#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 2.47 -0.02 2.02 1.01 -1.26 -5.03 121.20 120.39 2x4u s ILE 1 Ca 0.00 0.39 0.00 0.00 0.00 0.00 0.00 60.65 61.04 2x4u s ILE 1 Cb 0.00 -3.25 0.02 0.00 0.01 0.00 0.00 42.46 39.24 2x4u s ILE 1 CO 0.00 0.06 0.01 -1.10 0.00 0.00 0.00 174.94 173.91 2x4u s GLN 2 N -0.35 0.07 -0.05 2.79 -0.21 -1.26 -4.40 119.66 116.25 2x4u s GLN 2 Ca 0.61 0.09 0.03 0.00 0.02 0.00 0.00 55.36 56.11 2x4u s GLN 2 Cb -0.44 -0.24 0.01 0.00 1.00 0.00 0.00 33.01 33.34 2x4u s GLN 2 CO 0.44 -0.09 -0.14 1.03 -2.12 0.00 0.00 175.29 174.41 2x4u s ARG 3 N 0.67 1.65 0.19 2.91 0.52 0.10 -4.92 118.95 120.08 2x4u s ARG 3 Ca -0.06 -0.48 -0.30 0.00 -0.52 0.00 0.00 55.73 54.37 2x4u s ARG 3 Cb -0.09 -1.41 -0.08 0.00 0.52 0.00 0.00 34.95 33.90 2x4u s ARG 3 CO -0.02 0.13 1.12 0.99 0.02 0.00 0.00 175.30 177.54 2x4u s THR 4 N 0.35 3.75 0.17 0.02 2.01 -1.26 -1.78 115.64 118.90 2x4u s THR 4 Ca -0.09 1.52 -0.31 0.00 0.31 0.00 0.00 61.69 63.13 2x4u s THR 4 Cb -0.13 -3.97 -0.09 0.00 0.01 0.00 0.00 72.50 68.32 2x4u s THR 4 CO 0.03 0.27 1.36 -2.16 -0.69 0.00 0.00 174.62 173.43 2x4u s PRO 5 N -0.46 4.34 0.34 4.92 0.04 -1.26 -4.26 135.00 138.66 2x4u s PRO 5 Ca 0.50 2.10 -0.20 0.00 0.04 0.00 0.00 61.00 63.43 2x4u s PRO 5 Cb -0.30 -3.21 -0.10 0.00 0.04 0.00 0.00 34.50 30.93 2x4u s PRO 5 CO 0.36 -0.35 0.86 0.15 0.04 0.00 0.00 177.00 178.05 2x4u s LYS 6 N 0.38 4.25 -0.06 4.56 1.02 0.36 -4.90 119.74 125.36 2x4u s LYS 6 Ca 0.60 1.01 0.01 0.00 0.02 0.00 0.00 55.97 57.61 2x4u s LYS 6 Cb -0.37 -2.50 0.02 0.00 -0.52 0.00 0.00 37.83 34.46 2x4u s LYS 6 CO 0.35 0.16 -0.06 0.42 -0.92 0.00 0.00 175.35 175.30 2x4u s ILE 7 N -1.90 0.70 -0.03 2.17 1.01 -1.26 -1.93 121.20 119.97 2x4u s ILE 7 Ca 0.54 -0.20 0.04 0.00 0.00 0.00 0.00 60.65 61.04 2x4u s ILE 7 Cb -0.13 -0.71 -0.01 0.00 0.01 0.00 0.00 42.46 41.63 2x4u s ILE 7 CO 0.18 0.27 -0.16 -1.10 0.00 0.00 0.00 174.94 174.13 2x4u s GLN 8 N 1.02 1.50 -0.13 2.79 -0.21 -0.42 -4.99 119.66 119.22 2x4u s GLN 8 Ca -0.09 -0.56 0.02 0.00 0.02 0.00 0.00 55.36 54.75 2x4u s GLN 8 Cb -0.14 -1.36 0.01 0.00 1.00 0.00 0.00 33.01 32.52 