 0.00 -0.53 0.00 0.00 176.83 176.79 1f2u h ALA 121 N -0.20 1.59 -0.21 6.23 0.00 -1.17 -0.03 119.26 125.48 1f2u h ALA 121 Ca -0.05 0.02 -0.21 0.00 0.00 0.00 0.00 54.91 54.67 1f2u h ALA 121 Cb 0.51 -0.19 0.01 0.00 0.00 0.00 0.00 17.79 18.11 1f2u h ALA 121 CO 0.09 0.16 -0.68 0.35 0.00 0.00 0.00 179.25 179.17 1f2u h PHE 122 N 0.92 1.07 -0.29 0.00 3.04 -1.22 -2.96 116.94 117.51 1f2u h PHE 122 Ca 0.49 -0.43 -0.10 0.00 3.98 0.00 0.00 57.97 61.90 1f2u h PHE 122 Cb 0.55 -0.18 -0.01 0.00 2.56 0.00 0.00 35.95 38.87 1f2u h PHE 122 CO -0.00 1.26 -0.25 0.52 -2.02 0.00 0.00 178.31 177.82 1f2u h MET 123 N 0.59 0.57 0.00 1.11 2.86 -0.51 -1.61 114.93 117.94 1f2u h MET 123 Ca -0.02 -0.22 -0.04 0.00 -2.06 0.00 0.00 59.70 57.36 1f2u h MET 123 Cb 1.29 -0.03 -0.01 0.00 0.06 0.00 0.00 31.60 32.92 1f2u h MET 123 CO 0.14 0.78 -0.18 1.49 1.06 0.00 0.00 176.91 180.20 1f2u h GLU 124 N 0.50 0.00 0.00 1.72 4.57 -1.01 0.32 114.58 120.68 1f2u h GLU 124 Ca 0.07 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.25 1f2u h GLU 124 Cb 0.70 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.29 1f2u h GLU 124 CO 0.05 0.18 -0.98 1.63 -1.18 0.00 0.00 179.01 178.71 1f2u n LYS 125 N -4.07 0.31 -0.04 1.92 5.02 -1.02 -3.23 118.16 117.05 1f2u n LYS 125 Ca -0.02 0.01 -0.13 0.00 -2.02 0.00 0.00 58.31 56.15 1f2u n LYS 125 Cb 0.25 -1.62 -0.14 0.00 -0.02 0.00 0.00 35.03 33.50 1f2u n LYS 125 CO 0.00 0.00 0.00 -0.11 -0.52 0.00 0.00 177.40 176.77 1f2u n LEU 126 N -2.03 1.31 -3.15 -0.35 7.94 -0.64 -4.88 117.00 115.21 1f2u n LEU 126 Ca 0.02 0.24 0.05 0.00 -1.11 0.00 0.00 56.01 55.21 1f2u n LEU 126 Cb 0.45 -0.17 -0.00 0.00 0.53 0.00 0.00 43.42 44.22 1f2u n LEU 126 CO 0.40 0.57 0.42 -0.51 -1.11 0.00 0.00 177.39 177.16 1f2u s ILE 127 N -2.56 -0.46 0.17 1.96 2.07 0.11 -5.08 121.20 117.41 1f2u s ILE 127 Ca -0.13 0.00 -0.34 0.00 -1.41 0.00 0.00 60.65 58.78 1f2u s ILE 127 Cb 0.07 -0.56 -0.14 0.00 0.13 0.00 0.00 42.46 41.96 1f2u s ILE 127 CO 0.79 0.00 1.57 -0.81 -1.91 0.00 0.00 174.94 174.58 1f2u n PRO 128 N 5.25 2.17 -0.32 3.50 -0.04 -1.20 -4.27 135.00 140.09 1f2u n PRO 128 Ca 0.05 0.78 -0.02 0.00 -0.04 0.00 0.00 63.50 64.27 1f2u n PRO 128 Cb 0.56 -2.54 0.03 0.00 -0.04 0.00 0.00 33.50 31.51 1f2u n PRO 128 CO 0.00 0.00 0.00 -0.92 -0.04 0.00 0.00 175.50 174.54 1f2u h TYR 129 N 5.77 -1.02 -0.78 0.54 3.20 -1.87 -0.13 116.97 122.69 1f2u h TYR 129 Ca -0.45 0.09 0.09 0.00 3.14 0.00 0.00 58.73 61.61 1f2u h TYR 129 Cb 1.25 0.57 -0.07 0.00 1.54 0.00 0.00 36.73 40.02 1f2u h TYR 129 CO 0.62 -0.40 0.42 -0.91 -1.64 0.00 0.00 178.16 176.25 1f2u h ASN 130 N -0.05 0.59 0.10 -2.11 -0.26 -1.99 -0.90 115.58 110.96 1f2u h ASN 130 Ca 0.31 0.05 -0.06 0.00 -0.56 0.00 0.00 56.30 56.04 1f2u h ASN 130 Cb 0.58 -0.06 -0.01 0.00 -1.06 0.00 0.00 38.32 37.78 1f2u h ASN 130 CO -0.89 0.33 -0.21 0.40 -1.06 0.00 0.00 177.43 176.01 1f2u h ILE 131 N 0.71 1.21 -0.32 2.81 5.03 -1.41 -1.73 117.51 123.81 1f2u h ILE 131 Ca 0.38 -0.98 -0.12 0.00 -0.12 0.00 0.00 64.86 64.02 1f2u h ILE 131 Cb 0.36 1.36 -0.01 0.00 -3.03 0.00 0.00 36.82 35.51 1f2u h ILE 131 CO -0.25 0.30 -0.26 0.15 -0.68 0.00 0.00 178.15 177.41 1f2u h PHE 132 N 0.20 0.88 -0.01 1.37 3.57 -0.62 -2.41 116.94 119.90 1f2u h PHE 132 Ca 0.03 -0.25 -0.16 0.00 3.53 0.00 0.00 57.97 61.12 1f2u h PHE 132 Cb 0.49 -0.19 -0.02 0.00 2.79 0.00 0.00 35.95 39.03 1f2u h PHE 132 CO 0.01 1.00 -0.74 -0.07 -2.23 0.00 0.00 178.31 176.27 1f2u h LEU 133 N 0.51 0.14 -2.98 0.59 3.38 -0.74 0.33 115.31 116.54 1f2u h LEU 133 Ca 0.06 -0.10 0.00 0.00 0.09 0.00 0.00 57.88 57.93 1f2u h LEU 133 Cb 0.82 -0.04 0.00 0.00 0.09 0.00 0.00 40.66 41.53 1f2u h LEU 133 CO 0.07 0.83 0.00 -3.20 0.09 0.00 0.00 178.44 176.23 1f2u n ASN 134 N -3.72 2.39 0.00 -0.43 5.15 -0.69 -4.58 115.26 113.38 1f2u n ASN 134 Ca -0.02 -2.13 0.00 0.00 -0.60 0.00 0.00 54.58 51.83 1f2u n ASN 134 Cb 0.72 -0.13 0.00 0.00 -0.53 0.00 0.00 39.78 39.84 1f2u n ASN 134 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1f2u n ALA 135 N -0.27 0.89 -0.00 5.20 0.00 -0.92 -4.99 120.51 120.41 1f2u n ALA 135 Ca 0.06 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.46 1f2u n ALA 135 Cb 0.36 0.02 -0.01 0.00 0.00 0.00 0.00 19.45 19.82 1f2u n ALA 135 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.50 176.61 1f2u n ILE 136 N -0.67 0.79 -3.47 0.00 5.41 -0.53 -4.96 119.36 115.94 1f2u n ILE 136 Ca 0.00 0.14 -0.43 0.00 1.00 0.00 0.00 62.75 63.46 1f2u n ILE 136 Cb 0.05 -1.66 -0.08 0.00 -0.71 0.00 0.00 39.64 37.24 1f2u n ILE 136 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 176.55 176.08 1f2u s TYR 137 N -2.14 3.29 -0.54 1.39 5.04 0.10 -5.03 117.35 119.46 1f2u s TYR 137 Ca -0.07 -1.23 -0.17 0.00 -2.44 0.00 0.00 57.07 53.16 1f2u s TYR 137 Cb 0.02 -3.17 0.11 0.00 0.35 0.00 0.00 41.96 39.27 1f2u s TYR 137 CO 0.09 -0.85 0.56 0.42 -1.34 0.00 0.00 175.55 174.43 1f2u s ILE 138 N 1.54 5.07 1.01 3.14 1.09 -1.26 -4.64 121.20 127.15 1f2u s ILE 138 Ca 0.04 -1.19 -0.12 0.00 -1.10 0.00 0.00 60.65 58.28 1f2u s ILE 138 Cb -0.24 -4.35 0.20 0.00 -1.06 0.00 0.00 42.46 37.01 1f2u s ILE 138 CO 0.04 -0.90 1.08 -0.13 -0.10 0.00 0.00 174.94 174.93 1f2u s ARG 139 N 2.03 0.27 0.29 2.79 0.52 -1.26 -4.88 118.95 118.71 1f2u s ARG 139 Ca 0.07 1.00 -0.30 0.00 -0.52 0.00 0.00 55.73 55.97 1f2u s ARG 139 Cb -0.26 -1.68 -0.11 0.00 0.52 0.00 0.00 34.95 33.41 1f2u s ARG 139 CO 0.05 -2.97 1.60 -1.14 0.02 0.00 0.00 175.30 172.87 1f2u s GLN 140 N -4.67 4.11 0.00 3.54 0.74 -1.26 -1.87 119.66 120.25 1f2u s GLN 140 Ca 0.66 2.59 0.00 0.00 0.05 0.00 0.00 55.36 58.66 1f2u s GLN 140 Cb -0.22 -3.02 0.00 0.00 1.10 0.00 0.00 33.01 30.87 1f2u s GLN 140 CO 0.60 -0.65 0.00 0.41 -0.55 0.00 0.00 175.29 175.11 1f2u n GLY 141 N 2.20 1.16 0.78 2.59 0.00 -1.26 -4.90 105.19 105.76 1f2u n GLY 141 Ca 0.08 0.00 0.07 0.00 0.00 0.00 0.00 46.02 46.18 1f2u n GLY 141 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1f2u n GLN 142 N -2.00 2.90 -0.31 1.61 1.13 -0.78 -4.76 117.38 115.17 1f2u n GLN 142 Ca 0.00 -2.53 -0.04 0.00 -1.94 0.00 0.00 57.00 52.49 1f2u n GLN 142 Cb 0.00 -1.62 0.08 0.00 0.11 0.00 0.00 30.24 28.81 1f2u n GLN 142 CO 0.00 0.00 0.00 0.82 -1.44 0.00 0.00 177.06 176.44 1f2u h ILE 143 N 1.85 1.24 -0.61 5.09 2.04 -1.91 -2.77 117.51 122.44 1f2u h ILE 143 Ca 0.00 -0.60 0.00 0.00 1.00 0.00 0.00 64.86 65.26 1f2u h ILE 143 Cb 1.16 0.11 0.00 0.00 -0.74 0.00 0.00 36.82 37.35 1f2u h ILE 143 CO 0.14 0.27 0.00 -0.90 0.00 0.00 0.00 178.15 177.66 1f2u n ASP 144 N -4.39 3.31 -0.09 1.72 5.75 -1.26 -4.22 116.55 117.37 1f2u n ASP 144 Ca 0.08 -2.00 0.05 0.00 -0.01 0.00 0.00 54.79 52.91 1f2u n ASP 144 Cb 0.09 -0.41 0.38 0.00 -1.03 0.00 0.00 41.12 40.16 1f2u n ASP 144 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1f2u h ALA 145 N 4.15 1.69 0.00 2.12 0.00 -1.81 -0.51 119.26 124.89 1f2u h ALA 145 Ca 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1f2u h ALA 145 Cb 0.83 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 18.43 1f2u h ALA 145 CO 0.00 0.26 0.02 0.97 0.00 0.00 0.00 179.25 180.50 1f2u h ILE 146 N 0.67 0.00 0.00 0.00 2.10 -1.77 0.23 117.51 118.74 1f2u h ILE 146 Ca 0.22 0.00 -0.09 0.00 1.08 0.00 0.00 64.86 66.07 1f2u h ILE 146 Cb 0.05 0.87 -0.01 0.00 -1.09 0.00 0.00 36.82 36.63 1f2u h ILE 146 CO -0.06 0.00 -0.44 -0.07 -1.08 0.00 0.00 178.15 176.51 1f2u h LEU 147 N 0.00 0.00 -8.37 2.19 3.38 -1.40 -3.42 115.31 107.69 1f2u h LEU 147 Ca 0.00 0.00 -0.37 0.00 0.09 0.00 0.00 57.88 57.60 1f2u h LEU 147 Cb 0.05 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.76 1f2u h LEU 147 CO 0.00 0.44 1.00 -1.61 0.09 0.00 0.00 178.44 178.36 1f2u s GLU 148 N -3.09 2.48 0.00 1.13 2.02 0.07 -5.20 118.70 116.12 1f2u s GLU 148 Ca 0.04 0.25 0.00 0.00 0.02 0.00 0.00 54.97 55.28 1f2u s GLU 148 Cb 0.08 -4.73 0.00 0.00 0.10 0.00 0.00 34.13 29.58 1f2u s GLU 148 CO 0.73 -3.19 0.00 0.45 0.02 0.00 0.00 175.26 173.27