#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i4f s ILE 1 N 0.00 4.62 -0.08 2.02 -4.36 -1.26 -5.04 121.20 117.10 1i4f s ILE 1 Ca 0.00 1.90 0.03 0.00 -0.26 0.00 0.00 60.65 62.31 1i4f s ILE 1 Cb 0.00 -4.22 0.01 0.00 1.25 0.00 0.00 42.46 39.50 1i4f s ILE 1 CO 0.00 0.05 -0.16 -1.10 0.24 0.00 0.00 174.94 173.97 1i4f s GLN 2 N 1.72 2.13 -0.06 0.37 -0.21 -1.26 -4.44 119.66 117.90 1i4f s GLN 2 Ca 0.52 -0.55 0.03 0.00 0.02 0.00 0.00 55.36 55.37 1i4f s GLN 2 Cb -0.21 -1.71 0.01 0.00 1.00 0.00 0.00 33.01 32.10 1i4f s GLN 2 CO 0.22 0.05 -0.13 1.03 -2.12 0.00 0.00 175.29 174.35 1i4f s ARG 3 N 0.63 1.65 0.34 2.91 0.52 0.32 -4.93 118.95 120.39 1i4f s ARG 3 Ca -0.15 -0.44 -0.22 0.00 -0.52 0.00 0.00 55.73 54.41 1i4f s ARG 3 Cb -0.16 -1.38 -0.10 0.00 0.52 0.00 0.00 34.95 33.82 1i4f s ARG 3 CO 0.04 0.07 0.88 -0.08 0.02 0.00 0.00 175.30 176.23 1i4f s THR 4 N 0.52 4.40 0.34 0.02 -1.32 -1.26 -1.63 115.64 116.71 1i4f s THR 4 Ca -0.12 1.50 -0.27 0.00 -1.21 0.00 0.00 61.69 61.59 1i4f s THR 4 Cb -0.14 -3.80 -0.09 0.00 -1.51 0.00 0.00 72.50 66.95 1i4f s THR 4 CO 0.03 -0.04 1.16 -2.16 -2.21 0.00 0.00 174.62 171.41 1i4f s PRO 5 N -2.52 4.34 0.18 7.08 0.04 -1.26 -4.37 135.00 138.48 1i4f s PRO 5 Ca 0.53 1.88 -0.21 0.00 0.04 0.00 0.00 61.00 63.25 1i4f s PRO 5 Cb -0.14 -2.94 -0.08 0.00 0.04 0.00 0.00 34.50 31.39 1i4f s PRO 5 CO 0.19 -0.08 0.70 0.15 0.04 0.00 0.00 177.00 177.99 1i4f s LYS 6 N -1.90 4.30 -0.05 4.56 1.02 0.58 -4.92 119.74 123.32 1i4f s LYS 6 Ca 0.51 0.89 0.01 0.00 0.02 0.00 0.00 55.97 57.39 1i4f s LYS 6 Cb -0.32 -3.03 0.02 0.00 -0.52 0.00 0.00 37.83 33.97 1i4f s LYS 6 CO 0.42 0.49 -0.06 0.42 -0.92 0.00 0.00 175.35 175.69 1i4f s ILE 7 N -1.36 0.70 -0.06 2.17 1.01 -1.26 -1.78 121.20 120.63 1i4f s ILE 7 Ca 0.38 -0.21 0.04 0.00 0.00 0.00 0.00 60.65 60.87 1i4f s ILE 7 Cb -0.19 -0.70 -0.00 0.00 0.01 0.00 0.00 42.46 41.58 1i4f s ILE 7 CO 0.22 0.27 -0.19 -1.10 0.00 0.00 0.00 174.94 174.13 1i4f s GLN 8 N 0.95 2.08 -0.13 2.79 -0.21 -0.45 -5.00 119.66 119.69 1i4f s GLN 8 Ca -0.10 -0.68 0.02 0.00 0.02 0.00 0.00 55.36 54.61 1i4f s GLN 8 Cb -0.14 -1.75 0.02 0.00 1.00 0.00 0.00 33.01 32.14 1i4f s GLN 8 CO 0.00 0.24 -0.17 0.08 -2.12 0.00 0.00 175.29 173.32 1i4f s VAL 9 N 0.10 1.72 0.13 1.09 1.01 -1.26 -0.69 120.40 122.50 1i4f s VAL 9 Ca -0.07 -0.76 -0.25 0.00 0.00 0.00 0.00 61.98 60.90 1i4f s VAL 9 Cb -0.13 -1.56 0.07 0.00 0.00 0.00 0.00 36.38 34.75 1i4f s VAL 9 CO 0.03 0.48 0.80 -0.72 0.00 0.00 0.00 175.10 175.70 1i4f s TYR 10 N 1.08 -0.32 0.16 5.22 1.13 -0.63 -4.57 117.35 119.42 1i4f s TYR 10 Ca -0.03 0.06 0.03 0.00 -1.41 0.00 0.00 57.07 55.72 1i4f s TYR 10 Cb -0.14 0.60 -0.03 0.00 -1.10 0.00 0.00 41.96 41.28 1i4f s TYR 10 CO -0.05 -0.82 0.29 -1.54 -2.51 0.00 0.00 175.55 170.92 1i4f s SER 11 N -2.74 6.33 0.18 -0.18 1.04 -1.26 -0.03 113.70 117.04 1i4f s SER 11 Ca 0.07 0.16 -0.09 0.00 0.48 0.00 0.00 55.95 56.57 1i4f s SER 11 Cb -0.02 -1.90 0.07 0.00 0.10 0.00 0.00 66.02 64.27 1i4f s SER 11 CO -0.04 0.04 1.63 -0.09 0.98 0.00 0.00 173.24 175.76 1i4f h ARG 12 N 2.06 1.06 -5.63 4.02 2.43 -1.47 -3.46 114.38 113.40 1i4f h ARG 12 Ca -0.49 -0.35 -0.55 0.00 -0.81 0.00 0.00 59.98 57.79 1i4f h ARG 12 Cb 1.20 -0.09 -0.14 0.00 -0.42 0.00 0.00 29.97 30.52 1i4f h ARG 12 CO 0.68 1.05 -0.66 -1.01 -1.51 0.00 0.00 179.97 178.52 1i4f s HIS 13 N -4.97 2.16 0.32 2.20 3.76 -1.26 -5.05 115.29 112.45 1i4f s HIS 13 Ca -0.12 -0.66 -0.29 0.00 -0.15 0.00 0.00 55.06 53.84 1i4f s HIS 13 Cb 0.14 -1.29 -0.12 0.00 1.11 0.00 0.00 32.58 32.41 1i4f s HIS 13 CO 0.86 0.36 1.43 -2.30 -0.85 0.00 0.00 174.74 174.24 1i4f n PRO 14 N -0.70 2.39 -2.29 8.40 -0.02 -1.26 -4.89 135.00 136.62 1i4f n PRO 14 Ca -0.05 0.84 -0.42 0.00 -2.02 0.00 0.00 63.50 61.86 1i4f n PRO 14 Cb 0.64 -2.52 -0.03 0.00 -0.02 0.00 0.00 33.50 31.57 1i4f n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1i4f s ALA 15 N -0.70 3.49 -0.05 3.55 0.00 -1.26 -5.02 121.76 121.78 1i4f s ALA 15 Ca 0.59 1.02 -0.01 0.00 0.00 0.00 0.00 51.96 53.56 1i4f s ALA 15 Cb -0.54 -3.47 0.03 0.00 0.00 0.00 0.00 23.12 19.14 1i4f s ALA 15 CO 0.58 -0.49 0.02 -1.21 0.00 0.00 0.00 175.76 174.65 1i4f s GLU 16 N 0.32 0.34 0.27 0.00 0.41 -1.26 -5.11 118.70 113.67 1i4f s GLU 16 Ca 0.58 0.17 -0.30 0.00 -0.41 0.00 0.00 54.97 55.00 1i4f s GLU 16 Cb -0.34 -0.71 -0.13 0.00 -1.78 0.00 0.00 34.13 31.17 1i4f s GLU 16 CO 0.34 -0.26 1.48 0.09 -0.49 0.00 0.00 175.26 176.43 1i4f n ASN 17 N 4.90 3.24 0.00 -0.19 3.02 -1.26 -1.74 115.26 123.22 1i4f n ASN 17 Ca -0.11 1.15 0.00 0.00 -0.03 0.00 0.00 54.58 55.58 1i4f n ASN 17 Cb 0.50 -1.50 0.00 0.00 -0.61 0.00 0.00 39.78 38.17 1i4f n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1i4f n GLY 18 N 2.06 0.90 3.47 7.41 0.00 -0.09 -4.98 105.19 113.96 1i4f n GLY 18 Ca 0.10 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.78 1i4f n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1i4f s LYS 19 N -0.02 3.21 0.48 1.61 -0.14 -0.71 -4.99 119.74 119.18 1i4f s LYS 19 Ca 0.00 -0.61 -0.24 0.00 -1.36 0.00 0.00 55.97 53.76 1i4f s LYS 19 Cb 0.00 -2.67 -0.07 0.00 -1.68 0.00 0.00 37.83 33.41 1i4f s LYS 19 CO 0.00 0.38 1.41 0.45 -0.76 0.00 0.00 175.35 176.83 1i4f s SER 20 N -0.06 5.71 0.03 2.83 0.15 -1.26 -4.13 113.70 116.98 1i4f s SER 20 Ca -0.01 2.88 -0.01 0.00 0.70 0.00 0.00 55.95 59.51 1i4f s SER 20 Cb -0.14 -2.65 0.00 0.00 -1.71 0.00 0.00 66.02 61.53 1i4f s SER 20 CO 0.03 -1.28 0.06 -3.20 1.20 0.00 0.00 173.24 170.05 1i4f n ASN 21 N -0.42 -0.19 -4.00 5.45 2.85 0.53 -4.98 115.26 114.50 1i4f n ASN 21 Ca 0.06 -1.15 -0.22 0.00 -0.11 0.00 0.00 54.58 53.17 1i4f n ASN 21 Cb 0.43 0.32 -0.16 0.00 1.24 0.00 0.00 39.78 41.60 1i4f n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1i4f s PHE 22 N -7.63 1.15 -0.22 1.20 0.40 -1.26 -1.57 117.98 110.06 1i4f s PHE 22 Ca 0.02 -0.35 -0.09 0.00 -0.60 0.00 0.00 56.93 55.91 1i4f s PHE 22 Cb -0.00 -0.85 -0.04 0.00 0.51 0.00 0.00 43.02 42.63 1i4f s PHE 22 CO 0.01 -0.18 0.11 -1.17 0.70 0.00 0.00 175.22 174.70 1i4f s LEU 23 N 0.44 3.93 0.03 -0.37 2.96 -0.20 -1.04 118.68 124.43 1i4f s LEU 23 Ca -0.08 0.07 0.07 0.00 -0.22 0.00 0.00 54.13 53.97 1i4f s LEU 23 Cb -0.12 -2.03 -0.03 0.00 0.50 0.00 0.00 46.19 44.51 1i4f s LEU 23 CO 0.02 0.10 -0.19 0.20 -1.32 0.00 0.00 176.35 175.16 1i4f s ASN 24 N 0.82 3.73 -0.22 3.68 0.01 0.96 -1.72 114.94 122.21 1i4f s ASN 24 Ca 0.06 -0.41 -0.01 0.00 -0.71 0.00 0.00 52.86 51.78 1i4f s ASN 24 Cb -0.13 -0.60 0.06 0.00 0.41 0.00 0.00 41.25 40.99 1i4f s ASN 24 CO 0.02 0.27 -0.01 0.00 -1.51 0.00 0.00 177.10 175.87 1i4f s TYR 26 N 1.60 3.23 -0.13 0.00 5.04 0.13 -1.18 117.35 126.04 1i4f s TYR 26 Ca -0.03 -0.24 -0.01 0.00 -2.44 0.00 0.00 57.07 54.34 1i4f s TYR 26 Cb -0.18 -2.47 -0.02 0.00 0.35 0.00 0.00 41.96 39.64 1i4f s TYR 26 CO -0.07 -0.37 -0.08 0.08 -1.34 0.00 0.00 175.55 173.76 1i4f s VAL 27 N 1.71 3.50 0.21 3.14 1.01 -0.46 -1.34 120.40 128.17 1i4f s VAL 27 Ca 0.06 -0.51 -0.11 0.00 0.00 0.00 0.00 61.98 61.42 1i4f s VAL 27 Cb -0.17 -2.49 -0.00 0.00 0.00 0.00 0.00 36.38 33.71 1i4f s VAL 27 CO 0.10 0.53 0.39 -0.94 0.00 0.00 0.00 175.10 175.18 1i4f s SER 28 N 0.14 -0.05 -0.28 3.32 1.04 -0.73 -1.03 113.70 116.10 1i4f s SER 28 Ca -0.04 -0.89 0.00 0.00 0.48 0.00 0.00 55.95 55.51 1i4f s SER 28 Cb -0.14 0.52 0.00 0.00 0.10 0.00 0.00 66.02 66.50 1i4f s SER 28 CO 0.04 -1.03 0.00 0.61 0.98 0.00 0.00 173.24 173.84 1i4f n GLY 29 N -0.31 0.57 3.82 7.32 0.00 -0.41 -0.31 105.19 115.87 1i4f n GLY 29 Ca -0.04 -0.34 -0.24 0.00 0.00 0.00 0.00 46.02 45.40 1i4f n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1i4f s PHE 30 N -1.93 3.16 -0.28 1.61 -0.71 -1.18 -4.37 117.98 114.28 1i4f s PHE 30 Ca 0.00 -0.05 -0.19 0.00 -1.04 0.00 0.00 56.93 55.65 1i4f s PHE 30 Cb 0.00 -1.47 0.10 0.00 -1.21 0.00 0.00 43.02 40.44 1i4f s PHE 30 CO 0.00 0.52 0.80 -1.58 -1.34 0.00 0.00 175.22 173.61 1i4f s HIS 31 N -1.93 -0.83 1.14 3.49 2.46 -0.65 -0.94 115.29 118.03 1i4f s HIS 31 Ca 0.32 1.76 -0.19 0.00 0.47 0.00 0.00 55.06 57.43 1i4f s HIS 31 Cb -0.09 0.47 0.27 0.00 -0.13 0.00 0.00 32.58 33.09 1i4f s HIS 31 CO 0.25 -0.41 1.18 -1.25 -2.47 0.00 0.00 174.74 172.04 1i4f s PRO 32 N 1.14 -0.78 0.35 2.88 0.04 -1.26 -0.52 135.00 136.84 1i4f s PRO 32 Ca -0.06 -0.23 0.18 0.00 0.04 0.00 0.00 61.00 60.93 1i4f s PRO 32 Cb -0.05 -1.66 0.52 0.00 0.04 0.00 0.00 34.50 33.35 1i4f s PRO 32 CO -0.13 -3.39 1.65 0.66 0.04 0.00 0.00 177.00 175.83 1i4f h SER 33 N -2.35 0.00 -2.69 6.66 4.64 -2.00 -3.45 113.55 114.37 1i4f h SER 33 Ca -0.44 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.35 1i4f h SER 33 Cb 1.27 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 63.39 1i4f h SER 33 CO 0.33 0.41 0.99 -0.62 -0.87 0.00 0.00 176.83 177.08 1i4f s ASP 34 N -6.43 6.56 -0.04 4.97 2.15 -1.26 -4.97 116.67 117.65 1i4f s ASP 34 Ca 0.01 2.57 -0.25 0.00 0.43 0.00 0.00 52.55 55.31 1i4f s ASP 34 Cb 0.10 -2.57 0.05 0.00 -0.30 0.00 0.00 42.92 40.20 1i4f s ASP 34 CO 0.70 -0.90 0.54 -0.51 -0.17 0.00 0.00 175.17 174.84 1i4f s ILE 35 N 2.31 0.02 -0.14 4.11 2.07 -1.26 -4.64 121.20 123.66 1i4f s ILE 35 Ca 0.74 -0.17 0.01 0.00 -1.41 0.00 0.00 60.65 59.82 1i4f s ILE 35 Cb -0.42 -0.86 -0.00 0.00 0.13 0.00 0.00 42.46 41.31 1i4f s ILE 35 CO 0.33 -0.09 -0.16 -0.70 -1.91 0.00 0.00 174.94 172.41 1i4f s GLU 36 N -1.21 3.24 -0.06 3.50 2.12 -0.27 -4.99 118.70 121.04 1i4f s GLU 36 Ca -0.12 -0.75 0.01 0.00 0.36 0.00 0.00 54.97 54.47 1i4f s GLU 36 Cb -0.02 -2.59 0.02 0.00 0.26 0.00 0.00 34.13 31.80 1i4f s GLU 36 CO 0.08 0.08 -0.05 0.08 -0.54 0.00 0.00 175.26 174.91 1i4f s VAL 37 N 0.64 0.64 0.09 3.70 1.01 -1.26 -0.85 120.40 124.38 1i4f s VAL 37 Ca -0.08 -0.15 0.07 0.00 0.00 0.00 0.00 61.98 61.82 1i4f s VAL 37 Cb -0.16 -0.66 -0.03 0.00 0.00 0.00 0.00 36.38 35.52 1i4f s VAL 37 CO 0.02 0.26 -0.18 -1.81 0.00 0.00 0.00 175.10 173.39 1i4f s ASP 38 N 1.10 2.24 -0.13 3.32 1.01 0.08 -4.99 116.67 119.30 1i4f s ASP 38 Ca -0.08 -0.67 -0.06 0.00 0.71 0.00 0.00 52.55 52.45 1i4f s ASP 38 Cb -0.14 -0.11 -0.04 0.00 1.01 0.00 0.00 42.92 43.64 1i4f s ASP 38 CO -0.01 0.00 0.11 -0.76 0.21 0.00 0.00 175.17 174.72 1i4f s LEU 39 N -1.89 4.18 0.07 1.23 1.43 -1.26 -0.41 118.68 122.03 1i4f s LEU 39 Ca 0.04 0.36 0.10 0.00 -1.03 0.00 0.00 54.13 53.59 1i4f s LEU 39 Cb -0.10 -2.02 -0.03 0.00 0.03 0.00 0.00 46.19 44.07 1i4f s LEU 39 CO 0.04 0.36 -0.26 -0.76 0.23 0.00 0.00 176.35 175.96 1i4f s LEU 40 N -0.76 2.22 -0.22 1.79 1.43 0.50 -0.78 118.68 122.85 1i4f s LEU 40 Ca 0.13 -0.64 0.01 0.00 -1.03 0.00 0.00 54.13 52.60 1i4f s LEU 40 Cb -0.12 -1.23 0.05 0.00 0.03 0.00 0.00 46.19 44.93 1i4f s LEU 40 CO 0.03 0.22 -0.10 -0.75 0.23 0.00 0.00 176.35 175.98 1i4f s LYS 41 N -1.53 2.03 -1.53 1.70 2.20 0.07 -1.65 119.74 121.04 1i4f s LYS 41 Ca 0.12 -1.02 -0.11 0.00 -0.36 0.00 0.00 55.97 54.61 1i4f s LYS 41 Cb -0.10 -2.60 0.08 0.00 -1.51 0.00 0.00 37.83 33.70 1i4f s LYS 41 CO 0.03 -0.50 0.79 0.09 -0.36 0.00 0.00 175.35 175.40 1i4f n ASN 42 N 4.61 -3.06 0.00 1.43 3.02 0.57 -1.71 115.26 120.12 1i4f n ASN 42 Ca -0.14 -0.89 0.00 0.00 -0.03 0.00 0.00 54.58 53.52 1i4f n ASN 42 Cb 0.45 -3.45 0.00 0.00 -0.61 0.00 0.00 39.78 36.17 1i4f n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1i4f n GLY 43 N -1.65 1.82 3.81 7.41 0.00 -1.26 -5.03 105.19 110.29 1i4f n GLY 43 Ca -0.06 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.63 1i4f n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1i4f s GLU 44 N -0.14 3.15 0.17 1.61 2.12 -0.70 -5.02 118.70 119.90 1i4f s GLU 44 Ca 0.00 -0.45 -0.31 0.00 0.36 0.00 0.00 54.97 54.57 1i4f s GLU 44 Cb 0.00 -2.91 -0.09 0.00 0.26 0.00 0.00 34.13 31.38 1i4f s GLU 44 CO 0.00 0.65 1.46 0.50 -0.54 0.00 0.00 175.26 177.34 1i4f s ARG 45 N -1.78 4.27 0.05 4.30 3.52 -1.26 -0.75 118.95 127.30 1i4f s ARG 45 Ca 0.24 2.23 -0.30 0.00 -0.13 0.00 0.00 55.73 57.77 1i4f s ARG 45 Cb -0.12 -3.18 -0.05 0.00 -1.56 0.00 0.00 34.95 30.05 1i4f s ARG 45 CO 0.15 -0.48 1.04 0.42 -0.81 0.00 0.00 175.30 175.62 1i4f s ILE 46 N 0.78 4.51 0.02 4.11 1.01 0.04 -4.87 121.20 126.79 1i4f s ILE 46 Ca 0.65 1.88 -0.25 0.00 0.00 0.00 0.00 60.65 62.92 1i4f s ILE 46 Cb -0.41 -4.20 -0.18 0.00 0.01 0.00 0.00 42.46 37.69 1i4f s ILE 46 CO 0.34 0.19 1.38 -0.33 0.00 0.00 0.00 174.94 176.52 1i4f h GLU 47 N 6.43 -0.16 -3.08 2.79 4.39 -1.93 -3.38 114.58 119.64 1i4f h GLU 47 Ca -0.42 0.01 -0.81 0.00 0.34 0.00 0.00 59.36 58.49 1i4f h GLU 47 Cb 1.22 0.04 -0.28 0.00 -0.10 0.00 0.00 28.75 29.63 1i4f h GLU 47 CO 0.76 0.15 0.76 1.63 -1.16 0.00 0.00 179.01 181.15 1i4f n LYS 48 N -5.02 4.26 -4.40 2.33 4.76 -1.26 -4.93 118.16 113.91 1i4f n LYS 48 Ca -0.09 -4.50 -0.34 0.00 -2.87 0.00 0.00 58.31 50.51 1i4f n LYS 48 Cb 0.21 -2.53 -0.11 0.00 -1.84 0.00 0.00 35.03 30.75 1i4f n LYS 48 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 1i4f s VAL 49 N -2.37 4.02 0.34 -0.18 1.01 -1.26 -4.66 120.40 117.31 1i4f s VAL 49 Ca 0.31 -0.33 0.09 0.00 0.00 0.00 0.00 61.98 62.05 1i4f s VAL 49 Cb 0.02 -2.74 -0.05 0.00 0.00 0.00 0.00 36.38 33.61 1i4f s VAL 49 CO 0.07 0.53 0.05 -1.61 0.00 0.00 0.00 175.10 174.13 1i4f s GLU 50 N -0.04 2.16 0.06 2.72 2.02 -0.41 -4.94 118.70 120.26 1i4f s GLU 50 Ca 0.02 -1.70 -0.05 