#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 0.33 0.14 2.12 2.20 -0.56 -4.98 119.74 118.98 1f2u s LYS 2 Ca 0.00 0.70 -0.25 0.00 -0.36 0.00 0.00 55.97 56.06 1f2u s LYS 2 Cb 0.00 -0.06 -0.07 0.00 -1.51 0.00 0.00 37.83 36.19 1f2u s LYS 2 CO 0.00 -0.16 0.76 -0.51 -0.36 0.00 0.00 175.35 175.08 1f2u s LEU 3 N 1.35 4.56 -0.04 5.43 1.43 -1.26 -0.74 118.68 129.41 1f2u s LEU 3 Ca -0.09 1.59 -0.07 0.00 -1.03 0.00 0.00 54.13 54.52 1f2u s LEU 3 Cb -0.09 -3.26 -0.02 0.00 0.03 0.00 0.00 46.19 42.85 1f2u s LEU 3 CO -0.11 0.18 -0.13 -0.62 0.23 0.00 0.00 176.35 175.89 1f2u n GLU 4 N 1.83 0.20 -3.86 1.70 1.02 0.29 -4.44 120.64 117.38 1f2u n GLU 4 Ca -0.05 0.08 -0.12 0.00 -0.02 0.00 0.00 57.16 57.05 1f2u n GLU 4 Cb 0.49 -0.78 -0.14 0.00 -0.02 0.00 0.00 31.44 30.99 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 -2.01 0.05 -0.08 3.49 3.52 -0.97 0.11 118.95 123.05 1f2u s ARG 5 Ca -0.11 0.02 0.02 0.00 -0.13 0.00 0.00 55.73 55.53 1f2u s ARG 5 Cb 0.02 0.02 0.01 0.00 -1.56 0.00 0.00 34.95 33.44 1f2u s ARG 5 CO 0.16 -0.01 -0.15 0.54 -0.81 0.00 0.00 175.30 175.04 1f2u s VAL 6 N -0.05 1.37 -0.17 7.11 0.11 0.24 -1.06 120.40 127.96 1f2u s VAL 6 Ca -0.01 -0.60 -0.00 0.00 -2.93 0.00 0.00 61.98 58.44 1f2u s VAL 6 Cb -0.01 -1.24 0.00 0.00 -1.53 0.00 0.00 36.38 33.60 1f2u s VAL 6 CO 0.00 0.41 -0.14 -0.89 -3.33 0.00 0.00 175.10 171.15 1f2u s THR 7 N 0.72 2.66 -0.10 5.04 2.01 -0.11 -0.88 115.64 124.98 1f2u s THR 7 Ca -0.13 -0.76 0.01 0.00 0.31 0.00 0.00 61.69 61.13 1f2u s THR 7 Cb -0.16 -2.14 0.02 0.00 0.01 0.00 0.00 72.50 70.23 1f2u s THR 7 CO 0.03 0.50 -0.13 -0.69 -0.69 0.00 0.00 174.62 173.64 1f2u s VAL 8 N 1.05 1.33 -0.11 3.82 1.01 0.10 -1.29 120.40 126.31 1f2u s VAL 8 Ca -0.01 -0.53 0.03 0.00 0.00 0.00 0.00 61.98 61.47 1f2u s VAL 8 Cb -0.15 -1.24 0.01 0.00 0.00 0.00 0.00 36.38 35.01 1f2u s VAL 8 CO -0.04 0.41 -0.20 -0.54 0.00 0.00 0.00 175.10 174.73 1f2u s LYS 9 N 1.09 2.67 -1.21 2.72 1.02 0.80 -0.69 119.74 126.15 1f2u s LYS 9 Ca -0.05 -0.73 -0.03 0.00 0.02 0.00 0.00 55.97 55.17 1f2u s LYS 9 Cb -0.14 -2.14 -0.01 0.00 -0.52 0.00 0.00 37.83 35.01 1f2u s LYS 9 CO -0.02 0.03 0.84 0.09 -0.92 0.00 0.00 175.35 175.37 1f2u n ASN 10 N 3.94 -2.79 -3.97 2.83 5.03 0.85 -1.08 115.26 120.07 1f2u n ASN 10 Ca -0.20 -0.75 -0.31 0.00 0.87 0.00 0.00 54.58 54.19 1f2u n ASN 10 Cb 0.52 -4.55 -0.16 0.00 -1.02 0.00 0.00 39.78 34.57 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 -3.50 2.53 0.00 3.10 2.19 -0.32 -1.87 117.98 120.11 1f2u s PHE 11 Ca 0.12 -1.82 0.00 0.00 0.33 0.00 0.00 56.93 55.56 1f2u s PHE 11 Cb -0.03 -1.64 0.00 0.00 -1.31 0.00 0.00 43.02 40.05 1f2u s PHE 11 CO 0.78 -0.79 0.00 0.54 1.83 0.00 0.00 175.22 177.58 1f2u n ARG 12 N 4.64 0.00 0.00 10.12 1.74 0.17 0.03 116.66 133.35 1f2u n ARG 12 Ca -0.13 0.00 0.11 0.00 -0.77 0.00 0.00 57.85 57.06 1f2u n ARG 12 Cb 0.44 0.00 0.59 0.00 -1.02 0.00 0.00 32.46 32.47 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 4.02 0.00 -4.63 0.55 3.41 -1.26 -4.35 113.62 111.37 1f2u n SER 13 Ca 0.00 -0.21 -0.41 0.00 -0.26 0.00 0.00 58.87 57.99 1f2u n SER 13 Cb 0.00 -0.21 -0.06 0.00 -0.26 0.00 0.00 64.21 63.68 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 -2.42 3.27 -0.14 7.33 3.76 0.10 -4.92 115.29 122.28 1f2u s HIS 14 Ca 0.25 0.89 -0.10 0.00 -0.15 0.00 0.00 55.06 55.94 1f2u s HIS 14 Cb 0.15 -2.97 -0.06 0.00 1.11 0.00 0.00 32.58 30.81 1f2u s HIS 14 CO 0.32 -0.39 -0.00 1.03 -0.85 0.00 0.00 174.74 174.84 1f2u h SER 15 N 7.89 0.00 -1.29 1.40 0.87 -1.84 0.28 113.55 120.86 1f2u h SER 15 Ca -0.25 -0.15 -0.15 0.00 -1.23 0.00 0.00 61.79 60.01 1f2u h SER 15 Cb 1.11 0.00 -0.23 0.00 -0.44 0.00 0.00 62.40 62.84 1f2u h SER 15 CO 0.82 0.82 -0.52 -0.62 -0.53 0.00 0.00 176.83 176.81 1f2u s ASP 16 N -5.90 -0.73 0.03 6.23 -1.08 -1.25 -1.59 116.67 112.38 1f2u s ASP 16 Ca -0.14 -0.97 0.08 0.00 -0.52 0.00 0.00 52.55 51.00 1f2u s ASP 16 Cb 0.02 1.55 -0.03 0.00 -1.46 0.00 0.00 42.92 43.00 1f2u s ASP 16 CO 0.26 -0.20 -0.21 -0.89 0.52 0.00 0.00 175.17 174.64 1f2u s THR 17 N 1.78 2.51 -0.04 1.71 2.01 0.14 -4.99 115.64 118.76 1f2u s THR 17 Ca 0.16 -1.21 -0.01 0.00 0.31 0.00 0.00 61.69 60.94 1f2u s THR 17 Cb -0.08 -2.01 0.03 0.00 0.01 0.00 0.00 72.50 70.46 1f2u s THR 17 CO -0.07 0.40 0.03 -0.69 -0.69 0.00 0.00 174.62 173.60 1f2u s VAL 18 N -0.83 0.06 -0.02 3.82 1.01 -1.26 0.01 120.40 123.19 1f2u s VAL 18 Ca 0.13 0.27 0.05 0.00 0.00 0.00 0.00 61.98 62.43 1f2u s VAL 18 Cb -0.10 -0.25 -0.01 0.00 0.00 0.00 0.00 36.38 36.02 1f2u s VAL 18 CO 0.03 0.18 -0.18 -0.69 0.00 0.00 0.00 175.10 174.44 1f2u s VAL 19 N 1.76 1.41 -0.23 2.92 1.01 -0.06 -4.98 120.40 122.22 1f2u s VAL 19 Ca 0.00 -0.76 -0.04 0.00 0.00 0.00 0.00 61.98 61.19 1f2u s VAL 19 Cb -0.12 -1.17 0.00 0.00 0.00 0.00 0.00 36.38 35.08 1f2u s VAL 19 CO -0.03 0.40 -0.04 -0.70 0.00 0.00 0.00 175.10 174.73 1f2u s GLU 20 N -0.37 3.24 -0.07 