2x4u s GLN 8 CO -0.00 0.27 -0.20 0.08 -2.12 0.00 0.00 175.29 173.31 2x4u s VAL 9 N -0.10 1.89 0.11 1.09 1.01 -1.26 -0.61 120.40 122.53 2x4u s VAL 9 Ca 0.00 -0.88 -0.26 0.00 0.00 0.00 0.00 61.98 60.85 2x4u s VAL 9 Cb -0.09 -1.68 0.07 0.00 0.00 0.00 0.00 36.38 34.68 2x4u s VAL 9 CO 0.01 0.52 0.85 -0.72 0.00 0.00 0.00 175.10 175.76 2x4u s TYR 10 N 0.86 -0.28 0.11 5.22 -0.85 -0.35 -4.56 117.35 117.50 2x4u s TYR 10 Ca -0.07 0.04 -0.02 0.00 -0.52 0.00 0.00 57.07 56.50 2x4u s TYR 10 Cb -0.15 0.60 -0.05 0.00 0.38 0.00 0.00 41.96 42.74 2x4u s TYR 10 CO -0.02 -0.77 0.30 -1.54 -1.52 0.00 0.00 175.55 172.00 2x4u s SER 11 N -2.74 6.42 0.10 -0.18 1.04 -1.26 0.60 113.70 117.68 2x4u s SER 11 Ca 0.08 0.41 -0.20 0.00 0.48 0.00 0.00 55.95 56.72 2x4u s SER 11 Cb -0.02 -2.02 -0.08 0.00 0.10 0.00 0.00 66.02 64.00 2x4u s SER 11 CO -0.04 0.10 1.69 -0.09 0.98 0.00 0.00 173.24 175.88 2x4u h ARG 12 N 2.86 0.27 -6.28 4.02 2.43 -1.49 -3.43 114.38 112.76 2x4u h ARG 12 Ca -0.46 -0.04 -0.58 0.00 -0.81 0.00 0.00 59.98 58.10 2x4u h ARG 12 Cb 1.17 -0.05 -0.10 0.00 -0.42 0.00 0.00 29.97 30.57 2x4u h ARG 12 CO 0.74 0.28 -0.63 -1.01 -1.51 0.00 0.00 179.97 177.84 2x4u s HIS 13 N -5.80 2.88 0.06 2.20 3.76 -1.26 -5.04 115.29 112.09 2x4u s HIS 13 Ca -0.13 -0.14 -0.38 0.00 -0.15 0.00 0.00 55.06 54.26 2x4u s HIS 13 Cb 0.08 -1.36 -0.18 0.00 1.11 0.00 0.00 32.58 32.23 2x4u s HIS 13 CO 0.70 0.54 1.24 -2.30 -0.85 0.00 0.00 174.74 174.07 2x4u n PRO 14 N -0.43 0.75 -2.09 8.40 -0.02 -1.26 -4.82 135.00 135.53 2x4u n PRO 14 Ca -0.09 0.27 -0.42 0.00 -2.02 0.00 0.00 63.50 61.24 2x4u n PRO 14 Cb 0.56 -1.86 -0.03 0.00 -0.02 0.00 0.00 33.50 32.15 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 0.29 3.63 -0.08 3.55 0.00 -1.26 -5.01 121.76 122.89 2x4u s ALA 15 Ca 0.86 1.08 0.00 0.00 0.00 0.00 0.00 51.96 53.90 2x4u s ALA 15 Cb -1.06 -3.62 0.02 0.00 0.00 0.00 0.00 23.12 18.47 2x4u s ALA 15 CO 0.50 -0.91 -0.05 -1.21 0.00 0.00 0.00 175.76 174.09 2x4u s GLU 16 N 2.13 1.10 0.14 0.00 2.02 -1.26 -5.11 118.70 117.72 2x4u s GLU 16 Ca 0.68 -0.13 -0.34 0.00 0.02 0.00 0.00 54.97 55.20 2x4u s GLU 16 Cb -0.36 -1.19 -0.14 0.00 0.10 0.00 0.00 34.13 32.53 2x4u s GLU 16 CO 0.30 -0.19 1.56 0.09 0.02 0.00 0.00 175.26 177.03 2x4u n ASN 17 N 4.63 2.93 0.00 -0.19 3.02 -1.26 -2.11 115.26 122.29 2x4u n ASN 17 Ca -0.15 1.08 0.00 0.00 -0.03 0.00 0.00 54.58 55.48 2x4u n ASN 17 Cb 0.50 -1.40 0.00 0.00 -0.61 0.00 0.00 39.78 38.28 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 3.35 0.54 3.16 7.41 0.00 -0.44 -5.02 105.19 114.19 2x4u n GLY 18 Ca 0.17 -0.11 -0.29 0.00 0.00 0.00 0.00 46.02 45.79 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 -0.29 2.41 0.57 1.61 1.02 -0.90 -5.03 119.74 119.14 2x4u s LYS 19 Ca 0.00 -0.72 -0.21 0.00 0.02 0.00 0.00 55.97 55.06 2x4u s LYS 19 Cb 0.00 -1.92 -0.04 0.00 -0.52 0.00 0.00 37.83 35.35 2x4u s LYS 19 CO 0.00 0.18 1.35 -1.54 -0.92 0.00 0.00 175.35 174.42 2x4u s SER 20 N 0.29 5.09 0.33 2.83 1.04 -1.26 -4.26 113.70 117.75 2x4u s SER 20 Ca -0.13 2.75 -0.12 0.00 0.48 0.00 0.00 55.95 58.93 2x4u s SER 20 Cb -0.16 -2.63 0.05 0.00 0.10 0.00 0.00 66.02 63.38 2x4u s SER 20 CO 0.06 -1.69 0.65 -3.20 0.98 0.00 0.00 173.24 170.03 2x4u n ASN 21 N -1.25 -1.88 -4.20 7.02 2.85 0.96 -4.98 115.26 113.78 2x4u n ASN 21 Ca 0.12 -2.36 -0.29 0.00 -0.11 0.00 0.00 54.58 51.93 2x4u n ASN 21 Cb 0.46 3.15 -0.16 0.00 1.24 0.00 0.00 39.78 44.46 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 -3.26 2.18 -0.19 1.20 0.08 -1.26 -0.71 117.98 116.02 2x4u s PHE 22 Ca 0.14 -0.69 -0.16 0.00 0.12 0.00 0.00 56.93 56.34 2x4u s PHE 22 Cb -0.04 -1.45 -0.04 0.00 -0.57 0.00 0.00 43.02 40.92 2x4u s PHE 22 CO 0.11 -0.24 0.39 -1.17 -0.10 0.00 0.00 175.22 174.21 2x4u s LEU 23 N 0.03 4.17 -0.09 -0.37 2.96 0.92 -1.09 118.68 125.20 2x4u s LEU 23 Ca -0.07 0.53 0.01 0.00 -0.22 0.00 0.00 54.13 54.38 2x4u s LEU 23 Cb -0.14 -2.51 -0.02 0.00 0.50 0.00 0.00 46.19 44.02 2x4u s LEU 23 CO 0.04 -0.05 -0.10 0.20 -1.32 0.00 0.00 176.35 175.11 2x4u s ASN 24 N 0.96 4.32 -0.25 3.68 0.01 0.20 -1.92 114.94 121.94 2x4u s ASN 24 Ca 0.19 -0.17 0.02 0.00 -0.71 0.00 0.00 52.86 52.19 2x4u s ASN 24 Cb -0.15 -1.26 0.06 0.00 0.41 0.00 0.00 41.25 40.31 2x4u s ASN 24 CO 0.08 0.28 -0.07 0.00 -1.51 