0.00 0.02 0.00 0.00 54.97 53.26 1i4f s GLU 50 Cb -0.13 -1.99 -0.02 0.00 0.10 0.00 0.00 34.13 32.09 1i4f s GLU 50 CO 0.02 0.12 0.07 -3.38 0.02 0.00 0.00 175.26 172.12 1i4f s HIS 51 N -2.50 0.30 0.84 1.61 -3.43 -1.26 -0.99 115.29 109.86 1i4f s HIS 51 Ca 0.36 -0.74 -0.12 0.00 -0.80 0.00 0.00 55.06 53.77 1i4f s HIS 51 Cb -0.00 -0.21 0.09 0.00 -1.43 0.00 0.00 32.58 31.03 1i4f s HIS 51 CO 0.20 -0.42 1.10 -1.54 -2.00 0.00 0.00 174.74 172.09 1i4f s SER 52 N -2.62 4.13 0.12 7.38 1.04 0.09 -5.00 113.70 118.84 1i4f s SER 52 Ca 0.02 1.26 -0.30 0.00 0.48 0.00 0.00 55.95 57.41 1i4f s SER 52 Cb 0.04 -1.95 -0.06 0.00 0.10 0.00 0.00 66.02 64.14 1i4f s SER 52 CO -0.08 -2.19 0.98 -1.81 0.98 0.00 0.00 173.24 171.11 1i4f s ASP 53 N -3.86 7.48 -0.17 7.02 1.01 -1.26 -4.79 116.67 122.10 1i4f s ASP 53 Ca 0.62 1.83 -0.38 0.00 0.71 0.00 0.00 52.55 55.32 1i4f s ASP 53 Cb -0.15 -2.59 -0.15 0.00 1.01 0.00 0.00 42.92 41.04 1i4f s ASP 53 CO 0.54 -0.08 1.69 -0.11 0.21 0.00 0.00 175.17 177.42 1i4f n LEU 54 N 2.73 2.46 0.00 1.23 7.94 -1.26 -4.94 117.00 125.16 1i4f n LEU 54 Ca 0.02 1.07 -0.18 0.00 -1.11 0.00 0.00 56.01 55.81 1i4f n LEU 54 Cb 0.49 -1.20 -0.06 0.00 0.53 0.00 0.00 43.42 43.18 1i4f n LEU 54 CO 0.51 -0.47 -0.11 -0.24 -1.11 0.00 0.00 177.39 175.97 1i4f n SER 55 N 5.00 0.51 -3.84 1.96 2.88 -1.21 -5.04 113.62 113.87 1i4f n SER 55 Ca 0.24 -2.71 -0.09 0.00 -1.33 0.00 0.00 58.87 54.98 1i4f n SER 55 Cb 0.17 1.00 -0.06 0.00 -0.75 0.00 0.00 64.21 64.57 1i4f n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 1i4f s PHE 56 N -2.87 0.15 0.44 0.66 -0.12 -1.26 -1.92 117.98 113.06 1i4f s PHE 56 Ca 0.22 -0.53 0.07 0.00 -0.05 0.00 0.00 56.93 56.64 1i4f s PHE 56 Cb 0.01 0.05 0.07 0.00 -0.63 0.00 0.00 43.02 42.52 1i4f s PHE 56 CO 0.16 -0.68 0.59 0.43 -0.05 0.00 0.00 175.22 175.67 1i4f n SER 57 N -0.18 1.68 0.11 1.98 7.64 0.35 -4.96 113.62 120.25 1i4f n SER 57 Ca -0.12 -2.21 0.14 0.00 1.01 0.00 0.00 58.87 57.69 1i4f n SER 57 Cb 0.63 -0.30 0.65 0.00 -1.01 0.00 0.00 64.21 64.17 1i4f n SER 57 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 1i4f h LYS 58 N 0.00 0.04 -0.39 1.43 1.63 -2.03 0.13 116.57 117.37 1i4f h LYS 58 Ca -0.21 -0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.58 1i4f h LYS 58 Cb 0.96 -0.01 0.00 0.00 -0.60 0.00 0.00 32.23 32.58 1i4f h LYS 58 CO 0.31 0.02 0.00 -0.40 -3.45 0.00 0.00 179.45 175.93 1i4f n ASP 59 N -4.46 2.03 0.00 4.20 5.68 -1.26 -4.90 116.55 117.84 1i4f n ASP 59 Ca 0.04 -2.03 0.00 0.00 -0.50 0.00 0.00 54.79 52.30 1i4f n ASP 59 Cb 0.35 -0.27 0.00 0.00 -1.14 0.00 0.00 41.12 40.06 1i4f n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1i4f n TRP 60 N 0.55 0.00 -2.43 2.11 7.02 0.44 -5.01 117.44 120.11 1i4f n TRP 60 Ca 0.12 0.00 -0.34 0.00 -1.02 0.00 0.00 57.50 56.26 1i4f n TRP 60 Cb 0.33 -0.35 -0.02 0.00 -2.42 0.00 0.00 31.31 28.86 1i4f n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1i4f s SER 61 N -2.84 6.11 0.40 -0.99 1.04 -1.26 -4.63 113.70 111.54 1i4f s SER 61 Ca 0.00 2.03 -0.04 0.00 0.48 0.00 0.00 55.95 58.42 1i4f s SER 61 Cb 0.00 -2.57 -0.04 0.00 0.10 0.00 0.00 66.02 63.51 1i4f s SER 61 CO 0.00 -0.94 0.67 -0.36 0.98 0.00 0.00 173.24 173.59 1i4f s PHE 62 N -1.89 3.52 -0.02 5.02 0.08 -0.12 -0.50 117.98 124.08 1i4f s PHE 62 Ca 0.69 0.66 -0.08 0.00 0.12 0.00 0.00 56.93 58.32 1i4f s PHE 62 Cb -0.19 -2.15 0.01 0.00 -0.57 0.00 0.00 43.02 40.11 1i4f s PHE 62 CO 0.23 -0.07 0.17 1.52 -0.10 0.00 0.00 175.22 176.97 1i4f s TYR 63 N -2.48 -0.05 0.01 0.36 1.13 -0.81 -1.29 117.35 114.22 1i4f s TYR 63 Ca 0.45 0.09 -0.05 0.00 -1.41 0.00 0.00 57.07 56.14 1i4f s TYR 63 Cb -0.10 0.00 -0.00 0.00 -1.10 0.00 0.00 41.96 40.76 1i4f s TYR 63 CO 0.39 -0.25 0.10 -0.51 -2.51 0.00 0.00 175.55 172.76 1i4f s LEU 64 N -0.98 1.72 -0.17 -3.49 1.43 -0.20 -3.34 118.68 113.65 1i4f s LEU 64 Ca -0.11 -0.27 -0.01 0.00 -1.03 0.00 0.00 54.13 52.72 1i4f s LEU 64 Cb -0.06 0.53 -0.00 0.00 0.03 0.00 0.00 46.19 46.69 1i4f s LEU 64 CO 0.02 -0.35 -0.13 -0.22 0.23 0.00 0.00 176.35 175.90 1i4f s LEU 65 N -1.37 2.55 -0.08 1.79 2.96 -1.26 -1.36 118.68 121.91 1i4f s LEU 65 Ca -0.15 -0.46 -0.02 0.00 -0.22 0.00 0.00 54.13 53.29 1i4f s LEU 65 Cb -0.08 -1.60 -0.03 0.00 0.50 0.00 0.00 46.19 44.98 1i4f s LEU 65 CO 0.01 0.06 -0.00 -0.31 -1.32 0.00 0.00 176.35 174.79 1i4f s TYR 66 N 0.95 3.15 0.06 5.38 1.51 -0.33 -0.73 117.35 127.34 1i4f s TYR 66 Ca -0.02 0.18 -0.19 0.00 -1.01 0.00 0.00 57.07 56.03 1i4f s TYR 66 Cb -0.15 -1.78 0.04 0.00 -0.11 0.00 0.00 41.96 39.96 1i4f s TYR 66 CO -0.02 0.46 0.44 1.52 -1.11 0.00 0.00 175.55 176.85 1i4f s TYR 67 N -0.89 -0.30 -0.00 2.71 1.13 -0.16 -0.53 117.35 119.31 1i4f s TYR 67 Ca 0.13 0.24 -0.19 0.00 -1.41 0.00 0.00 57.07 55.84 1i4f s TYR 67 Cb -0.11 0.26 0.04 0.00 -1.10 0.00 0.00 41.96 41.04 1i4f s TYR 67 CO 0.02 -0.61 0.42 -0.08 -2.51 0.00 0.00 175.55 172.79 1i4f s THR 68 N -2.67 0.05 0.35 -3.49 -1.32 -0.70 -1.29 115.64 106.57 1i4f s THR 68 Ca -0.04 -0.38 -0.27 0.00 -1.21 0.00 0.00 61.69 59.79 1i4f s THR 68 Cb -0.00 -0.80 -0.09 0.00 -1.51 0.00 0.00 72.50 70.09 1i4f s THR 68 CO -0.04 -0.21 1.20 -0.70 -2.21 0.00 0.00 174.62 172.67 1i4f s GLU 69 N -1.67 4.27 0.20 7.08 2.12 -1.26 -1.04 118.70 128.40 1i4f s GLU 69 Ca -0.10 1.96 -0.17 0.00 0.36 0.00 0.00 54.97 57.01 1i4f s GLU 69 Cb -0.03 -2.91 0.02 0.00 0.26 0.00 0.00 34.13 31.48 1i4f s GLU 69 CO 0.03 -0.17 0.52 -0.59 -0.54 0.00 0.00 175.26 174.51 1i4f s PHE 70 N -1.27 -0.08 -0.27 5.30 -0.71 -0.61 -4.86 117.98 115.48 1i4f s PHE 70 Ca 0.52 -0.27 0.01 0.00 -1.04 0.00 0.00 56.93 56.15 1i4f s PHE 70 Cb -0.34 0.38 0.08 0.00 -1.21 0.00 0.00 43.02 41.93 1i4f s PHE 70 CO 0.44 -0.92 0.01 0.99 -1.34 0.00 0.00 175.22 174.40 1i4f s THR 71 N -3.88 1.42 0.77 -4.49 2.01 -1.26 -0.35 115.64 109.85 1i4f s THR 71 Ca 0.10 -1.42 -0.11 0.00 0.31 0.00 0.00 61.69 60.57 1i4f s THR 71 Cb -0.01 -1.87 0.05 0.00 0.01 0.00 0.00 72.50 70.68 1i4f s THR 71 CO -0.02 -0.35 1.08 -2.16 -0.69 0.00 0.00 174.62 172.48 1i4f s PRO 72 N 1.40 2.34 0.31 4.92 0.04 -1.26 -4.75 135.00 138.01 1i4f s PRO 72 Ca 0.02 0.93 -0.07 0.00 0.04 0.00 0.00 61.00 61.92 1i4f s PRO 72 Cb -0.18 -1.92 0.00 0.00 0.04 0.00 0.00 34.50 32.44 1i4f s PRO 72 CO -0.11 -1.51 0.49 0.95 0.04 0.00 0.00 177.00 176.85 1i4f s THR 73 N -3.01 0.00 0.14 1.26 -4.23 -1.26 -0.91 115.64 107.63 1i4f s THR 73 Ca 0.60 -1.51 -0.08 0.00 -1.18 0.00 0.00 61.69 59.52 1i4f s THR 73 Cb -0.15 -2.53 -0.11 0.00 1.34 0.00 0.00 72.50 71.05 1i4f s THR 73 CO 0.55 0.00 1.40 -0.33 -0.54 0.00 0.00 174.62 175.70 1i4f h GLU 74 N 2.17 0.68 0.00 3.99 5.08 -1.97 -3.27 