#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2x4u s ILE 1 N 0.00 2.01 -0.03 1.12 1.01 -1.26 -5.01 121.20 119.04 2x4u s ILE 1 Ca 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 60.65 60.66 2x4u s ILE 1 Cb 0.00 -3.01 0.03 0.00 0.01 0.00 0.00 42.46 39.49 2x4u s ILE 1 CO 0.00 0.00 0.02 -1.10 0.00 0.00 0.00 174.94 173.86 2x4u s GLN 2 N -0.06 0.17 -0.05 2.79 -0.21 -1.26 -4.36 119.66 116.69 2x4u s GLN 2 Ca 0.67 0.14 0.04 0.00 0.02 0.00 0.00 55.36 56.23 2x4u s GLN 2 Cb -0.49 -0.43 -0.00 0.00 1.00 0.00 0.00 33.01 33.09 2x4u s GLN 2 CO 0.44 -0.17 -0.16 1.03 -2.12 0.00 0.00 175.29 174.30 2x4u s ARG 3 N 1.18 1.79 0.11 2.91 0.52 -0.22 -4.94 118.95 120.31 2x4u s ARG 3 Ca -0.08 -0.58 -0.30 0.00 -0.52 0.00 0.00 55.73 54.25 2x4u s ARG 3 Cb -0.13 -1.53 -0.06 0.00 0.52 0.00 0.00 34.95 33.75 2x4u s ARG 3 CO -0.02 0.20 0.98 0.99 0.02 0.00 0.00 175.30 177.48 2x4u s THR 4 N 0.15 4.43 0.24 0.02 2.01 -1.26 -2.09 115.64 119.13 2x4u s THR 4 Ca -0.06 2.00 -0.31 0.00 0.31 0.00 0.00 61.69 63.64 2x4u s THR 4 Cb -0.12 -4.28 -0.11 0.00 0.01 0.00 0.00 72.50 68.00 2x4u s THR 4 CO 0.03 0.30 1.57 -2.16 -0.69 0.00 0.00 174.62 173.67 2x4u s PRO 5 N 0.02 4.18 0.23 4.92 0.04 -1.26 -4.31 135.00 138.81 2x4u s PRO 5 Ca 0.48 2.46 -0.21 0.00 0.04 0.00 0.00 61.00 63.77 2x4u s PRO 5 Cb -0.24 -3.08 -0.08 0.00 0.04 0.00 0.00 34.50 31.13 2x4u s PRO 5 CO 0.30 -0.59 0.77 0.15 0.04 0.00 0.00 177.00 177.67 2x4u s LYS 6 N 0.22 4.34 -0.09 4.56 1.02 0.13 -4.91 119.74 125.01 2x4u s LYS 6 Ca 0.66 0.98 0.00 0.00 0.02 0.00 0.00 55.97 57.63 2x4u s LYS 6 Cb -0.46 -2.90 0.02 0.00 -0.52 0.00 0.00 37.83 33.97 2x4u s LYS 6 CO 0.40 0.39 -0.07 0.42 -0.92 0.00 0.00 175.35 175.57 2x4u s ILE 7 N -1.50 0.87 -0.07 2.17 1.01 -1.26 -1.57 121.20 120.84 2x4u s ILE 7 Ca 0.43 -0.23 0.05 0.00 0.00 0.00 0.00 60.65 60.90 2x4u s ILE 7 Cb -0.18 -0.90 -0.00 0.00 0.01 0.00 0.00 42.46 41.40 2x4u s ILE 7 CO 0.22 0.33 -0.22 -1.10 0.00 0.00 0.00 174.94 174.17 2x4u s GLN 8 N 1.49 2.48 -0.16 2.79 -0.21 -0.06 -4.99 119.66 121.00 2x4u s GLN 8 Ca -0.00 -0.79 0.01 0.00 0.02 0.00 0.00 55.36 54.61 2x4u s GLN 8 Cb -0.13 -2.01 0.01 0.00 1.00 0.00 0.00 33.01 31.88 2x4u s GLN 8 CO -0.05 0.25 -0.20 0.08 -2.12 0.00 0.00 175.29 173.25 2x4u s VAL 9 N 0.14 2.18 0.12 1.09 1.01 -1.26 -0.16 120.40 123.51 2x4u s VAL 9 Ca -0.10 -0.92 -0.25 0.00 0.00 0.00 0.00 61.98 60.71 2x4u s VAL 9 Cb -0.15 -1.90 0.07 0.00 0.00 0.00 0.00 36.38 34.40 2x4u s VAL 9 CO 0.05 0.54 0.79 -0.72 0.00 0.00 0.00 175.10 175.76 2x4u s TYR 10 N 1.07 -0.33 0.16 5.22 -0.85 -0.70 -4.59 117.35 117.33 2x4u s TYR 10 Ca -0.01 0.09 -0.04 0.00 -0.52 0.00 0.00 57.07 56.60 2x4u s TYR 10 Cb -0.14 0.59 -0.05 0.00 0.38 0.00 0.00 41.96 42.74 2x4u s TYR 10 CO -0.07 -0.80 0.38 -1.54 -1.52 0.00 0.00 175.55 172.00 2x4u s SER 11 N -2.73 6.46 0.13 -0.18 1.04 -1.26 0.24 113.70 117.40 2x4u s SER 11 Ca 0.06 0.55 -0.19 0.00 0.48 0.00 0.00 55.95 56.85 2x4u s SER 11 Cb -0.02 -2.07 -0.04 0.00 0.10 0.00 0.00 66.02 63.99 2x4u s SER 11 CO -0.05 0.02 1.78 -0.09 0.98 0.00 0.00 173.24 175.88 2x4u h ARG 12 N 2.60 0.28 -6.22 4.02 2.43 -1.37 -3.43 114.38 112.70 2x4u h ARG 12 Ca -0.46 -0.02 -0.56 0.00 -0.81 0.00 0.00 59.98 58.12 2x4u h ARG 12 Cb 1.17 -0.06 -0.10 0.00 -0.42 0.00 0.00 29.97 30.56 2x4u h ARG 12 CO 