0.00 0.00 177.10 175.88 2x4u s TYR 26 N 1.25 3.22 -0.14 0.00 5.04 0.22 -1.13 117.35 125.81 2x4u s TYR 26 Ca -0.06 -0.03 -0.00 0.00 -2.44 0.00 0.00 57.07 54.54 2x4u s TYR 26 Cb -0.19 -2.42 -0.01 0.00 0.35 0.00 0.00 41.96 39.69 2x4u s TYR 26 CO -0.06 -0.25 -0.14 0.14 -1.34 0.00 0.00 175.55 173.90 2x4u s VAL 27 N 1.74 2.94 0.15 3.14 -7.23 -0.41 -1.30 120.40 119.43 2x4u s VAL 27 Ca 0.07 -0.69 -0.02 0.00 -1.81 0.00 0.00 61.98 59.52 2x4u s VAL 27 Cb -0.17 -2.24 -0.04 0.00 0.56 0.00 0.00 36.38 34.50 2x4u s VAL 27 CO 0.11 0.52 0.10 -0.94 -0.31 0.00 0.00 175.10 174.58 2x4u s SER 28 N 0.49 0.24 -0.56 4.85 1.04 -0.81 -0.70 113.70 118.25 2x4u s SER 28 Ca -0.10 -1.20 0.00 0.00 0.48 0.00 0.00 55.95 55.13 2x4u s SER 28 Cb -0.16 0.33 0.00 0.00 0.10 0.00 0.00 66.02 66.30 2x4u s SER 28 CO 0.04 -0.78 0.00 0.61 0.98 0.00 0.00 173.24 174.10 2x4u n GLY 29 N -0.15 0.74 3.95 7.32 0.00 0.31 -0.49 105.19 116.87 2x4u n GLY 29 Ca -0.04 -0.35 -0.24 0.00 0.00 0.00 0.00 46.02 45.39 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 -2.00 3.48 -0.28 1.61 -0.71 -1.13 -4.11 117.98 114.82 2x4u s PHE 30 Ca 0.00 0.24 -0.18 0.00 -1.04 0.00 0.00 56.93 55.95 2x4u s PHE 30 Cb 0.00 -1.79 0.12 0.00 -1.21 0.00 0.00 43.02 40.14 2x4u s PHE 30 CO 0.00 0.29 0.89 -1.58 -1.34 0.00 0.00 175.22 173.48 2x4u s HIS 31 N -2.09 -0.70 0.35 3.49 2.46 -0.73 -0.83 115.29 117.23 2x4u s HIS 31 Ca 0.38 1.45 -0.06 0.00 0.47 0.00 0.00 55.06 57.30 2x4u s HIS 31 Cb -0.10 0.42 0.08 0.00 -0.13 0.00 0.00 32.58 32.86 2x4u s HIS 31 CO 0.32 -0.35 0.43 -0.35 -2.47 0.00 0.00 174.74 172.32 2x4u n PRO 32 N 3.59 -0.75 0.19 2.88 -0.04 -1.26 -0.72 135.00 138.89 2x4u n PRO 32 Ca -0.18 -0.66 0.08 0.00 -0.04 0.00 0.00 63.50 62.70 2x4u n PRO 32 Cb 0.58 -0.48 0.18 0.00 -0.04 0.00 0.00 33.50 33.74 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 -0.83 0.00 -2.18 3.54 4.64 -2.00 -3.44 113.55 113.27 2x4u h SER 33 Ca -0.14 0.00 -0.56 0.00 -0.47 0.00 0.00 61.79 60.62 2x4u h SER 33 Cb 0.40 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 62.51 2x4u h SER 33 CO 0.10 0.23 1.31 -0.67 -0.87 0.00 0.00 176.83 176.93 2x4u n