114.58 121.26 1i4f h GLU 74 Ca -0.28 -0.50 -0.15 0.00 -1.00 0.00 0.00 59.36 57.42 1i4f h GLU 74 Cb 1.24 0.08 -0.03 0.00 0.50 0.00 0.00 28.75 30.55 1i4f h GLU 74 CO 0.39 1.12 -1.12 1.57 -1.00 0.00 0.00 179.01 179.97 1i4f h LYS 75 N 0.49 0.00 -6.93 2.33 2.10 -2.02 -3.46 116.57 109.08 1i4f h LYS 75 Ca -0.02 0.00 -0.48 0.00 -2.00 0.00 0.00 60.65 58.15 1i4f h LYS 75 Cb 1.26 0.00 0.01 0.00 -0.90 0.00 0.00 32.23 32.60 1i4f h LYS 75 CO 0.13 0.40 0.41 -0.51 -2.00 0.00 0.00 179.45 177.88 1i4f s ASP 76 N -6.05 6.95 0.06 7.07 1.01 -1.23 -5.04 116.67 119.43 1i4f s ASP 76 Ca -0.01 2.03 0.08 0.00 0.71 0.00 0.00 52.55 55.37 1i4f s ASP 76 Cb 0.08 -2.59 -0.03 0.00 1.01 0.00 0.00 42.92 41.39 1i4f s ASP 76 CO 0.79 -0.36 -0.22 -1.61 0.21 0.00 0.00 175.17 173.99 1i4f s GLU 77 N -2.27 1.87 0.13 8.23 0.41 -1.26 -4.73 118.70 121.08 1i4f s GLU 77 Ca 0.54 -1.09 0.06 0.00 -0.41 0.00 0.00 54.97 54.08 1i4f s GLU 77 Cb -0.23 -2.08 -0.04 0.00 -1.78 0.00 0.00 34.13 30.01 1i4f s GLU 77 CO 0.29 0.51 -0.14 0.71 -0.49 0.00 0.00 175.26 176.13 1i4f s TYR 78 N -0.93 1.45 0.25 1.61 2.02 -1.26 -0.32 117.35 120.18 1i4f s TYR 78 Ca 0.14 -0.55 -0.20 0.00 -0.37 0.00 0.00 57.07 56.09 1i4f s TYR 78 Cb -0.10 -0.75 0.02 0.00 -0.40 0.00 0.00 41.96 40.73 1i4f s TYR 78 CO 0.05 0.17 0.66 0.00 -1.57 0.00 0.00 175.55 174.86 1i4f s ALA 79 N -2.17 -1.15 -0.05 3.71 0.00 -0.66 -0.80 121.76 120.64 1i4f s ALA 79 Ca 0.10 -0.25 0.05 0.00 0.00 0.00 0.00 51.96 51.86 1i4f s ALA 79 Cb -0.05 0.88 -0.02 0.00 0.00 0.00 0.00 23.12 23.93 1i4f s ALA 79 CO 0.03 -0.97 -0.19 0.00 0.00 0.00 0.00 175.76 174.64 1i4f s ARG 81 N -0.53 3.20 -0.03 0.00 3.52 0.45 -0.84 118.95 124.70 1i4f s ARG 81 Ca 0.07 -0.74 0.06 0.00 -0.13 0.00 0.00 55.73 55.00 1i4f s ARG 81 Cb -0.11 -2.71 -0.01 0.00 -1.56 0.00 0.00 34.95 30.55 1i4f s ARG 81 CO 0.01 -0.11 -0.22 0.08 -0.81 0.00 0.00 175.30 174.25 1i4f s VAL 82 N 1.13 1.77 -0.01 7.11 1.01 0.45 -0.74 120.40 131.11 1i4f s VAL 82 Ca 0.01 -0.94 0.05 0.00 0.00 0.00 0.00 61.98 61.10 1i4f s VAL 82 Cb -0.14 -1.49 -0.01 0.00 0.00 0.00 0.00 36.38 34.74 1i4f s VAL 82 CO -0.05 0.50 -0.15 0.21 0.00 0.00 0.00 175.10 175.61 1i4f s ASN 83 N -0.33 1.79 0.12 3.32 2.47 -0.03 -0.36 114.94 121.93 1i4f s ASN 83 Ca 0.03 -0.28 -0.16 0.00 0.42 0.00 0.00 52.86 52.88 1i4f s ASN 83 Cb -0.10 -0.22 0.03 0.00 -1.45 0.00 0.00 41.25 39.51 1i4f s ASN 83 CO 0.01 0.18 0.39 -2.28 -3.72 0.00 0.00 177.10 171.68 1i4f s HIS 84 N -0.33 -0.19 0.51 0.43 5.65 -1.26 -1.11 115.29 118.98 1i4f s HIS 84 Ca 0.05 -0.12 0.38 0.00 0.25 0.00 0.00 55.06 55.62 1i4f s HIS 84 Cb -0.06 0.25 1.99 0.00 -1.18 0.00 0.00 32.58 33.57 1i4f s HIS 84 CO -0.00 -0.69 2.23 -0.24 -0.65 0.00 0.00 174.74 175.39 1i4f h VAL 85 N 2.41 0.17 -0.00 0.89 3.04 -1.95 -0.59 116.25 120.21 1i4f h VAL 85 Ca -0.34 -0.19 0.00 0.00 -1.01 0.00 0.00 66.70 65.16 1i4f h VAL 85 Cb 1.25 1.16 0.00 0.00 -2.01 0.00 0.00 31.29 31.69 1i4f h VAL 85 CO 0.47 0.02 -0.01 0.35 -1.01 0.00 0.00 177.57 177.40 1i4f n THR 86 N -3.28 0.00 -4.89 3.17 -2.24 -1.26 -4.80 114.28 100.98 1i4f n THR 86 Ca -0.02 -0.03 -0.33 0.00 -2.27 0.00 0.00 64.05 61.40 1i4f n THR 86 Cb 0.15 -0.36 -0.13 0.00 -2.10 0.00 0.00 70.33 67.88 1i4f n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1i4f s LEU 87 N -2.09 2.72 0.28 3.22 