2.72 2.56 -1.26 -0.59 118.70 124.92 1f2u s GLU 20 Ca 0.06 -0.72 -0.08 0.00 0.00 0.00 0.00 54.97 54.22 1f2u s GLU 20 Cb -0.07 -3.03 -0.04 0.00 2.00 0.00 0.00 34.13 32.99 1f2u s GLU 20 CO -0.00 -0.26 0.21 -0.06 -0.56 0.00 0.00 175.26 174.59 1f2u s PHE 21 N 1.45 3.62 0.17 5.30 0.08 0.30 -4.99 117.98 123.91 1f2u s PHE 21 Ca 0.04 0.63 0.00 0.00 0.12 0.00 0.00 56.93 57.72 1f2u s PHE 21 Cb -0.15 -2.02 -0.00 0.00 -0.57 0.00 0.00 43.02 40.29 1f2u s PHE 21 CO -0.03 0.70 0.00 1.63 -0.10 0.00 0.00 175.22 177.42 1f2u n LYS 22 N 1.80 1.57 -1.78 0.44 5.02 -1.26 -4.43 118.16 119.52 1f2u n LYS 22 Ca -0.17 -1.22 -0.30 0.00 -2.02 0.00 0.00 58.31 54.60 1f2u n LYS 22 Cb 0.54 0.33 0.07 0.00 -0.02 0.00 0.00 35.03 35.95 1f2u n LYS 22 CO 0.00 0.00 0.00 -1.21 -0.52 0.00 0.00 177.40 175.67 1f2u s GLU 23 N -2.60 2.51 2.30 1.97 2.02 -1.26 -4.83 118.70 118.81 1f2u s GLU 23 Ca 0.00 0.48 0.00 0.00 0.02 0.00 0.00 54.97 55.47 1f2u s GLU 23 Cb 0.00 -1.98 0.00 0.00 0.10 0.00 0.00 34.13 32.25 1f2u s GLU 23 CO 0.00 -1.28 0.00 0.41 0.02 0.00 0.00 175.26 174.41 1f2u n GLY 24 N -2.74 -1.12 3.54 -1.39 0.00 -1.26 -4.73 105.19 97.49 1f2u n GLY 24 Ca 0.07 -1.24 -0.43 0.00 0.00 0.00 0.00 46.02 44.42 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 4.66 -0.39 -0.61 1.01 -1.26 -5.01 121.20 119.60 1f2u s ILE 25 Ca 0.00 0.45 -0.16 0.00 0.00 0.00 0.00 60.65 60.94 1f2u s ILE 25 Cb 0.00 -4.31 0.01 0.00 0.01 0.00 0.00 42.46 38.17 1f2u s ILE 25 CO 0.00 -0.69 0.39 0.20 0.00 0.00 0.00 174.94 174.84 1f2u s ASN 26 N 2.11 6.18 -0.10 3.58 0.01 -1.26 -5.07 114.94 120.38 1f2u s ASN 26 Ca 0.30 -0.53 -0.03 0.00 -0.71 0.00 0.00 52.86 51.88 1f2u s ASN 26 Cb -0.12 -2.21 -0.03 0.00 0.41 0.00 0.00 41.25 39.30 1f2u s ASN 26 CO 0.22 -0.48 0.02 -0.22 -1.51 0.00 0.00 177.10 175.14 1f2u s LEU 27 N 2.04 3.68 -0.26 0.60 2.96 -1.26 -5.08 118.68 121.36 1f2u s LEU 27 Ca 0.11 0.16 0.03 0.00 -0.22 0.00 0.00 54.13 54.21 1f2u s LEU 27 Cb -0.17 -1.86 0.06 0.00 0.50 0.00 0.00 46.19 44.72 1f2u s LEU 27 CO 0.12 0.35 -0.09 -0.63 -1.32 0.00 0.00 176.35 174.79 1f2u s ILE 28 N -0.68 2.07 -0.13 6.68 1.01 -1.26 -5.10 121.20 123.79 1f2u s ILE 28 Ca 0.11 -1.64 -0.10 0.00 0.00 0.00 0.00 60.65 59.02 1f2u s ILE 28 Cb -0.12 -2.24 -0.05 0.00 0.01 0.00 0.00 42.46 40.07 1f2u s ILE 28 CO 0.02 -0.09 0.21 -0.63 0.00 0.00 0.00 174.94 174.45 1f2u s ILE 29 N 1.13 5.37 0.19 2.92 1.09 -1.26 -5.05 121.20 125.59 1f2u s ILE 29 Ca -0.07 0.38 -0.23 0.00 -1.10 0.00 0.00 60.65 59.64 1f2u s ILE 29 Cb -0.20 -3.52 0.05 0.00 -1.06 0.00 0.00 42.46 37.74 1f2u s ILE 29 CO -0.06 0.52 0.69 -0.83 -0.10 0.00 0.00 174.94 175.17 1f2u s GLY 30 N -0.39 -0.38 0.71 6.18 0.00 -1.26 -5.07 107.32 107.11 1f2u s GLY 30 Ca 0.15 0.19 -0.05 0.00 0.00 0.00 0.00 44.72 45.02 1f2u s GLY 30 CO 0.04 0.07 1.00 1.20 0.00 0.00 0.00 173.10 175.41 1f2u s GLN 31 N -3.74 1.94 0.29 2.90 -0.21 -1.26 -4.96 119.66 114.62 1f2u s GLN 31 Ca 0.06 -0.59 -0.30 0.00 0.02 0.00 0.00 55.36 54.55 1f2u s GLN 31 Cb -0.03 -2.23 -0.13 0.00 1.00 0.00 0.00 33.01 31.62 1f2u s GLN 31 CO -0.04 -1.34 1.39 0.09 -2.12 0.00 0.00 175.29 173.27 1f2u n ASN 32 N -2.89 2.89 -0.73 5.90 5.03 -1.26 -1.79 115.26 122.41 1f2u n ASN 32 Ca 0.11 1.17 -0.10 0.00 0.87 0.00 0.00 54.58 56.63 1f2u n ASN 32 Cb 0.60 -1.47 -0.04 0.00 -1.02 0.00 0.00 39.78 37.85 1f2u n ASN 32 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 1f2u n GLY 33 N 1.62 1.09 0.11 7.41 0.00 -1.26 -4.92 105.19 109.24 1f2u n GLY 33 Ca 0.09 -0.42 0.08 0.00 0.00 0.00 0.00 46.02 45.76 1f2u n GLY 33 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1f2u n SER 34 N 0.05 0.85 0.00 1.61 3.41 -0.74 -4.99 113.62 113.81 1f2u n SER 34 Ca -0.10 0.34 0.00 0.00 -0.26 0.00 0.00 58.87 58.86 1f2u n SER 34 Cb 0.36 0.36 0.00 0.00 -0.26 0.00 0.00 64.21 64.67 1f2u n SER 34 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1f2u n GLY 35 N 1.25 0.58 0.42 5.00 0.00 -1.26 -4.99 105.19 106.19 1f2u n GLY 35 Ca -0.03 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.84 -0.12 1.61 1.57 -1.94 -1.95 116.57 114.90 1f2u h LYS 36 Ca 0.00 0.06 -0.06 0.00 -1.87 0.00 0.00 60.65 58.77 1f2u h LYS 36 Cb 0.00 0.19 -0.01 0.00 0.08 0.00 0.00 32.23 32.49 1f2u h LYS 36 CO 0.00 -0.56 -0.22 0.77 -0.57 0.00 0.00 179.45 178.88 1f2u h SER 37 N -0.87 0.20 -0.61 0.86 0.02 -1.98 -2.03 113.55 109.14 1f2u h SER 37 Ca -0.06 -0.05 0.02 0.00 -0.84 0.00 0.00 61.79 60.86 1f2u h SER 37 Cb 0.74 -0.05 -0.04 0.00 0.14 0.00 0.00 62.40 63.19 1f2u h SER 37 CO -0.02 0.43 0.38 0.28 -1.14 0.00 0.00 176.83 176.76 1f2u h SER 38 N 0.20 0.62 -0.44 3.07 0.02 -1.94 0.46 113.55 115.52 1f2u h SER 38 Ca 0.03 -0.00 -0.04 0.00 -0.84 0.00 0.00 61.79 60.94 1f2u h SER 38 Cb 0.50 -0.14 -0.02 0.00 0.14 0.00 0.00 62.40 62.88 1f2u h SER 38 CO 0.03 0.44 0.10 0.25 -1.14 0.00 0.00 176.83 176.51 1f2u h LEU 39 N 0.75 0.68 -0.46 5.07 5.85 -0.64 -1.57 115.31 124.99 1f2u h LEU 