0.71 0.19 -0.66 -1.01 -1.51 0.00 0.00 179.97 177.70 2x4u s HIS 13 N -6.17 2.67 0.09 2.20 3.76 -1.26 -5.03 115.29 111.54 2x4u s HIS 13 Ca -0.13 -0.23 -0.36 0.00 -0.15 0.00 0.00 55.06 54.19 2x4u s HIS 13 Cb 0.09 -1.19 -0.16 0.00 1.11 0.00 0.00 32.58 32.43 2x4u s HIS 13 CO 0.70 0.62 1.41 -2.30 -0.85 0.00 0.00 174.74 174.32 2x4u n PRO 14 N -0.83 1.39 -2.13 8.40 -0.02 -1.26 -4.86 135.00 135.70 2x4u n PRO 14 Ca -0.07 0.50 -0.42 0.00 -2.02 0.00 0.00 63.50 61.50 2x4u n PRO 14 Cb 0.59 -2.18 -0.03 0.00 -0.02 0.00 0.00 33.50 31.86 2x4u n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2x4u s ALA 15 N 0.70 3.62 -0.05 3.55 0.00 -1.26 -5.02 121.76 123.30 2x4u s ALA 15 Ca 0.84 1.11 -0.00 0.00 0.00 0.00 0.00 51.96 53.90 2x4u s ALA 15 Cb -0.89 -3.58 0.03 0.00 0.00 0.00 0.00 23.12 18.68 2x4u s ALA 15 CO 0.45 -0.75 -0.00 -1.21 0.00 0.00 0.00 175.76 174.25 2x4u s GLU 16 N 1.55 0.48 0.19 0.00 2.02 -1.26 -5.09 118.70 116.58 2x4u s GLU 16 Ca 0.66 0.07 -0.32 0.00 0.02 0.00 0.00 54.97 55.40 2x4u s GLU 16 Cb -0.37 -0.71 -0.12 0.00 0.10 0.00 0.00 34.13 33.03 2x4u s GLU 16 CO 0.30 -0.19 1.72 0.09 0.02 0.00 0.00 175.26 177.20 2x4u n ASN 17 N 4.52 3.85 0.00 -0.19 3.02 -1.26 -1.79 115.26 123.41 2x4u n ASN 17 Ca -0.18 1.05 0.00 0.00 -0.03 0.00 0.00 54.58 55.42 2x4u n ASN 17 Cb 0.50 -1.54 0.00 0.00 -0.61 0.00 0.00 39.78 38.13 2x4u n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2x4u n GLY 18 N 3.92 1.23 3.51 7.41 0.00 0.02 -5.00 105.19 116.29 2x4u n GLY 18 Ca 0.17 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.84 2x4u n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2x4u s LYS 19 N -0.44 3.73 0.66 1.61 1.02 -0.74 -4.98 119.74 120.60 2x4u s LYS 19 Ca 0.00 -0.47 -0.17 0.00 0.02 0.00 0.00 55.97 55.34 2x4u s LYS 19 Cb 0.00 -3.06 -0.01 0.00 -0.52 0.00 0.00 37.83 34.24 2x4u s LYS 19 CO 0.00 0.15 1.16 -1.13 -0.92 0.00 0.00 175.35 174.62 2x4u n SER 20 N 3.83 1.45 -1.72 2.83 3.41 -1.26 -4.22 113.62 117.94 2x4u n SER 20 Ca -0.17 0.78 -0.02 0.00 -0.26 0.00 0.00 58.87 59.20 2x4u n SER 20 Cb 0.52 -1.49 0.01 0.00 -0.26 0.00 0.00 64.21 62.99 2x4u n SER 20 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 2x4u n ASN 21 N -1.74 -0.67 -4.12 4.04 2.85 0.58 -4.97 115.26 111.22 2x4u n ASN 21 Ca 0.15 -1.40 -0.26 0.00 -0.11 0.00 0.00 54.58 52.96 2x4u n ASN 21 Cb 0.48 1.11 -0.16 0.00 1.24 0.00 0.00 39.78 42.45 2x4u n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 2x4u s PHE 22 N -5.43 1.64 -0.23 1.20 0.08 -1.26 -1.34 117.98 112.64 2x4u s PHE 22 Ca 0.07 -0.46 -0.14 0.00 0.12 0.00 0.00 56.93 56.52 2x4u s PHE 22 Cb -0.01 -1.11 -0.04 0.00 -0.57 0.00 0.00 43.02 41.28 2x4u s PHE 22 CO 0.03 -0.16 0.30 -1.17 -0.10 0.00 0.00 175.22 174.13 2x4u s LEU 23 N 0.03 4.11 -0.04 -0.37 2.96 0.73 -0.85 118.68 125.26 2x4u s LEU 23 Ca -0.03 0.31 0.02 0.00 -0.22 0.00 0.00 54.13 54.21 2x4u s LEU 23 Cb -0.11 -2.34 -0.03 0.00 0.50 0.00 0.00 46.19 44.20 2x4u s LEU 23 CO 0.02 -0.05 -0.06 0.20 -1.32 0.00 0.00 176.35 175.14 2x4u s ASN 24 N 1.20 4.69 -0.24 3.68 0.01 0.14 -1.38 114.94 123.04 2x4u s ASN 24 Ca 0.14 -0.06 0.00 0.00 -0.71 0.00 0.00 52.86 52.23 2x4u s ASN 24 Cb -0.15 -1.16 0.06 0.00 0.41 0.00 0.00 41.25 40.42 2x4u s ASN 24 CO 0.07 0.33 -0.03 0.00 -1.51 0.00 0.00 177.10 175.96 2x4u s TYR 26 