ASP 34 N -3.19 3.79 -3.74 4.97 2.03 -1.26 -4.94 116.55 114.21 2x4u n ASP 34 Ca 0.02 0.67 -0.13 0.00 0.52 0.00 0.00 54.79 55.88 2x4u n ASP 34 Cb 0.59 -1.52 -0.09 0.00 -0.72 0.00 0.00 41.12 39.38 2x4u n ASP 34 CO 0.00 0.00 0.00 -0.51 -1.92 0.00 0.00 177.20 174.77 2x4u s ILE 35 N 5.73 0.03 -0.19 5.18 2.07 -1.26 -4.63 121.20 128.12 2x4u s ILE 35 Ca 0.94 -0.24 -0.01 0.00 -1.41 0.00 0.00 60.65 59.93 2x4u s ILE 35 Cb -0.43 -0.60 0.00 0.00 0.13 0.00 0.00 42.46 41.56 2x4u s ILE 35 CO 0.41 -0.13 -0.12 -1.61 -1.91 0.00 0.00 174.94 171.58 2x4u s GLU 36 N -0.64 3.23 -0.08 3.50 2.02 -0.26 -4.99 118.70 121.47 2x4u s GLU 36 Ca -0.07 -0.71 0.01 0.00 0.02 0.00 0.00 54.97 54.21 2x4u s GLU 36 Cb -0.04 -2.79 0.02 0.00 0.10 0.00 0.00 34.13 31.42 2x4u s GLU 36 CO 0.03 -0.15 -0.10 0.08 0.02 0.00 0.00 175.26 175.14 2x4u s VAL 37 N 1.25 1.07 0.03 2.63 1.01 -1.26 -0.48 120.40 124.65 2x4u s VAL 37 Ca 0.03 -0.39 0.06 0.00 0.00 0.00 0.00 61.98 61.67 2x4u s VAL 37 Cb -0.14 -1.03 -0.02 0.00 0.00 0.00 0.00 36.38 35.19 2x4u s VAL 37 CO -0.05 0.36 -0.17 -1.81 0.00 0.00 0.00 175.10 173.42 2x4u s ASP 38 N 1.10 1.99 -0.14 3.32 1.01 0.13 -4.98 116.67 119.10 2x4u s ASP 38 Ca -0.06 -0.43 -0.06 0.00 0.71 0.00 0.00 52.55 52.70 2x4u s ASP 38 Cb -0.14 -0.17 -0.04 0.00 1.01 0.00 0.00 42.92 43.58 2x4u s ASP 38 CO -0.01 0.12 0.09 -0.76 0.21 0.00 0.00 175.17 174.82 2x4u s LEU 39 N -0.94 4.05 -0.09 1.23 1.43 -1.26 -0.10 118.68 122.99 2x4u s LEU 39 Ca 0.05 0.28 0.04 0.00 -1.03 0.00 0.00 54.13 53.46 2x4u s LEU 39 Cb -0.08 -1.99 -0.01 0.00 0.03 0.00 0.00 46.19 44.15 2x4u s LEU 39 CO 0.01 0.32 -0.21 -0.76 0.23 0.00 0.00 176.35 175.95 2x4u s LEU 40 N -0.52 2.31 -0.27 1.79 1.43 0.54 -0.36 118.68 123.60 2x4u s LEU 40 Ca 0.11 -0.45 -0.06 0.00 -1.03 0.00 0.00 54.13 52.71 2x4u s LEU 40 Cb -0.12 -1.46 0.00 0.00 0.03 0.00 0.00 46.19 44.64 2x4u s LEU 40 CO 0.02 0.21 0.04 -0.75 0.23 0.00 0.00 176.35 176.10 2x4u s LYS 41 N 0.07 3.16 -1.36 1.70 2.20 0.30 -1.47 119.74 124.34 2x4u s LYS 41 Ca -0.09 -0.80 -0.04 0.00 -0.36 0.00 0.00 55.97 54.69 2x4u s LYS 41 Cb -0.15 -3.26 0.00 0.00 -1.51 0.00 0.00 37.83 32.91 