39 Ca 0.24 -0.24 -0.02 0.00 0.84 0.00 0.00 57.88 58.71 1f2u h LEU 39 Cb 0.00 -0.18 -0.02 0.00 0.37 0.00 0.00 40.66 40.83 1f2u h LEU 39 CO -0.09 0.74 0.22 -0.07 -0.34 0.00 0.00 178.44 178.90 1f2u h LEU 40 N 0.59 0.60 -1.74 2.25 3.38 -1.00 -2.25 115.31 117.13 1f2u h LEU 40 Ca 0.14 -0.13 -0.03 0.00 0.09 0.00 0.00 57.88 57.95 1f2u h LEU 40 Cb 0.33 -0.15 -0.00 0.00 0.09 0.00 0.00 40.66 40.92 1f2u h LEU 40 CO 0.00 0.56 -0.13 0.44 0.09 0.00 0.00 178.44 179.40 1f2u h ASP 41 N 0.60 0.00 -0.24 -0.43 3.32 -0.00 -2.10 116.42 117.56 1f2u h ASP 41 Ca 0.16 0.00 -0.16 0.00 0.02 0.00 0.00 57.03 57.05 1f2u h ASP 41 Cb 0.12 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.66 1f2u h ASP 41 CO -0.02 0.13 -0.43 0.00 -1.72 0.00 0.00 179.24 177.20 1f2u h ALA 42 N 1.87 0.64 -0.51 3.45 0.00 -0.72 -0.33 119.26 123.66 1f2u h ALA 42 Ca -0.00 -0.47 -0.05 0.00 0.00 0.00 0.00 54.91 54.39 1f2u h ALA 42 Cb 0.43 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.09 1f2u h ALA 42 CO 0.02 0.67 0.14 0.82 0.00 0.00 0.00 179.25 180.90 1f2u h ILE 43 N 0.64 1.24 -0.41 0.00 2.04 -0.89 0.16 117.51 120.29 1f2u h ILE 43 Ca 0.04 -0.83 -0.02 0.00 1.00 0.00 0.00 64.86 65.06 1f2u h ILE 43 Cb 1.00 0.80 -0.02 0.00 -0.74 0.00 0.00 36.82 37.86 1f2u h ILE 43 CO 0.10 0.30 0.18 0.25 0.00 0.00 0.00 178.15 178.98 1f2u h LEU 44 N 0.70 0.56 -0.63 1.44 5.85 -1.23 -0.64 115.31 121.36 1f2u h LEU 44 Ca 0.16 -0.15 -0.02 0.00 0.84 0.00 0.00 57.88 58.72 1f2u h LEU 44 Cb 0.31 -0.14 -0.03 0.00 0.37 0.00 0.00 40.66 41.17 1f2u h LEU 44 CO -0.00 0.55 0.33 0.58 -0.34 0.00 0.00 178.44 179.56 1f2u h VAL 45 N 0.52 1.21 -0.65 1.05 2.07 -0.77 -1.00 116.25 118.69 1f2u h VAL 45 Ca 0.14 -0.56 -0.03 0.00 0.82 0.00 0.00 66.70 67.07 1f2u h VAL 45 Cb 0.16 0.41 -0.03 0.00 -1.52 0.00 0.00 31.29 30.31 1f2u h VAL 45 CO -0.01 0.23 0.28 1.23 0.02 0.00 0.00 177.57 179.32 1f2u h GLY 46 N 0.87 1.00 0.14 2.17 0.00 -0.37 -1.78 103.07 105.09 1f2u h GLY 46 Ca 0.22 -0.49 -0.00 0.00 0.00 0.00 0.00 47.33 47.06 1f2u h GLY 46 CO -0.03 0.47 -0.02 1.41 0.00 0.00 0.00 176.54 178.37 1f2u h LEU 47 N 0.92 -0.04 -2.89 3.11 3.38 -0.80 -3.42 115.31 115.58 1f2u h LEU 47 Ca 0.22 -0.66 0.00 0.00 0.09 0.00 0.00 57.88 57.53 1f2u h LEU 47 Cb 0.14 0.01 0.00 0.00 0.09 0.00 0.00 40.66 40.90 1f2u h LEU 47 CO -0.02 0.74 0.00 -1.22 0.09 0.00 0.00 178.44 178.02 1f2u n TYR 48 N -4.73 0.44 -1.68 1.13 4.01 -0.41 -4.92 117.16 111.01 1f2u n TYR 48 Ca -0.08 -0.50 -0.43 0.00 -0.16 0.00 0.00 57.90 56.73 1f2u n TYR 48 Cb 0.34 -0.03 -0.01 0.00 -0.31 0.00 0.00 39.34 39.33 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 0.47 2.11 -2.66 -0.72 -0.00 -0.67 -3.91 117.44 112.05 1f2u n TRP 49 Ca 0.11 0.58 -0.42 0.00 -0.00 0.00 0.00 57.50 57.77 1f2u n TRP 49 Cb 0.42 -2.39 -0.03 0.00 -0.00 0.00 0.00 31.31 29.31 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 -1.79 4.51 0.14 5.87 0.04 -1.26 -4.76 135.00 137.77 1f2u s PRO 50 Ca 0.56 1.46 -0.01 0.00 0.04 0.00 0.00 61.00 63.06 1f2u s PRO 50 Cb -0.59 -3.46 -0.04 0.00 0.04 0.00 0.00 34.50 30.44 1f2u s PRO 50 CO 0.62 -0.13 0.33 -0.51 0.04 0.00 0.00 177.00 177.34 1f2u s LEU 51 N 1.23 4.29 -0.52 -3.56 1.43 -1.25 -5.00 118.68 115.29 1f2u s LEU 51 Ca 0.52 0.38 0.03 0.00 -1.03 0.00 0.00 54.13 54.04 1f2u s LEU 51 Cb -0.22 -3.12 0.41 0.00 0.03 0.00 0.00 46.19 43.30 1f2u s LEU 51 CO 0.26 0.05 1.36 -1.14 0.23 0.00 0.00 176.35 177.11 1f2u n ARG 52 N -0.22 3.27 -3.38 1.70 0.63 -1.26 -4.96 116.66 112.45 1f2u n ARG 52 Ca -0.04 -4.19 -0.39 0.00 -0.92 0.00 0.00 57.85 52.30 1f2u n ARG 52 Cb 0.53 -2.26 -0.09 0.00 0.45 0.00 0.00 32.46 31.09 1f2u n ARG 52 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 1f2u s ILE 53 N -5.28 5.17 0.36 5.15 1.01 -1.26 -4.99 121.20 121.35 1f2u s ILE 53 Ca 0.50 0.57 0.09 0.00 0.00 0.00 0.00 60.65 61.82 1f2u s ILE 53 Cb 0.42 -3.71 0.32 0.00 0.01 0.00 0.00 42.46 39.50 1f2u s ILE 53 CO -0.20 0.14 1.87 0.50 0.00 0.00 0.00 174.94 177.26 1f2u h LYS 54 N 8.17 0.65 -0.63 2.79 3.64 -2.07 -2.49 116.57 126.64 1f2u h LYS 54 Ca -0.31 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.03 1f2u h LYS 54 Cb 1.16 -0.15 0.00 0.00 -0.41 0.00 0.00 32.23 32.83 1f2u h LYS 54 CO 0.65 0.43 0.00 -0.40 -2.27 0.00 0.00 179.45 177.86 1f2u n ASP 55 N -4.56 2.61 -3.76 4.20 5.75 -1.26 -4.61 116.55 114.93 1f2u n ASP 55 Ca 0.17 -2.26 -0.30 0.00 -0.01 0.00 0.00 54.79 52.40 1f2u n ASP 55 Cb 0.47 -0.44 -0.15 0.00 -1.03 0.00 0.00 41.12 39.97 1f2u n ASP 55 CO 0.00 0.00 0.00 -0.63 -0.11 0.00 0.00 177.20 176.46 1f2u s ILE 56 N -1.70 1.08 -0.07 2.12 1.01 -0.94 -5.08 121.20 117.62 1f2u s ILE 56 Ca 0.24 -1.60 0.05 0.00 0.00 0.00 0.00 60.65 59.34 1f2u s ILE 56 Cb 0.16 -1.81 -0.01 0.00 0.01 0.00 0.00 42.46 40.81 1f2u s ILE 56 CO 0.10 -0.69 -0.22 -0.54 0.00 0.00 0.00 174.94 173.60 1f2u s LYS 57 N 1.44 2.71 0.20 2.79 1.02 -1.26 -4.76 119.74 121.87 1f2u s LYS 57 Ca 0.11 -0.84 -0.18 