N 1.45 3.19 -0.18 0.00 5.04 0.77 -1.16 117.35 126.45 2x4u s TYR 26 Ca -0.04 -0.15 -0.02 0.00 -2.44 0.00 0.00 57.07 54.42 2x4u s TYR 26 Cb -0.19 -2.37 -0.01 0.00 0.35 0.00 0.00 41.96 39.75 2x4u s TYR 26 CO -0.07 -0.28 -0.09 0.14 -1.34 0.00 0.00 175.55 173.90 2x4u s VAL 27 N 1.70 3.09 0.18 3.14 -7.23 -0.20 -0.88 120.40 120.20 2x4u s VAL 27 Ca 0.06 -0.61 -0.00 0.00 -1.81 0.00 0.00 61.98 59.62 2x4u s VAL 27 Cb -0.16 -2.36 -0.04 0.00 0.56 0.00 0.00 36.38 34.38 2x4u s VAL 27 CO 0.09 0.47 0.08 -0.94 -0.31 0.00 0.00 175.10 174.49 2x4u s SER 28 N 1.07 0.52 -0.93 4.85 1.04 -0.61 -0.55 113.70 119.09 2x4u s SER 28 Ca 0.00 -1.29 0.00 0.00 0.48 0.00 0.00 55.95 55.14 2x4u s SER 28 Cb -0.15 0.28 0.00 0.00 0.10 0.00 0.00 66.02 66.25 2x4u s SER 28 CO -0.02 -0.74 0.00 0.61 0.98 0.00 0.00 173.24 174.07 2x4u n GLY 29 N -0.23 0.96 3.88 7.32 0.00 -0.25 0.21 105.19 117.08 2x4u n GLY 29 Ca -0.02 -0.62 -0.21 0.00 0.00 0.00 0.00 46.02 45.16 2x4u n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2x4u s PHE 30 N -2.34 3.20 -0.29 1.61 -0.71 -1.14 -4.01 117.98 114.30 2x4u s PHE 30 Ca 0.00 -0.11 -0.19 0.00 -1.04 0.00 0.00 56.93 55.59 2x4u s PHE 30 Cb 0.00 -1.52 0.15 0.00 -1.21 0.00 0.00 43.02 40.43 2x4u s PHE 30 CO 0.00 0.43 1.05 -1.58 -1.34 0.00 0.00 175.22 173.78 2x4u s HIS 31 N -2.10 -0.47 0.21 3.49 2.46 -0.89 -0.54 115.29 117.46 2x4u s HIS 31 Ca 0.35 1.00 -0.04 0.00 0.47 0.00 0.00 55.06 56.84 2x4u s HIS 31 Cb -0.08 0.34 0.05 0.00 -0.13 0.00 0.00 32.58 32.76 2x4u s HIS 31 CO 0.27 -0.23 0.21 -0.35 -2.47 0.00 0.00 174.74 172.17 2x4u n PRO 32 N 3.06 -1.15 0.18 2.88 -0.04 -1.26 -1.06 135.00 137.62 2x4u n PRO 32 Ca -0.16 -0.33 0.11 0.00 -0.04 0.00 0.00 63.50 63.07 2x4u n PRO 32 Cb 0.57 -0.29 0.12 0.00 -0.04 0.00 0.00 33.50 33.86 2x4u n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 2x4u h SER 33 N -1.11 0.00 -2.50 3.54 4.64 -2.00 -3.45 113.55 112.67 2x4u h SER 33 Ca -0.08 0.00 -0.55 0.00 -0.47 0.00 0.00 61.79 60.69 2x4u h SER 33 Cb 0.23 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.31 2x4u h SER 33 CO 0.05 0.07 1.18 -0.62 -0.87 0.00 0.00 176.83 176.64 2x4u s ASP 34 N -6.07 6.43 -0.09 4.97 2.15 -1.26 -4.96 116.67 117.84 2x4u s ASP 34 Ca 0.05 2.23 -0.14 0.00 0.43 0.00 0.00 52.55 55.12 2x4u s ASP 34 Cb 0.06 -2.53 0.03 0.00 -0.30 0.00 0.00 42.92 40.18 2x4u s ASP 34 CO 0.70 -1.13 0.35 -0.51 -0.17 0.00 0.00 175.17 174.41 2x4u s ILE 35 N 4.81 0.02 -0.18 4.11 2.07 -1.26 -4.62 121.20 126.15 2x4u s ILE 35 Ca 0.80 -0.17 -0.05 0.00 -1.41 0.00 0.00 60.65 59.83 2x4u s ILE 35 Cb -0.35 -0.55 -0.03 0.00 0.13 0.00 0.00 42.46 41.67 2x4u s ILE 35 CO 0.34 -0.09 -0.01 -1.61 -1.91 0.00 0.00 174.94 171.66 2x4u s GLU 36 N -0.36 3.67 -0.06 3.50 2.02 -0.13 -4.97 118.70 122.37 2x4u s GLU 36 Ca -0.05 -0.51 0.00 0.00 0.02 0.00 0.00 54.97 54.44 2x4u s GLU 36 Cb -0.03 -3.03 0.02 0.00 0.10 0.00 0.00 34.13 31.19 2x4u s GLU 36 CO 0.02 0.12 -0.03 0.08 0.02 0.00 0.00 175.26 175.47 2x4u s VAL 37 N 0.72 0.47 -0.00 2.63 1.01 -1.26 -0.58 120.40 123.39 2x4u s VAL 37 Ca -0.00 -0.02 0.03 0.00 0.00 0.00 0.00 61.98 61.98 2x4u s VAL 37 Cb -0.14 -0.55 -0.01 0.00 0.00 0.00 0.00 36.38 35.68 2x4u s VAL 37 CO 0.02 0.24 -0.10 -1.81 0.00 0.00 0.00 175.10 173.45 2x4u s ASP 38 N 1.34 1.12 -0.07 3.32 1.01 -0.07 -4.98 