2x4u s LYS 41 CO 0.06 -0.37 0.47 0.09 -0.36 0.00 0.00 175.35 175.23 2x4u n ASN 42 N 4.83 -1.05 0.00 1.43 5.03 0.11 -1.70 115.26 123.92 2x4u n ASN 42 Ca -0.15 -1.02 0.00 0.00 0.87 0.00 0.00 54.58 54.28 2x4u n ASN 42 Cb 0.49 -3.07 0.00 0.00 -1.02 0.00 0.00 39.78 36.18 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 -1.95 2.06 3.49 7.41 0.00 -1.26 -5.00 105.19 109.94 2x4u n GLY 43 Ca -0.28 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.42 2x4u n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2x4u s GLU 44 N -0.03 2.44 0.21 1.61 2.12 -0.69 -5.03 118.70 119.33 2x4u s GLU 44 Ca 0.00 -0.75 -0.31 0.00 0.36 0.00 0.00 54.97 54.28 2x4u s GLU 44 Cb 0.00 -2.37 -0.10 0.00 0.26 0.00 0.00 34.13 31.92 2x4u s GLU 44 CO 0.00 0.61 1.54 0.50 -0.54 0.00 0.00 175.26 177.36 2x4u s ARG 45 N -0.95 4.22 0.00 4.30 3.52 -1.26 -0.54 118.95 128.24 2x4u s ARG 45 Ca 0.13 2.38 -0.24 0.00 -0.13 0.00 0.00 55.73 57.87 2x4u s ARG 45 Cb -0.11 -3.12 -0.05 0.00 -1.56 0.00 0.00 34.95 30.12 2x4u s ARG 45 CO 0.02 -0.55 0.73 0.42 -0.81 0.00 0.00 175.30 175.11 2x4u s ILE 46 N 0.61 4.86 -0.03 4.11 1.01 0.51 -4.86 121.20 127.41 2x4u s ILE 46 Ca 0.66 1.53 0.02 0.00 0.00 0.00 0.00 60.65 62.86 2x4u s ILE 46 Cb -0.44 -4.07 -0.25 0.00 0.01 0.00 0.00 42.46 37.71 2x4u s ILE 46 CO 0.37 0.33 0.72 -0.33 0.00 0.00 0.00 174.94 176.04 2x4u h GLU 47 N 6.05 0.15 -3.30 2.79 5.08 -1.94 -3.39 114.58 120.02 2x4u h GLU 47 Ca -0.43 -0.26 -0.74 0.00 -1.00 0.00 0.00 59.36 56.92 2x4u h GLU 47 Cb 1.20 0.10 -0.12 0.00 0.50 0.00 0.00 28.75 30.43 2x4u h GLU 47 CO 0.72 0.92 2.39 1.63 -1.00 0.00 0.00 179.01 183.68 2x4u n LYS 48 N -3.32 3.78 -4.82 2.33 5.02 -1.26 -4.92 118.16 114.97 2x4u n LYS 48 Ca -0.19 -3.30 -0.33 0.00 -2.02 0.00 0.00 58.31 52.48 2x4u n LYS 48 Cb 1.04 -2.89 -0.16 0.00 -0.02 0.00 0.00 35.03 33.00 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 0.46 2.27 0.43 -0.18 1.01 -1.26 -4.59 120.40 118.53 2x4u s VAL 49 Ca 0.46 -0.92 0.07 0.00 0.00 0.00 0.00 61.98 61.59 2x4u s VAL 49 Cb 0.13 -1.91 -0.03 0.00 0.00 0.00 0.00 36.38 34.57 2x4u s VAL 49 CO -0.04 0.54 0.29 -1.61 0.00 0.00 0.00 