0.00 0.02 0.00 0.00 55.97 55.07 1f2u s LYS 57 Cb -0.18 -2.28 0.16 0.00 -0.52 0.00 0.00 37.83 35.02 1f2u s LYS 57 CO -0.21 0.37 1.60 -0.22 -0.92 0.00 0.00 175.35 175.97 1f2u h LYS 58 N 6.11 -0.12 0.00 1.68 3.64 -1.98 0.41 116.57 126.30 1f2u h LYS 58 Ca -0.32 0.01 -0.02 0.00 -1.27 0.00 0.00 60.65 59.05 1f2u h LYS 58 Cb 1.18 0.03 -0.00 0.00 -0.41 0.00 0.00 32.23 33.03 1f2u h LYS 58 CO 0.49 -0.08 -0.08 0.38 -2.27 0.00 0.00 179.45 177.89 1f2u h ASP 59 N -0.12 0.00 0.24 4.20 2.03 -2.00 -3.10 116.42 117.68 1f2u h ASP 59 Ca 0.26 0.00 -0.33 0.00 -0.73 0.00 0.00 57.03 56.23 1f2u h ASP 59 Cb 0.53 0.00 -0.06 0.00 -0.83 0.00 0.00 39.33 38.97 1f2u h ASP 59 CO -0.68 0.08 -2.05 -0.62 -1.03 0.00 0.00 179.24 174.95 1f2u n GLU 60 N -3.66 0.66 0.00 4.15 1.02 0.65 -4.46 120.64 119.00 1f2u n GLU 60 Ca -0.02 0.15 0.14 0.00 -0.02 0.00 0.00 57.16 57.41 1f2u n GLU 60 Cb 0.19 -1.66 0.66 0.00 -0.02 0.00 0.00 31.44 30.62 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 -2.92 0.00 -2.00 -0.32 1.16 0.11 -4.81 117.46 108.68 1f2u n PHE 61 Ca -0.25 0.00 -0.42 0.00 -1.87 0.00 0.00 57.45 54.91 1f2u n PHE 61 Cb 1.10 -0.40 -0.03 0.00 -1.61 0.00 0.00 39.48 38.54 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 -2.80 2.85 0.19 1.97 2.01 -1.24 -0.66 115.64 117.96 1f2u s THR 62 Ca 0.20 0.59 -0.33 0.00 0.31 0.00 0.00 61.69 62.47 1f2u s THR 62 Cb 0.19 -3.38 -0.13 0.00 0.01 0.00 0.00 72.50 69.19 1f2u s THR 62 CO 0.48 0.04 1.65 1.17 -0.69 0.00 0.00 174.62 177.27 1f2u n LYS 63 N 4.06 2.48 -1.67 4.92 4.81 -0.78 -4.65 118.16 127.33 1f2u n LYS 63 Ca 0.13 0.89 -0.47 0.00 -0.87 0.00 0.00 58.31 57.99 1f2u n LYS 63 Cb 0.40 -2.70 -0.04 0.00 0.02 0.00 0.00 35.03 32.70 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 3.60 0.16 -0.00 3.15 0.31 -1.26 -0.91 118.33 123.38 1f2u n VAL 64 Ca 0.16 -0.03 0.00 0.00 -0.01 0.00 0.00 64.34 64.46 1f2u n VAL 64 Cb 0.32 -1.57 0.00 0.00 -0.91 0.00 0.00 33.84 31.68 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 3.62 0.12 3.67 2.92 0.00 -1.26 -5.07 105.19 109.20 1f2u n GLY 65 Ca 0.19 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.91 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 -2.00 3.55 0.00 4.61 0.00 -0.09 -5.07 121.76 122.75 1f2u s ALA 66 Ca 0.00 -1.38 0.00 0.00 0.00 0.00 0.00 51.96 50.58 1f2u s ALA 66 Cb 0.00 0.15 0.00 0.00 0.00 0.00 0.00 23.12 23.27 1f2u s ALA 66 CO 0.00 -0.09 0.00 0.54 0.00 0.00 0.00 175.76 176.21 1f2u n ARG 67 N -1.09 1.80 -2.92 0.00 1.74 -1.26 -4.77 116.66 110.16 1f2u n ARG 67 Ca -0.11 0.00 -0.43 0.00 -0.77 0.00 0.00 57.85 56.54 1f2u n ARG 67 Cb 0.67 -0.83 -0.05 0.00 -1.02 0.00 0.00 32.46 31.23 1f2u n ARG 67 CO 0.00 0.00 0.00 0.34 -1.52 0.00 0.00 177.63 176.45 1f2u s ASP 68 N -2.74 6.27 -0.26 0.55 2.15 -1.26 -0.91 116.67 120.47 1f2u s ASP 68 Ca 0.00 -0.67 -0.11 0.00 0.43 0.00 0.00 52.55 52.19 1f2u s ASP 68 Cb 0.00 -2.40 -0.05 0.00 -0.30 0.00 0.00 42.92 40.18 1f2u s ASP 68 CO 0.00 -1.21 0.21 -0.89 -0.17 0.00 0.00 175.17 173.11 1f2u s THR 69 N 3.65 5.31 -0.09 1.71 2.01 -0.16 -4.39 115.64 123.69 1f2u s THR 69 Ca 0.24 0.25 0.02 0.00 0.31 0.00 0.00 61.69 62.51 1f2u s THR 69 Cb -0.15 -3.55 0.01 0.00 0.01 0.00 0.00 72.50 68.82 1f2u s THR 69 CO 0.15 0.28 -0.14 -0.47 -0.69 0.00 0.00 174.62 173.75 1f2u s TYR 70 N 1.44 1.72 -0.11 4.92 5.04 -0.24 -0.55 117.35 129.58 1f2u s TYR 70 Ca 0.09 -0.72 0.00 0.00 -2.44 0.00 0.00 57.07 54.00 1f2u s TYR 70 Cb -0.15 -1.25 0.02 0.00 0.35 0.00 0.00 41.96 40.93 1f2u s TYR 70 CO 0.08 -0.37 -0.09 0.42 -1.34 0.00 0.00 175.55 174.25 1f2u s ILE 71 N 0.82 1.09 -0.16 3.14 1.01 0.00 -0.14 121.20 126.96 1f2u s ILE 71 Ca -0.11 -0.35 0.00 0.00 0.00 0.00 0.00 60.65 60.19 1f2u s ILE 71 Cb -0.15 -1.08 0.02 0.00 0.01 0.00 0.00 42.46 41.26 1f2u s ILE 71 CO 0.02 0.37 -0.15 -0.62 0.00 0.00 0.00 174.94 174.56 1f2u s ASP 72 N 1.51 2.81 -0.15 3.58 2.15 -0.41 -0.39 116.67 125.77 1f2u s ASP 72 Ca 0.02 -0.54 0.01 0.00 0.43 0.00 0.00 52.55 52.47 1f2u s ASP 72 Cb -0.13 -1.24 0.00 0.00 -0.30 0.00 0.00 42.92 41.26 1f2u s ASP 72 CO -0.06 -0.05 -0.18 -0.76 -0.17 0.00 0.00 175.17 173.94 1f2u s LEU 73 N 1.45 2.32 -0.19 -1.34 1.43 0.47 -0.93 118.68 121.88 1f2u s LEU 73 Ca 0.05 -0.53 -0.02 0.00 -1.03 0.00 0.00 54.13 52.59 1f2u s LEU 73 Cb -0.13 -1.52 -0.01 0.00 0.03 0.00 0.00 46.19 44.57 1f2u s LEU 73 CO -0.11 0.07 -0.09 -0.63 0.23 0.00 0.00 176.35 175.83 1f2u s ILE 74 N 0.87 3.12 0.02 -0.59 1.01 -0.22 -1.26 121.20 124.15 1f2u s ILE 74 Ca -0.05 -0.60 -0.13 0.00 0.00 0.00 0.00 60.65 59.88 1f2u s ILE 74 Cb -0.15 -2.38 0.02 0.00 0.01 0.00 0.00 42.46 39.96 1f2u s ILE 74 CO -0.02 0.47 0.27 0.72 0.00 0.00 0.00 174.94 176.38 1f2u s PHE 75 N 1.13 -0.08 0.07 3.97 -0.71 -0.63 -0.55 117.98 121.17 1f2u s PHE 75 Ca 0.01 -0.00 0.01 0.00 -1.04 0.00 0.00 56.93 55.90 1f2u s PHE 75 Cb -0.14 0.06 -0.04 0.00 -1.21 0.00 0.00 43.02 41.68 1f2u s PHE 75 CO -0.02 -0.44 