116.67 118.35 2x4u s ASP 38 Ca -0.05 -0.20 -0.09 0.00 0.71 0.00 0.00 52.55 52.93 2x4u s ASP 38 Cb -0.13 -0.12 -0.05 0.00 1.01 0.00 0.00 42.92 43.63 2x4u s ASP 38 CO -0.02 0.10 0.23 -0.76 0.21 0.00 0.00 175.17 174.93 2x4u s LEU 39 N -0.32 4.41 -0.01 1.23 1.43 -1.26 -0.01 118.68 124.15 2x4u s LEU 39 Ca 0.03 0.61 0.07 0.00 -1.03 0.00 0.00 54.13 53.81 2x4u s LEU 39 Cb -0.04 -2.31 -0.02 0.00 0.03 0.00 0.00 46.19 43.85 2x4u s LEU 39 CO -0.00 0.36 -0.23 -0.76 0.23 0.00 0.00 176.35 175.95 2x4u s LEU 40 N -1.19 2.05 -0.17 1.79 1.43 0.11 -1.11 118.68 121.60 2x4u s LEU 40 Ca 0.20 -0.42 0.01 0.00 -1.03 0.00 0.00 54.13 52.88 2x4u s LEU 40 Cb -0.13 -1.18 0.02 0.00 0.03 0.00 0.00 46.19 44.93 2x4u s LEU 40 CO 0.09 0.28 -0.17 -0.75 0.23 0.00 0.00 176.35 176.03 2x4u s LYS 41 N -0.58 2.60 -1.47 1.70 2.20 0.78 -1.51 119.74 123.45 2x4u s LYS 41 Ca 0.09 -0.71 -0.07 0.00 -0.36 0.00 0.00 55.97 54.92 2x4u s LYS 41 Cb -0.09 -2.34 0.05 0.00 -1.51 0.00 0.00 37.83 33.93 2x4u s LYS 41 CO -0.01 -0.24 0.68 0.09 -0.36 0.00 0.00 175.35 175.51 2x4u n ASN 42 N 4.69 -2.07 0.00 1.43 5.03 0.89 -1.19 115.26 124.05 2x4u n ASN 42 Ca -0.19 -0.91 0.00 0.00 0.87 0.00 0.00 54.58 54.35 2x4u n ASN 42 Cb 0.50 -3.42 0.00 0.00 -1.02 0.00 0.00 39.78 35.83 2x4u n ASN 42 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 2x4u n GLY 43 N -1.72 0.79 3.27 7.41 0.00 -1.26 -5.01 105.19 108.67 2x4u n GLY 43 Ca -0.16 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.57 2x4u n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2x4u s GLU 44 N -0.10 1.92 0.19 1.61 2.02 -0.33 -5.08 118.70 118.92 2x4u s GLU 44 Ca 0.00 -0.86 -0.31 0.00 0.02 0.00 0.00 54.97 53.82 2x4u s GLU 44 Cb 0.00 -1.86 -0.10 0.00 0.10 0.00 0.00 34.13 32.27 2x4u s GLU 44 CO 0.00 0.51 1.50 0.50 0.02 0.00 0.00 175.26 177.79 2x4u s ARG 45 N -0.59 4.25 0.03 1.61 3.52 -1.26 -0.16 118.95 126.34 2x4u s ARG 45 Ca 0.09 2.30 -0.29 0.00 -0.13 0.00 0.00 55.73 57.71 2x4u s ARG 45 Cb -0.09 -3.15 -0.04 0.00 -1.56 0.00 0.00 34.95 30.11 2x4u s ARG 45 CO -0.01 -0.51 0.93 0.42 -0.81 0.00 0.00 175.30 175.32 2x4u s ILE 46 N 0.68 4.77 -0.03 4.11 1.01 -0.27 -4.85 121.20 126.63 2x4u s ILE 46 Ca 0.65 1.97 -0.13 0.00 0.00 0.00 0.00 60.65 63.14 2x4u s ILE 46 Cb -0.42 -4.28 -0.32 0.00 0.01 0.00 0.00 42.46 37.45 2x4u s ILE 46 CO 0.36 0.23 0.77 -0.33 0.00 0.00 0.00 174.94 175.97 2x4u h GLU 47 N 6.36 0.43 -3.95 2.79 5.08 -1.94 -3.40 114.58 119.96 2x4u h GLU 47 Ca -0.42 -0.74 -0.77 0.00 -1.00 0.00 0.00 59.36 56.43 2x4u h GLU 47 Cb 1.21 0.28 -0.22 0.00 0.50 0.00 0.00 28.75 30.52 2x4u h GLU 47 CO 0.74 1.36 1.09 1.63 -1.00 0.00 0.00 179.01 182.82 2x4u n LYS 48 N -3.66 3.61 -4.84 2.33 5.02 -1.26 -4.96 118.16 114.39 2x4u n LYS 48 Ca -0.22 -4.10 -0.33 0.00 -2.02 0.00 0.00 58.31 51.65 2x4u n LYS 48 Cb 1.07 -2.79 -0.16 0.00 -0.02 0.00 0.00 35.03 33.13 2x4u n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 2x4u s VAL 49 N -0.11 2.44 0.41 -0.18 1.01 -1.26 -4.67 120.40 118.04 2x4u s VAL 49 Ca 0.37 -0.87 0.08 0.00 0.00 0.00 0.00 61.98 61.56 2x4u s VAL 49 Cb -0.02 -1.99 -0.02 0.00 0.00 0.00 0.00 36.38 34.35 2x4u s VAL 49 CO -0.01 0.54 0.38 -1.61 0.00 0.00 0.00 175.10 174.40 2x4u s GLU 50 N 0.56 2.59 0.05 2.72 2.02 -0.57 -4.93 118.70 121.13 2x4u s GLU 50 Ca -0.11 -1.48 -0.08 