1.43 -0.23 -4.99 118.68 119.01 1i4f s LEU 87 Ca 0.44 -0.22 0.05 0.00 -1.03 0.00 0.00 54.13 53.37 1i4f s LEU 87 Cb 0.22 -1.56 0.39 0.00 0.03 0.00 0.00 46.19 45.27 1i4f s LEU 87 CO 0.38 0.32 1.67 0.28 0.23 0.00 0.00 176.35 179.23 1i4f h SER 88 N 5.50 0.31 -5.16 2.29 0.02 -1.87 -3.44 113.55 111.21 1i4f h SER 88 Ca -0.44 -0.14 -0.05 0.00 -0.84 0.00 0.00 61.79 60.33 1i4f h SER 88 Cb 1.16 -0.09 -0.11 0.00 0.14 0.00 0.00 62.40 63.51 1i4f h SER 88 CO 0.51 0.71 -0.09 0.00 -1.14 0.00 0.00 176.83 176.81 1i4f s GLN 89 N -4.12 1.33 0.37 3.45 0.00 -1.26 -5.14 119.66 114.29 1i4f s GLN 89 Ca -0.05 -1.00 -0.27 0.00 -0.00 0.00 0.00 55.36 54.04 1i4f s GLN 89 Cb 0.13 0.47 -0.11 0.00 0.00 0.00 0.00 33.01 33.50 1i4f s GLN 89 CO 0.78 -0.54 1.24 -2.30 0.00 0.00 0.00 175.29 174.47 1i4f n PRO 90 N -0.31 1.95 -3.85 9.60 -0.02 -1.26 -4.93 135.00 136.18 1i4f n PRO 90 Ca -0.08 0.69 -0.36 0.00 -2.02 0.00 0.00 63.50 61.73 1i4f n PRO 90 Cb 0.62 -2.29 -0.11 0.00 -0.02 0.00 0.00 33.50 31.70 1i4f n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1i4f s LYS 91 N -1.98 3.87 -0.15 -0.52 2.20 0.52 -4.90 119.74 118.78 1i4f s LYS 91 Ca 0.58 -0.38 -0.04 0.00 -0.36 0.00 0.00 55.97 55.77 1i4f s LYS 91 Cb -0.55 -3.33 -0.03 0.00 -1.51 0.00 0.00 37.83 32.40 1i4f s LYS 91 CO 0.60 0.04 -0.00 0.42 -0.36 0.00 0.00 175.35 176.05 1i4f s ILE 92 N 1.02 4.23 -0.14 5.43 1.01 -1.26 -0.41 121.20 131.07 1i4f s ILE 92 Ca 0.05 -0.25 0.00 0.00 0.00 0.00 0.00 60.65 60.45 1i4f s ILE 92 Cb -0.14 -2.85 0.02 0.00 0.01 0.00 0.00 42.46 39.51 1i4f s ILE 92 CO 0.03 0.51 -0.13 -0.69 0.00 0.00 0.00 174.94 174.67 1i4f s VAL 93 N 0.06 1.44 0.33 2.92 1.01 -0.02 -4.97 120.40 121.16 1i4f s VAL 93 Ca 0.02 -0.55 -0.28 0.00 0.00 0.00 0.00 61.98 61.17 1i4f s VAL 93 Cb -0.13 -1.37 -0.09 0.00 0.00 0.00 0.00 36.38 34.79 1i4f s VAL 93 CO 0.02 0.44 1.12 -0.75 0.00 0.00 0.00 175.10 175.92 1i4f s LYS 94 N 1.52 4.42 -0.20 2.72 2.20 -1.26 -0.82 119.74 128.32 1i4f s LYS 94 Ca 0.05 1.79 -0.29 0.00 -0.36 0.00 0.00 55.97 57.15 1i4f s LYS 94 Cb -0.13 -2.97 -0.01 0.00 -1.51 0.00 0.00 37.83 33.22 1i4f s LYS 94 CO -0.10 0.02 1.21 -0.46 -0.36 0.00 0.00 175.35 175.67 1i4f s TRP 95 N -1.30 2.94 -0.28 4.03 -0.00 0.02 -4.90 118.94 119.45 1i4f s TRP 95 Ca 0.50 1.10 -0.08 0.00 -0.00 0.00 0.00 56.10 57.61 1i4f s TRP 95 Cb -0.30 -3.51 -0.01 0.00 -0.00 0.00 0.00 33.47 29.65 1i4f s TRP 95 CO 0.39 -1.41 0.10 0.34 -0.00 0.00 0.00 176.95 176.37 1i4f s ASP 96 N 1.90 5.23 0.52 5.86 -1.08 -1.26 -4.75 116.67 123.09 1i4f s ASP 96 Ca 0.52 -0.50 0.23 0.00 -0.52 0.00 0.00 52.55 52.28 1i4f s ASP 96 Cb -0.19 -1.93 1.35 0.00 -1.46 0.00 0.00 42.92 40.69 1i4f s ASP 96 CO 0.14 -0.14 2.03 0.03 0.52 0.00 0.00 175.17 177.74 1i4f h ARG 97 N 8.27 0.02 -0.31 4.34 3.08 -1.95 -3.01 114.38 124.82 1i4f h ARG 97 Ca -0.34 -0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.71 1i4f h ARG 97 Cb 1.15 -0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.19 1i4f h ARG 97 CO 0.60 0.01 0.00 -0.25 -1.07 0.00 0.00 179.97 179.26 1i4f n ASP 98 N -4.42 0.31 0.00 7.04 8.00 -1.26 -4.80 116.55 121.42 1i4f n ASP 98 Ca 0.07 -1.95 0.00 0.00 0.71 0.00 0.00 54.79 53.62 1i4f n ASP 98 Cb 0.49 -0.16 0.00 0.00 -0.02 0.00 0.00 41.12 41.43 1i4f n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04