0.18 -2.00 -1.34 0.00 0.00 175.22 171.60 1f2u s GLU 76 N -2.12 3.30 -0.30 1.99 2.12 0.08 0.63 118.70 124.41 1f2u s GLU 76 Ca -0.08 -0.50 -0.07 0.00 0.36 0.00 0.00 54.97 54.68 1f2u s GLU 76 Cb -0.03 -2.96 0.15 0.00 0.26 0.00 0.00 34.13 31.55 1f2u s GLU 76 CO -0.01 0.60 0.65 0.21 -0.54 0.00 0.00 175.26 176.17 1f2u s LYS 77 N -2.49 0.56 -1.33 4.30 2.36 0.09 -1.49 119.74 121.75 1f2u s LYS 77 Ca 0.34 1.24 -0.00 0.00 -2.55 0.00 0.00 55.97 55.00 1f2u s LYS 77 Cb -0.13 0.73 0.00 0.00 -1.05 0.00 0.00 37.83 37.39 1f2u s LYS 77 CO 0.27 -0.35 0.66 -0.25 1.55 0.00 0.00 175.35 177.22 1f2u n ASP 78 N 5.42 -1.08 0.00 1.43 8.00 -1.26 -1.90 116.55 127.16 1f2u n ASP 78 Ca -0.08 -0.85 0.00 0.00 0.71 0.00 0.00 54.79 54.57 1f2u n ASP 78 Cb 0.50 -3.89 0.00 0.00 -0.02 0.00 0.00 41.12 37.71 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 -1.64 2.96 3.82 0.44 0.00 -1.26 -4.99 105.19 104.51 1f2u n GLY 79 Ca -0.30 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.34 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 -0.99 5.04 -0.28 2.61 2.01 -0.80 -5.06 115.64 118.16 1f2u s THR 80 Ca 0.00 0.87 -0.12 0.00 0.31 0.00 0.00 61.69 62.75 1f2u s THR 80 Cb 0.00 -3.74 -0.05 0.00 0.01 0.00 0.00 72.50 68.73 1f2u s THR 80 CO 0.00 0.54 0.23 -0.75 -0.69 0.00 0.00 174.62 173.95 1f2u s LYS 81 N -0.81 3.94 0.37 4.92 2.20 -1.26 -0.73 119.74 128.37 1f2u s LYS 81 Ca 0.24 -0.27 0.08 0.00 -0.36 0.00 0.00 55.97 55.66 1f2u s LYS 81 Cb -0.17 -3.67 -0.03 0.00 -1.51 0.00 0.00 37.83 32.46 1f2u s LYS 81 CO 0.13 -0.21 0.32 0.71 -0.36 0.00 0.00 175.35 175.93 1f2u s TYR 82 N 1.82 2.80 -0.21 4.03 1.51 0.21 -0.63 117.35 126.88 1f2u s TYR 82 Ca 0.08 -0.39 -0.07 0.00 -1.01 0.00 0.00 57.07 55.68 1f2u s TYR 82 Cb -0.16 -1.95 0.09 0.00 -0.11 0.00 0.00 41.96 39.83 1f2u s TYR 82 CO 0.11 0.07 0.44 0.50 -1.11 0.00 0.00 175.55 175.55 1f2u s ARG 83 N -4.04 0.35 -0.08 -0.62 3.52 0.15 -1.60 118.95 116.63 1f2u s ARG 83 Ca 0.44 1.06 0.01 0.00 -0.13 0.00 0.00 55.73 57.11 1f2u s ARG 83 Cb -0.04 0.36 -0.03 0.00 -1.56 0.00 0.00 34.95 33.68 1f2u s ARG 83 CO 0.27 -0.24 -0.11 0.42 -0.81 0.00 0.00 175.30 174.83 1f2u s ILE 84 N 2.56 3.34 -0.05 4.11 1.01 -0.39 0.47 121.20 132.26 1f2u s ILE 84 Ca -0.03 -0.60 0.01 0.00 0.00 0.00 0.00 60.65 60.03 1f2u s ILE 84 Cb -0.12 -2.36 0.02 0.00 0.01 0.00 0.00 42.46 40.02 1f2u s ILE 84 CO -0.13 0.58 -0.05 -0.89 0.00 0.00 0.00 174.94 174.44 1f2u s THR 85 N -0.50 0.61 0.02 2.92 2.01 0.29 -0.40 115.64 120.59 1f2u s THR 85 Ca 0.07 -0.15 0.03 0.00 0.31 0.00 0.00 61.69 61.94 1f2u s THR 85 Cb -0.12 -0.62 -0.02 0.00 0.01 0.00 0.00 72.50 71.75 1f2u s THR 85 CO 0.02 0.24 -0.09 -0.13 -0.69 0.00 0.00 174.62 173.97 1f2u s ARG 86 N 0.96 0.65 -0.03 4.92 0.52 0.48 -1.47 118.95 124.98 1f2u s ARG 86 Ca -0.10 -0.54 0.01 0.00 -0.52 0.00 0.00 55.73 54.58 1f2u s ARG 86 Cb -0.14 -0.58 0.01 0.00 0.52 0.00 0.00 34.95 34.76 1f2u s ARG 86 CO 0.00 0.14 -0.05 0.50 0.02 0.00 0.00 175.30 175.92 1f2u s ARG 87 N -0.85 0.69 -0.00 3.54 3.52 0.33 -0.82 118.95 125.36 1f2u s ARG 87 Ca -0.01 -0.13 0.08 0.00 -0.13 0.00 0.00 55.73 55.53 1f2u s ARG 87 Cb -0.06 -0.70 -0.02 0.00 -1.56 0.00 0.00 34.95 32.60 1f2u s ARG 87 CO 0.00 -0.01 -0.23 -0.06 -0.81 0.00 0.00 175.30 174.19 1f2u s PHE 88 N 0.58 2.41 -0.27 5.12 0.08 0.29 -1.36 117.98 124.82 1f2u s PHE 88 Ca -0.07 -0.37 0.03 0.00 0.12 0.00 0.00 56.93 56.63 1f2u s PHE 88 Cb -0.11 -1.49 0.07 0.00 -0.57 0.00 0.00 43.02 40.92 1f2u s PHE 88 CO -0.00 0.06 -0.08 -1.17 -0.10 0.00 0.00 175.22 173.94 1f2u s LEU 89 N -0.85 3.64 0.07 -0.37 2.96 -1.26 -0.99 118.68 121.87 1f2u s LEU 89 Ca 0.11 -1.53 -0.30 0.00 -0.22 0.00 0.00 54.13 52.18 1f2u s LEU 89 Cb -0.10 -1.54 -0.09 0.00 0.50 0.00 0.00 46.19 44.96 1f2u s LEU 89 CO 0.01 -0.23 1.87 -0.75 -1.32 0.00 0.00 176.35 175.92 1f2u s LYS 90 N 1.08 4.15 0.00 1.98 2.20 -0.08 -1.24 119.74 127.82 1f2u s LYS 90 Ca -0.05 2.55 0.00 0.00 -0.36 0.00 0.00 55.97 58.11 1f2u s LYS 90 Cb -0.20 -3.89 0.00 0.00 -1.51 0.00 0.00 37.83 32.23 1f2u s LYS 90 CO -0.06 -0.89 0.00 0.41 -0.36 0.00 0.00 175.35 174.46 1f2u n GLY 91 N 4.35 3.16 2.44 5.54 0.00 -1.26 -4.95 105.19 114.47 1f2u n GLY 91 Ca 0.19 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.94 1f2u n GLY 91 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1f2u n TYR 92 N -2.00 -0.51 0.18 1.61 9.36 -0.38 -4.96 117.16 120.47 1f2u n TYR 92 Ca 0.00 -3.41 0.07 0.00 3.32 0.00 0.00 57.90 57.88 1f2u n TYR 92 Cb 0.00 0.16 0.35 0.00 -0.63 0.00 0.00 39.34 39.23 1f2u n TYR 92 CO 0.00 0.00 0.00 0.43 0.22 0.00 0.00 176.86 177.51 1f2u n SER 93 N 2.71 0.34 0.12 2.98 7.64 -1.25 -0.42 113.62 125.73 1f2u n SER 93 Ca 0.29 0.64 0.13 0.00 1.01 0.00 0.00 58.87 60.93 1f2u n SER 93 Cb 0.47 -0.69 0.44 0.00 -1.01 0.00 0.00 64.21 63.42 1f2u n SER 93 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 1f2u n SER 94 N -1.93 0.78 -0.29 6.43 2.88 -1.26 -2.94 