0.00 0.02 0.00 0.00 54.97 53.32 2x4u s GLU 50 Cb -0.16 -2.42 -0.00 0.00 0.10 0.00 0.00 34.13 31.64 2x4u s GLU 50 CO 0.04 -0.16 0.16 -3.38 0.02 0.00 0.00 175.26 171.94 2x4u s HIS 51 N -2.44 0.13 1.01 1.61 -3.43 -1.26 -0.89 115.29 110.02 2x4u s HIS 51 Ca 0.48 -0.42 -0.13 0.00 -0.80 0.00 0.00 55.06 54.19 2x4u s HIS 51 Cb -0.04 -0.08 0.19 0.00 -1.43 0.00 0.00 32.58 31.22 2x4u s HIS 51 CO 0.28 -0.43 1.11 -1.54 -2.00 0.00 0.00 174.74 172.16 2x4u s SER 52 N -2.25 2.59 0.13 7.38 1.04 0.15 -4.99 113.70 117.76 2x4u s SER 52 Ca -0.03 1.03 -0.30 0.00 0.48 0.00 0.00 55.95 57.13 2x4u s SER 52 Cb 0.00 -1.61 -0.06 0.00 0.10 0.00 0.00 66.02 64.45 2x4u s SER 52 CO -0.05 -3.13 0.99 -1.81 0.98 0.00 0.00 173.24 170.21 2x4u s ASP 53 N -3.68 7.47 -0.09 7.02 1.01 -1.26 -4.77 116.67 122.36 2x4u s ASP 53 Ca 0.66 1.87 -0.36 0.00 0.71 0.00 0.00 52.55 55.42 2x4u s ASP 53 Cb -0.16 -2.59 -0.14 0.00 1.01 0.00 0.00 42.92 41.03 2x4u s ASP 53 CO 0.56 -0.08 1.72 -0.11 0.21 0.00 0.00 175.17 177.48 2x4u n LEU 54 N 2.60 2.80 -4.44 1.23 7.94 -1.26 -4.93 117.00 120.94 2x4u n LEU 54 Ca 0.02 1.04 -0.24 0.00 -1.11 0.00 0.00 56.01 55.72 2x4u n LEU 54 Cb 0.48 -1.28 -0.08 0.00 0.53 0.00 0.00 43.42 43.08 2x4u n LEU 54 CO 0.52 -0.35 -0.15 -0.55 -1.11 0.00 0.00 177.39 175.75 2x4u s SER 55 N 2.97 2.49 0.10 1.96 0.15 -1.20 -5.03 113.70 115.14 2x4u s SER 55 Ca 0.92 -1.76 -0.09 0.00 0.70 0.00 0.00 55.95 55.71 2x4u s SER 55 Cb -0.85 0.60 -0.00 0.00 -1.71 0.00 0.00 66.02 64.06 2x4u s SER 55 CO 0.54 -1.03 0.21 0.72 1.20 0.00 0.00 173.24 174.88 2x4u s PHE 56 N -3.25 0.15 0.32 3.44 -0.12 -1.26 -1.29 117.98 115.97 2x4u s PHE 56 Ca 0.29 -0.57 0.04 0.00 -0.05 0.00 0.00 56.93 56.64 2x4u s PHE 56 Cb 0.01 -0.04 0.06 0.00 -0.63 0.00 0.00 43.02 42.42 2x4u s PHE 56 CO 0.20 -0.56 0.44 0.43 -0.05 0.00 0.00 175.22 175.68 2x4u n SER 57 N -0.08 1.04 0.22 1.98 7.64 0.21 -4.93 113.62 119.70 2x4u n SER 57 Ca -0.15 -1.77 0.06 0.00 1.01 0.00 0.00 58.87 58.02 2x4u n SER 57 Cb 0.63 -0.24 0.51 0.00 -1.01 0.00 0.00 64.21 64.09 2x4u n SER 57 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 2x4u h LYS 58 N 0.00 0.00 -0.28 1.43 3.64 -2.03 0.18 116.57 119.51 2x4u h LYS 58 Ca -0.15 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.23 2x4u h LYS 58 Cb 0.65 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.47 2x4u h LYS 58 CO 0.20 0.20 0.00 -0.40 -2.27 0.00 0.00 179.45 177.18 2x4u n ASP 59 N -4.24 1.15 0.00 4.20 5.75 -1.26 -4.89 116.55 117.26 2x4u n ASP 59 Ca -0.02 -2.03 0.00 0.00 -0.01 0.00 0.00 54.79 52.73 2x4u n ASP 59 Cb 0.26 -0.18 0.00 0.00 -1.03 0.00 0.00 41.12 40.17 2x4u n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 2x4u n TRP 60 N 0.06 0.00 -2.34 2.11 7.02 0.62 -5.00 117.44 119.90 2x4u n TRP 60 Ca 0.06 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.17 2x4u n TRP 60 Cb 0.20 -0.16 -0.02 0.00 -2.42 0.00 0.00 31.31 28.90 2x4u n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 2x4u s SER 61 N -3.29 6.49 0.46 -0.99 1.04 -1.26 -4.59 113.70 111.57 2x4u s SER 61 Ca 0.00 2.26 -0.11 0.00 0.48 0.00 0.00 55.95 58.58 2x4u s SER 61 Cb 0.00 -2.60 -0.06 0.00 0.10 0.00 0.00 66.02 63.45 2x4u s SER 61 CO 0.00 -0.69 0.85 -0.36 0.98 0.00 0.00 173.24 174.02 2x4u s PHE 62 N -1.50 3.49 -0.01 5.02 0.08 0.30 -0.62 117.98 124.74 2x4u s PHE 62 Ca 0.59 1.15 -0.03 0.00 0.12 0.00 0.00 56.93 58.75 2x4u s PHE 62 Cb -0.28 -2.54 -0.00 0.00 -0.57 0.00 0.00 43.02 39.63 2x4u s PHE 62 CO 0.35 -0.25 0.07 1.52 -0.10 0.00 0.00 175.22 176.81 2x4u s TYR 63 N -2.55 0.04 -0.04 0.36 -0.85 -0.41 -1.10 117.35 112.80 2x4u s TYR 63 Ca 0.53 -0.09 -0.06 0.00 -0.52 0.00 0.00 57.07 56.93 2x4u s TYR 63 Cb -0.10 -0.05 0.01 0.00 0.38 0.00 0.00 41.96 42.20 2x4u s TYR 63 CO 0.35 -0.16 0.16 -0.51 -1.52 0.00 0.00 175.55 173.87 2x4u s LEU 64 N -0.80 1.42 -0.22 -3.49 1.43 0.29 -3.25 118.68 114.06 2x4u s LEU 64 Ca -0.09 0.18 -0.04 0.00 -1.03 0.00 0.00 54.13 53.15 2x4u s LEU 64 Cb -0.05 0.60 -0.01 0.00 0.03 0.00 0.00 46.19 46.76 2x4u s LEU 64 CO 0.00 -0.15 -0.02 -0.22 0.23 0.00 0.00 176.35 176.19 2x4u s LEU 65 N -0.34 3.02 -0.11 1.79 2.96 -1.26 -1.03 118.68 123.70 2x4u s LEU 65 Ca -0.04 -0.34 -0.04 0.00 -0.22 0.00 0.00 54.13 53.49 2x4u s LEU 65 Cb -0.03 -1.77 -0.04 0.00 0.50 0.00 0.00 46.19 44.85 2x4u s LEU 65 CO 0.01 -0.01 0.06 -0.31 -1.32 0.00 0.00 176.35 174.78 2x4u s TYR 66 N 1.40 3.33 -0.05 5.38 2.02 -0.31 -0.68 117.35 128.45 2x4u s TYR 66 Ca 0.05 0.30 -0.19 0.00 -0.37 0.00 0.00 57.07 56.85 2x4u s TYR 66 Cb -0.14 -1.88 0.04 0.00 -0.40 0.00 0.00 41.96 39.58 2x4u s TYR 66 CO -0.01 0.53 0.43 1.52 -1.57 0.00 0.00 175.55 176.45 2x4u s TYR 67 N -0.79 -0.35 -0.02 2.71 -0.85 -0.07 -0.06 117.35 117.92 2x4u s TYR 67 Ca 0.13 0.63 -0.04 0.00 -0.52 0.00 0.00 57.07 57.27 2x4u s TYR 67 Cb -0.12 0.19 0.00 0.00 0.38 0.00 0.00 41.96 42.42 2x4u s TYR 67 CO 0.03 -0.43 0.10 -0.08 -1.52 0.00 0.00 175.55 173.64 2x4u s THR 68 N -1.08 0.04 0.24 -3.49 -1.32 -0.48 -1.51 115.64 108.04 2x4u s THR 68 Ca -0.11 -0.34 -0.30 0.00 -1.21 0.00 0.00 61.69 59.73 2x4u s THR 68 Cb -0.04 -0.26 -0.09 0.00 -1.51 0.00 0.00 72.50 70.61 2x4u s THR 68 CO 0.05 -0.19 1.15 -0.70 -2.21 0.00 0.00 174.62 172.72 2x4u s GLU 69 N -0.60 4.56 0.20 7.08 2.12 -1.26 -0.19 118.70 130.60 2x4u s GLU 69 Ca -0.07 1.85 -0.21 0.00 0.36 0.00 0.00 54.97 56.90 2x4u s GLU 69 Cb -0.04 -3.21 0.05 0.00 0.26 0.00 0.00 34.13 31.19 2x4u s GLU 69 CO 0.00 0.06 0.61 -0.59 -0.54 0.00 0.00 175.26 174.80 2x4u s PHE 70 N -0.65 -0.36 -0.26 5.30 -0.00 -0.45 -4.86 117.98 116.70 2x4u s PHE 70 Ca 0.48 0.06 0.02 0.00 -0.00 0.00 0.00 56.93 57.48 2x4u s PHE 70 Cb -0.32 0.55 0.07 0.00 -0.00 0.00 0.00 43.02 43.32 2x4u s PHE 70 CO 0.40 -0.95 -0.04 0.99 -0.00 0.00 0.00 175.22 175.61 2x4u s THR 71 N -3.82 1.72 0.41 -4.49 2.01 -1.26 -0.31 115.64 109.91 2x4u s THR 71 Ca 0.05 -1.48 -0.25 0.00 0.31 0.00 0.00 61.69 60.32 2x4u s THR 71 Cb -0.02 -2.01 -0.08 0.00 0.01 0.00 0.00 72.50 70.39 2x4u s THR 71 CO -0.06 -0.19 1.22 -2.84 -0.69 0.00 0.00 174.62 172.05 2x4u s PRO 72 N 1.28 3.98 0.31 4.92 0.02 -1.26 -4.78 135.00 139.47 2x4u s PRO 72 Ca -0.03 1.95 0.05 0.00 0.02 0.00 0.00 61.00 62.99 2x4u s PRO 72 Cb -0.19 -2.67 -0.06 0.00 0.02 0.00 0.00 34.50 31.59 2x4u s PRO 72 CO -0.07 -0.41 -0.00 0.95 -0.33 0.00 0.00 177.00 177.13 2x4u s THR 73 N -1.37 1.49 0.37 0.99 -4.23 -1.26 -0.80 115.64 110.84 2x4u s THR 73 Ca 0.58 -2.06 0.06 0.00 -1.18 0.00 0.00 61.69 59.10 2x4u s THR 73 Cb -0.33 -2.66 0.29 0.00 1.34 0.00 0.00 72.50 71.14 2x4u s THR 73 CO 0.42 -0.14 1.97 -0.08 -0.54 0.00 0.00 174.62 176.25 2x4u h GLU 74 