113.62 117.28 1f2u n SER 94 Ca 0.00 0.62 0.14 0.00 -1.33 0.00 0.00 58.87 58.29 1f2u n SER 94 Cb 0.06 -0.81 0.50 0.00 -0.75 0.00 0.00 64.21 63.21 1f2u n SER 94 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1f2u n GLY 95 N 0.76 -0.47 3.59 0.46 0.00 0.44 -4.96 105.19 105.01 1f2u n GLY 95 Ca 0.04 -0.39 -0.38 0.00 0.00 0.00 0.00 46.02 45.29 1f2u n GLY 95 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1f2u n GLU 96 N -0.43 0.88 -4.35 1.61 1.02 -1.15 -4.77 120.64 113.46 1f2u n GLU 96 Ca 0.16 0.34 -0.22 0.00 -0.02 0.00 0.00 57.16 57.41 1f2u n GLU 96 Cb 0.33 -2.09 -0.16 0.00 -0.02 0.00 0.00 31.44 29.49 1f2u n GLU 96 CO 0.00 0.00 0.00 0.42 1.18 0.00 0.00 177.13 178.73 1f2u s ILE 97 N -1.52 0.80 -0.04 -3.67 1.01 -0.47 -4.96 121.20 112.36 1f2u s ILE 97 Ca 0.74 -0.28 -0.00 0.00 0.00 0.00 0.00 60.65 61.10 1f2u s ILE 97 Cb -0.43 -0.77 0.03 0.00 0.01 0.00 0.00 42.46 41.29 1f2u s ILE 97 CO 0.49 0.28 0.02 -1.00 0.00 0.00 0.00 174.94 174.73 1f2u s HIS 98 N 0.80 0.27 -0.14 3.97 3.76 -1.26 -0.51 115.29 122.18 1f2u s HIS 98 Ca -0.13 0.05 -0.16 0.00 -0.15 0.00 0.00 55.06 54.68 1f2u s HIS 98 Cb -0.15 -0.46 0.04 0.00 1.11 0.00 0.00 32.58 33.13 1f2u s HIS 98 CO 0.02 -0.16 0.43 0.00 -0.85 0.00 0.00 174.74 174.17 1f2u s ALA 99 N 1.41 -1.07 -0.06 -1.40 0.00 -0.54 -3.09 121.76 117.01 1f2u s ALA 99 Ca -0.04 1.13 0.02 0.00 0.00 0.00 0.00 51.96 53.06 1f2u s ALA 99 Cb -0.13 -0.60 0.02 0.00 0.00 0.00 0.00 23.12 22.41 1f2u s ALA 99 CO -0.03 -0.22 -0.10 1.41 0.00 0.00 0.00 175.76 176.83 1f2u s MET 100 N -0.00 1.42 0.16 0.00 1.75 -1.26 -0.55 119.30 120.81 1f2u s MET 100 Ca -0.02 -0.31 0.03 0.00 -1.25 0.00 0.00 55.69 54.14 1f2u s MET 100 Cb -0.03 -1.23 -0.05 0.00 2.84 0.00 0.00 34.83 36.36 1f2u s MET 100 CO 0.01 -0.02 -0.04 0.15 -0.65 0.00 0.00 175.02 174.47 1f2u s LYS 101 N 0.77 1.07 0.08 4.11 1.02 0.18 -1.99 119.74 124.98 1f2u s LYS 101 Ca -0.13 -1.49 0.09 0.00 0.02 0.00 0.00 55.97 54.46 1f2u s LYS 101 Cb -0.15 -0.41 -0.03 0.00 -0.52 0.00 0.00 37.83 36.72 1f2u s LYS 101 CO 0.02 -0.04 -0.24 -0.98 -0.92 0.00 0.00 175.35 173.19 1f2u s ARG 102 N -3.84 1.40 -0.57 1.68 1.70 -0.64 0.31 118.95 118.99 1f2u s ARG 102 Ca 0.20 -1.15 -0.28 0.00 -0.47 0.00 0.00 55.73 54.03 1f2u s ARG 102 Cb 0.05 -1.68 0.02 0.00 -0.57 0.00 0.00 34.95 32.77 1f2u s ARG 102 CO 0.02 0.41 1.29 -1.17 -1.08 0.00 0.00 175.30 174.76 1f2u s LEU 103 N -1.64 3.43 -0.37 -1.89 2.96 0.20 -1.37 118.68 120.00 1f2u s LEU 103 Ca 0.10 0.18 -0.07 0.00 -0.22 0.00 0.00 54.13 54.13 1f2u s LEU 103 Cb -0.10 -3.12 0.06 0.00 0.50 0.00 0.00 46.19 43.53 1f2u s LEU 103 CO 0.04 -1.58 0.15 -0.69 -1.32 0.00 0.00 176.35 172.95 1f2u s VAL 104 N 5.40 3.81 0.00 1.68 1.01 -1.08 -4.70 120.40 126.53 1f2u s VAL 104 Ca 0.47 -1.32 0.00 0.00 0.00 0.00 0.00 61.98 61.13 1f2u s VAL 104 Cb -0.09 -3.26 0.00 0.00 0.00 0.00 0.00 36.38 33.03 1f2u s VAL 104 CO 0.25 -0.32 0.00 0.61 0.00 0.00 0.00 175.10 175.64 1f2u n GLY 105 N 4.81 1.59 1.92 4.51 0.00 -1.26 -1.63 105.19 115.13 1f2u n GLY 105 Ca -0.11 -0.03 -0.00 0.00 0.00 0.00 0.00 46.02 45.89 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 10.70 1.69 -3.66 1.61 5.15 -1.26 -5.03 115.26 124.46 1f2u n ASN 106 Ca 0.00 -2.42 -0.21 0.00 -0.60 0.00 0.00 54.58 51.35 1f2u n ASN 106 Cb 0.00 -0.40 -0.18 0.00 -0.53 0.00 0.00 39.78 38.68 1f2u n ASN 106 CO 0.00 0.00 0.00 -1.61 1.40 0.00 0.00 177.26 177.05 1f2u s GLU 107 N -2.12 -0.06 0.15 1.20 2.02 -0.65 -5.12 118.70 114.13 1f2u s GLU 107 Ca 0.34 0.32 -0.31 0.00 0.02 0.00 0.00 54.97 55.34 1f2u s GLU 107 Cb 0.36 -0.68 -0.10 0.00 0.10 0.00 0.00 34.13 33.81 1f2u s GLU 107 CO -0.09 -0.38 1.67 -1.58 0.02 0.00 0.00 175.26 174.91 1f2u s TRP 108 N 2.17 2.71 -0.05 1.61 0.52 -1.26 -2.62 118.94 122.02 1f2u s TRP 108 Ca 0.05 0.37 0.04 0.00 0.02 0.00 0.00 56.10 56.57 1f2u s TRP 108 Cb -0.13 -4.04 -0.00 0.00 -1.15 0.00 0.00 33.47 28.16 1f2u s TRP 108 CO -0.04 -4.01 -0.16 0.15 0.02 0.00 0.00 176.95 172.91 1f2u s LYS 109 N 1.78 1.76 0.15 4.98 1.02 -0.47 -4.90 119.74 124.06 1f2u s LYS 109 Ca 0.74 -0.57 -0.34 0.00 0.02 0.00 0.00 55.97 55.82 1f2u s LYS 109 Cb -0.45 -1.51 -0.15 0.00 -0.52 0.00 0.00 37.83 35.20 1f2u s LYS 109 CO 0.33 0.20 1.34 0.72 -0.92 0.00 0.00 175.35 177.02 1f2u n HIS 110 N 3.26 1.70 0.40 3.18 8.25 -1.26 -1.61 115.22 129.14 1f2u n HIS 110 Ca -0.19 0.55 0.11 0.00 -0.26 0.00 0.00 57.72 57.93 1f2u n HIS 110 Cb 0.53 -2.38 -0.08 0.00 1.12 0.00 0.00 29.99 29.18 1f2u n HIS 110 CO 0.00 0.00 0.00 1.33 0.64 0.00 0.00 176.34 178.31 1f2u n VAL 111 N 2.30 0.10 -3.82 1.59 0.24 -0.84 -4.84 118.33 113.06 1f2u n VAL 111 Ca 0.16 -0.31 -0.08 0.00 -2.04 0.00 0.00 64.34 62.06 1f2u n VAL 111 Cb 0.24 0.25 0.01 0.00 -1.47 0.00 0.00 33.84 32.88 1f2u n VAL 111 CO 0.00 0.00 0.00 0.28 -2.14 0.00 0.00 176.83 174.97 1f2u s THR 112 N -3.29 0.00 0.29 3.34 -1.32 -1.26 -5.10 115.64 108.30 1f2u s THR 112 Ca -0.00 -1.00 -0.30 0.00 -1.21 0.00 0.00 61.69 59.18 1f2u s THR 112 Cb 0.14 -2.65 -0.11 0.00 -1.51 0.00 0.00 72.50 68.37 1f2u s THR 112 CO 0.86 0.00 1.60 -0.70 -2.21 0.00 0.00 174.62 174.16 1f2u s GLU 113 N -2.73 4.12 -1.19 7.08 2.12 -1.26 -4.78 118.70 122.06 1f2u s GLU 113 Ca 0.14 2.59 -0.22 0.00 0.36 0.00 0.00 54.97 57.84 1f2u s GLU 113 Cb -0.05 -3.02 -0.05 0.00 0.26 0.00 0.00 34.13 31.26 1f2u s GLU 113 CO 0.10 -0.64 1.89 -1.25 -0.54 0.00 0.00 175.26 174.82 1f2u s PRO 114 N -0.52 2.81 0.19 4.30 0.04 -1.26 -4.30 135.00 136.26 1f2u s PRO 114 Ca 0.63 -1.28 -0.20 0.00 0.04 0.00 0.00 61.00 60.19 1f2u s PRO 114 Cb -0.48 -5.29 0.04 0.00 0.04 0.00 0.00 34.50 28.81 1f2u s PRO 114 CO 0.48 -3.58 0.57 -1.54 0.04 0.00 0.00 177.00 172.97 1f2u s SER 115 N 6.11 -0.38 0.08 6.66 1.04 -1.18 -4.58 113.70 121.46 1f2u s SER 115 Ca 0.65 -0.29 -0.27 0.00 0.48 0.00 0.00 55.95 56.53 1f2u s SER 115 Cb -0.00 0.60 -0.16 0.00 0.10 0.00 0.00 66.02 66.56 1f2u s SER 115 CO 0.11 -1.04 1.69 0.28 0.98 0.00 0.00 173.24 175.26 1f2u h SER 116 N 2.11 -0.32 -0.96 7.02 0.02 -1.89 -1.08 113.55 118.44 1f2u h SER 116 Ca -0.30 0.02 0.05 0.00 -0.84 0.00 0.00 61.79 60.72 1f2u h SER 116 Cb 1.28 0.09 -0.06 0.00 0.14 0.00 0.00 62.40 63.85 1f2u h SER 116 CO 0.37 -0.22 0.63 0.11 -1.14 0.00 0.00 176.83 176.57 1f2u h LYS 117 N -0.36 1.12 -0.13 3.45 1.57 -1.94 0.13 116.57 120.41 1f2u h LYS 117 Ca -0.03 -0.07 -0.14 0.00 -1.87 0.00 0.00 60.65 58.54 1f2u h LYS 117 Cb 0.29 -0.25 0.00 0.00 0.08 0.00 0.00 32.23 32.35 1f2u h LYS 117 CO 0.04 0.74 -0.47 0.00 -0.57 0.00 0.00 179.45 179.19 1f2u h ALA 118 N 1.46 0.23 -0.21 3.86 0.00 -1.78 -2.65 119.26 120.17 1f2u h ALA 118 Ca 0.40 -0.49 -0.02 0.00 0.00 0.00 0.00 54.91 54.80 1f2u h ALA 118 Cb 0.12 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 1f2u h ALA 118 CO -0.15 0.39 0.06 0.82 0.00 0.00 0.00 179.25 180.37 1f2u h ILE 119 N 0.18 1.20 -0.16 0.00 2.04 -0.90 -2.36 117.51 117.51 1f2u h ILE 119 Ca -0.02 -0.65 0.04 0.00 1.00 0.00 0.00 64.86 65.23 1f2u h ILE 119 Cb 1.10 1.23 -0.04 0.00 -0.74 0.00 0.00 36.82 38.37 1f2u h ILE 119 CO 0.10 0.20 -0.11 -1.28 0.00 0.00 0.00 178.15 177.06 1f2u h SER 120 N 0.16 -0.36 -0.30 1.72 0.87 -0.82 0.80 113.55 115.62 1f2u h SER 120 Ca 0.07 0.08 0.05 0.00 -1.23 0.00 0.00 61.79 60.75 1f2u h SER 120 Cb 0.26 0.19 -0.02 0.00 -0.44 0.00 0.00 62.40 62.39 1f2u h SER 120 CO -0.00 -0.15 0.21 0.00 -0.53 0.00 0.00 176.83 176.36 1f2u h ALA 121 N 1.01 2.04 0.10 6.23 0.00 -1.35 0.14 119.26 127.43 1f2u h ALA 121 Ca 0.10 -0.01 -0.27 0.00 0.00 0.00 0.00 54.91 54.73 1f2u h ALA 121 Cb 0.26 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.00 1f2u h ALA 121 CO -0.23 -0.10 -1.23 0.35 0.00 0.00 0.00 179.25 178.04 1f2u h PHE 122 N 0.20 0.40 -0.14 0.00 3.04 -0.74 -3.27 116.94 116.42 1f2u h PHE 122 Ca 0.13 -0.29 -0.20 0.00 3.98 0.00 0.00 57.97 61.59 1f2u h PHE 122 Cb 0.29 -0.02 0.00 0.00 2.56 0.00 0.00 35.95 38.78 1f2u h PHE 122 CO -0.00 1.24 -0.71 0.52 -2.02 0.00 0.00 178.31 177.33 1f2u h MET 123 N 0.06 0.64 0.00 1.11 2.86 0.29 -2.22 114.93 117.67 1f2u h MET 123 Ca -0.12 -0.50 0.00 0.00 -2.06 0.00 0.00 59.70 57.02 1f2u h MET 123 Cb 1.94 0.10 0.00 0.00 0.06 0.00 0.00 31.60 33.70 1f2u h MET 123 CO 0.19 1.12 0.00 1.49 1.06 0.00 0.00 176.91 180.76 1f2u h GLU 124 N 0.45 0.00 0.00 1.72 4.57 -0.86 0.24 114.58 120.70 1f2u h GLU 124 Ca -0.03 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.15 1f2u h GLU 124 Cb 1.31 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.90 1f2u h GLU 124 CO 0.14 0.00 -1.57 1.17 -1.18 0.00 0.00 179.01 177.57 1f2u n LYS 125 N -2.73 0.45 0.06 1.92 4.81 -1.10 -3.22 118.16 118.34 1f2u n LYS 125 Ca -0.01 -0.12 0.11 0.00 -0.87 0.00 0.00 58.31 57.43 1f2u n LYS 125 Cb 0.13 -1.50 -0.07 0.00 0.02 0.00 0.00 35.03 33.62 1f2u n LYS 125 CO 0.00 0.00 0.00 -0.11 1.17 0.00 0.00 177.40 178.46 1f2u n LEU 126 N -1.94 0.51 0.00 3.14 7.94 -0.47 -4.86 117.00 121.32 1f2u n LEU 126 Ca -0.01 0.19 0.00 0.00 -1.11 0.00 0.00 56.01 55.08 1f2u n LEU 126 Cb 0.46 -0.04 0.00 0.00 0.53 0.00 0.00 43.42 44.38 1f2u n LEU 126 CO 0.44 -0.11 0.00 0.00 -1.11 0.00 0.00 177.39 176.61 1f2u n ILE 127 N -2.50 0.00 -1.69 1.96 3.06 -0.05 -5.09 119.36 115.05 1f2u n ILE 127 Ca -0.02 0.00 -0.52 0.00 -2.50 0.00 0.00 62.75 59.72 1f2u n ILE 127 Cb 0.56 0.00 -0.06 0.00 0.54 0.00 0.00 39.64 40.68 1f2u n ILE 127 CO 0.00 0.00 0.00 -0.81 -2.50 0.00 0.00 176.55 173.24 1f2u n PRO 128 N 0.00 1.77 -0.57 9.51 -0.04 -1.20 -4.39 135.00 140.08 1f2u n PRO 128 Ca 0.00 0.65 0.46 0.00 -0.04 0.00 0.00 63.50 64.57 1f2u n PRO 128 Cb 0.00 -2.43 0.74 0.00 -0.04 0.00 0.00 33.50 31.77 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 8.30 0.30 -0.56 0.54 3.20 -1.85 0.83 116.97 127.72 1f2u h TYR 129 Ca -0.48 0.01 -0.09 0.00 3.14 0.00 0.00 58.73 61.32 1f2u h TYR 129 Cb 1.29 -0.07 -0.02 0.00 1.54 0.00 0.00 36.73 39.47 1f2u h TYR 129 CO 0.83 -0.16 -0.01 -0.97 -1.64 0.00 0.00 178.16 176.21 1f2u h ASN 130 N 0.01 0.97 0.42 -2.11 -1.24 -1.98 -2.32 115.58 109.34 1f2u h ASN 130 Ca 0.90 -0.31 -0.17 0.00 0.71 0.00 0.00 56.30 57.43 1f2u h ASN 130 Cb 3.22 -0.26 -0.01 0.00 0.73 0.00 0.00 38.32 41.99 1f2u h ASN 130 CO -0.28 1.05 -0.72 0.40 -1.29 0.00 0.00 177.43 176.59 1f2u h ILE 131 N 0.87 1.42 -0.38 2.57 5.03 0.29 -2.88 117.51 124.44 1f2u h ILE 131 Ca 0.16 -2.23 0.00 0.00 -0.12 0.00 0.00 64.86 62.67 1f2u h ILE 131 Cb 0.55 2.18 -0.02 0.00 -3.03 0.00 0.00 36.82 36.51 1f2u h ILE 131 CO 0.03 0.66 0.24 0.15 -0.68 0.00 0.00 178.15 178.55 1f2u h PHE 132 N 0.17 0.48 0.00 1.37 3.57 -1.12 -0.69 116.94 120.72 1f2u h PHE 132 Ca -0.02 0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.48 1f2u h PHE 132 Cb 1.28 -0.16 0.00 0.00 2.79 0.00 0.00 35.95 39.86 1f2u h PHE 132 CO 0.03 0.32 -0.03 1.28 -2.23 0.00 0.00 178.31 177.68 1f2u n LEU 133 N -4.81 0.46 -0.09 0.59 4.77 -0.90 -0.28 117.00 116.75 1f2u n LEU 133 Ca 0.00 0.52 -0.09 0.00 -0.03 0.00 0.00 56.01 56.41 1f2u n LEU 133 Cb 0.03 -0.39 -0.14 0.00 -2.33 0.00 0.00 43.42 40.60 1f2u n LEU 133 CO 0.35 -0.10 -1.09 0.59 -1.33 0.00 0.00 177.39 175.81 1f2u n ASN 134 N -1.92 0.75 0.00 -1.43 3.02 -1.06 -4.67 115.26 109.95 1f2u n ASN 134 Ca 0.06 -0.01 0.00 0.00 -0.03 0.00 0.00 54.58 54.60 1f2u n ASN 134 Cb 0.39 0.83 0.00 0.00 -0.61 0.00 0.00 39.78 40.39 1f2u n ASN 134 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1f2u n ALA 135 N -2.70 1.50 -0.05 5.41 0.00 -0.29 -4.94 120.51 119.45 1f2u n ALA 135 Ca -0.30 0.00 -0.07 0.00 0.00 0.00 0.00 53.44 53.07 1f2u n ALA 135 Cb 1.07 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 20.49 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 -0.78 1.36 -3.56 0.00 5.41 -0.80 -4.94 119.36 116.05 1f2u n ILE 136 Ca 0.00 0.18 -0.41 0.00 1.00 0.00 0.00 62.75 63.52 1f2u n ILE 136 Cb 0.00 -2.05 -0.09 0.00 -0.71 0.00 0.00 39.64 36.80 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 -2.56 3.40 -0.52 1.39 5.04 0.62 -5.03 117.35 119.69 1f2u s TYR 137 Ca -0.20 -1.79 -0.21 0.00 -2.44 0.00 0.00 57.07 52.43 1f2u s TYR 137 Cb 0.03 -3.37 0.05 0.00 0.35 0.00 0.00 41.96 39.03 1f2u s TYR 137 CO 0.28 -0.96 0.75 0.42 -1.34 0.00 0.00 175.55 174.71 1f2u s ILE 138 N 1.38 4.68 0.83 3.14 -1.09 -1.26 -4.61 121.20 124.27 1f2u s ILE 138 Ca 0.05 -0.12 -0.11 0.00 -2.23 0.00 0.00 60.65 58.24 1f2u s ILE 138 Cb -0.25 -4.38 0.09 0.00 -1.58 0.00 0.00 42.46 36.34 1f2u s ILE 138 CO -0.00 -0.90 1.09 -0.13 -1.23 0.00 0.00 174.94 173.77 1f2u s ARG 139 N 3.17 1.76 0.05 2.79 0.52 -1.26 -4.88 118.95 121.10 1f2u s ARG 139 Ca 0.22 1.06 -0.33 0.00 -0.52 0.00 0.00 55.73 56.15 1f2u s ARG 139 Cb -0.16 -1.85 -0.12 0.00 0.52 0.00 0.00 34.95 33.34 1f2u s ARG 139 CO 0.16 -1.96 1.75 0.94 0.02 0.00 0.00 175.30 176.21 1f2u n GLN 140 N -3.72 2.28 -0.62 3.54 7.27 -1.26 -1.25 117.38 123.63 1f2u n GLN 140 Ca 0.08 0.83 0.00 0.00 0.07 0.00 0.00 57.00 57.98 1f2u n GLN 140 Cb 0.54 -2.66 0.00 0.00 2.41 0.00 0.00 30.24 30.53 1f2u n GLN 140 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 1f2u n GLY 141 N 3.97 0.79 0.91 1.69 0.00 -1.26 -4.92 105.19 106.37 1f2u n GLY 141 Ca 0.19 0.00 0.09 0.00 0.00 0.00 0.00 46.02 46.31 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 -2.09 2.24 -0.28 1.61 1.13 -0.38 -4.69 117.38 114.93 1f2u n GLN 142 Ca 0.00 -2.04 0.10 0.00 -1.94 0.00 0.00 57.00 53.12 1f2u n GLN 142 Cb 0.00 -1.40 0.34 0.00 0.11 0.00 0.00 30.24 29.29 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 3.42 0.89 -0.29 5.09 5.03 -1.92 -1.79 117.51 127.94 1f2u h ILE 143 Ca 0.00 -0.27 0.00 0.00 -0.12 0.00 0.00 64.86 64.47 1f2u h ILE 143 Cb 0.83 0.04 0.00 0.00 -3.03 0.00 0.00 36.82 34.66 1f2u h ILE 143 CO 0.00 0.14 0.00 -0.90 -0.68 0.00 0.00 178.15 176.71 1f2u n ASP 144 N -4.56 2.65 -0.14 1.72 5.75 -1.26 -4.37 116.55 116.35 1f2u n ASP 144 Ca 0.17 -1.88 0.17 0.00 -0.01 0.00 0.00 54.79 53.24 1f2u n ASP 144 Cb 0.40 -0.18 0.54 0.00 -1.03 0.00 0.00 41.12 40.85 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 4.30 2.20 0.00 2.12 0.00 -1.64 0.11 119.26 126.35 1f2u h ALA 145 Ca 0.00 -0.00 -0.03 0.00 0.00 0.00 0.00 54.91 54.88 1f2u h ALA 145 Cb 0.76 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.51 1f2u h ALA 145 CO 0.00 -0.40 -0.13 0.97 0.00 0.00 0.00 179.25 179.68 1f2u h ILE 146 N 0.33 0.46 -0.38 0.00 2.10 -1.77 -2.83 117.51 115.43 1f2u h ILE 146 Ca 0.36 -0.69 -0.16 0.00 1.08 0.00 0.00 64.86 65.44 1f2u h ILE 146 Cb 0.91 1.48 -0.01 0.00 -1.09 0.00 0.00 36.82 38.12 1f2u h ILE 146 CO -0.10 0.13 -0.39 -0.07 -1.08 0.00 0.00 178.15 176.64 1f2u h LEU 147 N 0.00 0.99 0.00 2.19 3.38 -1.09 -3.55 115.31 117.23 1f2u h LEU 147 Ca -0.00 -0.46 0.00 0.00 0.09 0.00 0.00 57.88 57.51 1f2u h LEU 147 Cb 0.47 -0.28 0.00 0.00 0.09 0.00 0.00 40.66 40.94 1f2u h LEU 147 CO 0.02 1.26 0.00 -0.62 0.09 0.00 0.00 178.44 179.19