N 2.15 0.70 0.00 3.99 4.81 -1.97 -3.06 114.58 121.21 2x4u h GLU 74 Ca -0.41 -0.04 0.00 0.00 -0.13 0.00 0.00 59.36 58.78 2x4u h GLU 74 Cb 1.24 -0.16 0.00 0.00 0.63 0.00 0.00 28.75 30.46 2x4u h GLU 74 CO 0.70 0.46 -1.17 1.63 -0.73 0.00 0.00 179.01 179.90 2x4u n LYS 75 N -4.48 0.29 -2.37 1.92 5.02 -1.26 -4.95 118.16 112.33 2x4u n LYS 75 Ca 0.10 -0.04 -0.41 0.00 -2.02 0.00 0.00 58.31 55.94 2x4u n LYS 75 Cb 0.22 -1.48 -0.03 0.00 -0.02 0.00 0.00 35.03 33.72 2x4u n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 2x4u s ASP 76 N -3.25 7.08 -0.05 4.39 1.01 -1.16 -5.04 116.67 119.65 2x4u s ASP 76 Ca 0.05 2.23 0.01 0.00 0.71 0.00 0.00 52.55 55.55 2x4u s ASP 76 Cb 0.15 -2.61 -0.03 0.00 1.01 0.00 0.00 42.92 41.44 2x4u s ASP 76 CO 0.85 -0.38 -0.05 -1.61 0.21 0.00 0.00 175.17 174.19 2x4u s GLU 77 N -0.18 2.74 0.12 8.23 2.02 -1.26 -4.82 118.70 125.55 2x4u s GLU 77 Ca 0.53 -0.57 0.05 0.00 0.02 0.00 0.00 54.97 55.00 2x4u s GLU 77 Cb -0.33 -2.61 -0.04 0.00 0.10 0.00 0.00 34.13 31.26 2x4u s GLU 77 CO 0.36 0.65 -0.13 0.71 0.02 0.00 0.00 175.26 176.87 2x4u s TYR 78 N -0.89 1.33 0.15 1.61 2.02 -1.26 -0.08 117.35 120.23 2x4u s TYR 78 Ca 0.14 -0.58 -0.20 0.00 -0.37 0.00 0.00 57.07 56.06 2x4u s TYR 78 Cb -0.11 -0.70 0.06 0.00 -0.40 0.00 0.00 41.96 40.81 2x4u s TYR 78 CO 0.04 0.11 0.52 0.00 -1.57 0.00 0.00 175.55 174.66 2x4u s ALA 79 N -2.21 -1.35 -0.09 3.71 0.00 -0.57 -0.57 121.76 120.68 2x4u s ALA 79 Ca 0.08 0.29 0.04 0.00 0.00 0.00 0.00 51.96 52.37 2x4u s ALA 79 Cb -0.04 0.81 -0.01 0.00 0.00 0.00 0.00 23.12 23.88 2x4u s ALA 79 CO 0.02 -0.72 -0.21 0.00 0.00 0.00 0.00 175.76 174.85 2x4u s ARG 81 N 0.10 3.72 -0.08 0.00 3.52 0.99 -0.06 118.95 127.15 2x4u s ARG 81 Ca -0.10 -0.47 0.03 0.00 -0.13 0.00 0.00 55.73 55.06 2x4u s ARG 81 Cb -0.16 -3.11 0.01 0.00 -1.56 0.00 0.00 34.95 30.13 2x4u s ARG 81 CO 0.06 0.10 -0.17 0.08 -0.81 0.00 0.00 175.30 174.57 2x4u s VAL 82 N 0.78 1.48 -0.08 7.11 1.01 0.74 -0.89 120.40 130.55 2x4u s VAL 82 Ca 0.01 -0.68 0.05 0.00 0.00 0.00 0.00 61.98 61.36 2x4u s VAL 82 Cb -0.14 -1.32 -0.01 0.00 0.00 0.00 0.00 36.38 34.92 2x4u s VAL 82 CO 0.02 0.43 -0.23 0.21 0.00 0.00 0.00 175.10 175.53 2x4u s ASN 83 N 0.55 3.20 0.00 3.32 2.47 0.26 -0.60 114.94 124.13 2x4u s ASN 83 Ca -0.16 -0.50 -0.19 0.00 0.42 0.00 0.00 52.86 52.42 2x4u s ASN 83 Cb -0.17 -1.15 0.04 0.00 -1.45 0.00 0.00 41.25 38.52 2x4u s ASN 83 CO 0.06 0.21 0.42 -2.28 -3.72 0.00 0.00 177.10 171.78 2x4u s HIS 84 N 0.08 -0.30 0.50 0.43 5.65 -1.26 -0.96 115.29 119.43 2x4u s HIS 84 Ca -0.10 0.41 0.27 0.00 0.25 0.00 0.00 55.06 55.88 2x4u s HIS 84 Cb -0.16 0.20 1.36 0.00 -1.18 0.00 0.00 32.58 32.80 2x4u s HIS 84 CO 0.06 -0.50 1.90 -0.24 -0.65 0.00 0.00 174.74 175.31 2x4u h VAL 85 N 3.38 0.61 0.00 0.89 3.04 -1.94 0.23 116.25 122.46 2x4u h VAL 85 Ca -0.30 -0.04 0.00 0.00 -1.01 0.00 0.00 66.70 65.35 2x4u h VAL 85 Cb 1.18 0.49 0.00 0.00 -2.01 0.00 0.00 31.29 30.95 2x4u h VAL 85 CO 0.41 0.02 0.00 0.35 -1.01 0.00 0.00 177.57 177.34 2x4u n THR 86 N -4.35 0.28 -3.63 3.17 -2.24 -1.26 -4.68 114.28 101.56 2x4u n THR 86 Ca 0.17 0.07 -0.37 0.00 -2.27 0.00 0.00 64.05 61.65 2x4u n THR 86 Cb 0.83 -0.66 -0.11 0.00 -2.10 0.00 0.00 70.33 68.30 2x4u n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 2x4u s LEU 87 N -2.77 3.96 0.34 3.22 1.43 0.80 -4.97 118.68 120.70 2x4u s LEU 87 Ca 0.18 -0.01 0.02 0.00 -1.03 0.00 0.00 54.13 53.30 2x4u s LEU 87 Cb 0.16 -2.09 0.60 0.00 0.03 0.00 0.00 46.19 44.89 2x4u s LEU 87 CO 0.40 -0.02 1.94 0.77 0.23 0.00 0.00 176.35 179.68 2x4u h SER 88 N 8.15 0.65 -4.63 2.29 4.64 -1.84 -3.43 113.55 119.38 2x4u h SER 88 Ca -0.36 -0.06 -0.29 0.00 -0.47 0.00 0.00 61.79 60.61 2x4u h SER 88 Cb 1.18 -0.17 -0.19 0.00 -0.31 0.00 0.00 62.40 62.91 2x4u h SER 88 CO 0.58 0.56 -0.73 -1.10 -0.87 0.00 0.00 176.83 175.27 2x4u s GLN 89 N -5.41 0.68 0.38 4.77 -1.52 -1.26 -5.13 119.66 112.16 2x4u s GLN 89 Ca -0.09 -0.97 -0.27 0.00 -1.95 0.00 0.00 55.36 52.08 2x4u s GLN 89 Cb 0.17 -0.37 -0.11 0.00 -0.22 0.00 0.00 33.01 32.47 2x4u s GLN 89 CO 0.77 0.06 1.26 -2.30 -0.25 0.00 0.00 175.29 174.83 2x4u n PRO 90 N 0.97 2.00 -3.87 2.91 -0.02 -1.26 -4.94 135.00 130.79 2x4u n PRO 90 Ca -0.19 0.70 -0.36 0.00 -2.02 0.00 0.00 63.50 61.63 2x4u n PRO 90 Cb 0.56 -2.33 -0.12 0.00 -0.02 0.00 0.00 33.50 31.60 2x4u n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 2x4u s LYS 91 N -2.01 3.78 -0.28 -0.52 2.20 0.23 -4.93 119.74 118.21 2x4u s LYS 91 Ca 0.58 -0.42 -0.08 0.00 -0.36 0.00 0.00 55.97 55.69 2x4u s LYS 91 Cb -0.54 -3.29 -0.01 0.00 -1.51 0.00 0.00 37.83 32.47 2x4u s LYS 91 CO 0.60 -0.02 0.09 0.42 -0.36 0.00 0.00 175.35 176.09 2x4u s ILE 92 N 1.16 4.24 -0.23 5.43 1.01 -1.26 -0.19 121.20 131.35 2x4u s ILE 92 Ca 0.05 -0.41 -0.05 0.00 0.00 0.00 0.00 60.65 60.23 2x4u s ILE 92 Cb -0.14 -3.09 -0.01 0.00 0.01 0.00 0.00 42.46 39.22 2x4u s ILE 92 CO 0.03 0.19 0.00 -0.69 0.00 0.00 0.00 174.94 174.48 2x4u s VAL 93 N 1.57 3.71 0.40 2.92 1.01 0.92 -4.93 120.40 126.00 2x4u s VAL 93 Ca 0.05 -0.40 -0.24 0.00 0.00 0.00 0.00 61.98 61.38 2x4u s VAL 93 Cb -0.16 -2.72 -0.09 0.00 0.00 0.00 0.00 36.38 33.41 2x4u s VAL 93 CO 0.04 0.37 1.03 -0.54 0.00 0.00 0.00 175.10 176.00 2x4u s LYS 94 N 1.52 4.20 -0.16 2.72 1.02 -1.26 -0.29 119.74 127.49 2x4u s LYS 94 Ca 0.06 1.45 -0.29 0.00 0.02 0.00 0.00 55.97 57.20 2x4u s LYS 94 Cb -0.15 -2.52 -0.00 0.00 -0.52 0.00 0.00 37.83 34.64 2x4u s LYS 94 CO -0.01 -0.10 1.06 -0.46 -0.92 0.00 0.00 175.35 174.93 2x4u s TRP 95 N -1.71 3.35 -0.46 3.18 -0.00 0.26 -4.90 118.94 118.66 2x4u s TRP 95 Ca 0.58 1.45 -0.12 0.00 -0.00 0.00 0.00 56.10 58.01 2x4u s TRP 95 Cb -0.20 -3.28 0.09 0.00 -0.00 0.00 0.00 33.47 30.09 2x4u s TRP 95 CO 0.25 -0.57 0.34 0.34 -0.00 0.00 0.00 176.95 177.32 2x4u s ASP 96 N 1.26 5.85 0.19 5.86 -1.08 -1.26 -4.73 116.67 122.75 2x4u s ASP 96 Ca 0.48 -1.60 0.26 0.00 -0.52 0.00 0.00 52.55 51.16 2x4u s ASP 96 Cb -0.18 -2.07 0.82 0.00 -1.46 0.00 0.00 42.92 40.04 2x4u s ASP 96 CO 0.13 -0.65 1.77 -2.11 0.52 0.00 0.00 175.17 174.83 2x4u n ARG 97 N 5.03 0.25 -3.26 4.34 1.85 -1.26 -4.19 116.66 119.41 2x4u n ARG 97 Ca -0.11 0.20 -0.36 0.00 -1.00 0.00 0.00 57.85 56.58 2x4u n ARG 97 Cb 0.42 -1.78 -0.03 0.00 -1.05 0.00 0.00 32.46 30.02 2x4u n ARG 97 CO 0.00 0.00 0.00 -3.47 -0.01 0.00 0.00 177.63 174.15 2x4u n ASP 98 N -2.21 5.13 0.00 2.89 -0.08 -1.26 -4.72 116.55 116.30 2x4u n ASP 98 Ca 0.06 -3.37 0.00 0.00 -1.51 0.00 0.00 54.79 49.97 2x4u n ASP 98 Cb 0.42 -1.03 0.00 0.00 2.34 0.00 0.00 41.12 42.85 2x4u n ASP 98 CO 0.00 0.00 0.00 0.23 0.12 0.00 0.00 177.20 177.55