175.10 174.29 2x4u s GLU 50 N 0.63 2.37 0.07 2.72 2.02 -0.60 -4.94 118.70 120.97 2x4u s GLU 50 Ca -0.11 -1.71 -0.09 0.00 0.02 0.00 0.00 54.97 53.08 2x4u s GLU 50 Cb -0.16 -2.18 0.00 0.00 0.10 0.00 0.00 34.13 31.89 2x4u s GLU 50 CO 0.02 -0.19 0.19 -3.38 0.02 0.00 0.00 175.26 171.93 2x4u s HIS 51 N -2.55 0.11 1.04 1.61 -3.43 -1.26 -0.85 115.29 109.96 2x4u s HIS 51 Ca 0.44 -0.45 -0.14 0.00 -0.80 0.00 0.00 55.06 54.11 2x4u s HIS 51 Cb 0.00 -0.04 0.21 0.00 -1.43 0.00 0.00 32.58 31.32 2x4u s HIS 51 CO 0.25 -0.50 1.11 -1.54 -2.00 0.00 0.00 174.74 172.06 2x4u s SER 52 N -2.54 2.29 -0.05 7.38 1.04 0.35 -4.98 113.70 117.19 2x4u s SER 52 Ca 0.01 0.95 -0.30 0.00 0.48 0.00 0.00 55.95 57.10 2x4u s SER 52 Cb 0.02 -1.47 -0.02 0.00 0.10 0.00 0.00 66.02 64.65 2x4u s SER 52 CO -0.08 -3.31 0.98 -1.81 0.98 0.00 0.00 173.24 170.00 2x4u s ASP 53 N -3.72 7.30 -0.10 7.02 1.01 -1.26 -4.77 116.67 122.14 2x4u s ASP 53 Ca 0.67 1.59 -0.39 0.00 0.71 0.00 0.00 52.55 55.13 2x4u s ASP 53 Cb -0.15 -2.56 -0.17 0.00 1.01 0.00 0.00 42.92 41.06 2x4u s ASP 53 CO 0.56 -0.33 1.51 -0.11 0.21 0.00 0.00 175.17 177.01 2x4u n LEU 54 N 4.35 1.84 -4.32 1.23 7.94 -1.26 -4.95 117.00 121.83 2x4u n LEU 54 Ca 0.07 1.11 -0.20 0.00 -1.11 0.00 0.00 56.01 55.88 2x4u n LEU 54 Cb 0.50 -1.14 -0.08 0.00 0.53 0.00 0.00 43.42 43.23 2x4u n LEU 54 CO 0.52 -0.83 -0.15 -0.55 -1.11 0.00 0.00 177.39 175.28 2x4u s SER 55 N 1.89 1.67 0.14 1.96 0.15 -1.20 -5.05 113.70 113.26 2x4u s SER 55 Ca 0.92 -1.69 -0.09 0.00 0.70 0.00 0.00 55.95 55.79 2x4u s SER 55 Cb -1.05 0.52 -0.00 0.00 -1.71 0.00 0.00 66.02 63.77 2x4u s SER 55 CO 0.57 -1.00 0.26 0.72 1.20 0.00 0.00 173.24 174.99 2x4u s PHE 56 N -3.50 0.29 0.45 3.44 -0.12 -1.26 -1.70 117.98 115.58 2x4u s PHE 56 Ca 0.37 -0.68 0.05 0.00 -0.05 0.00 0.00 56.93 56.63 2x4u s PHE 56 Cb 0.03 -0.05 0.08 0.00 -0.63 0.00 0.00 43.02 42.46 2x4u s PHE 56 CO 0.23 -0.66 0.62 0.43 -0.05 0.00 0.00 175.22 175.79 2x4u n SER 57 N -0.16 1.37 0.24 1.98 7.64 0.50 -4.94 113.62 120.25 2x4u n SER 57 Ca -0.10 -2.03 0.07 0.00 1.01 0.00 0.00 58.87 57.82 2x4u n SER 57 Cb 0.63 -0.35 0.58 0.00 -1.01 0.00 0.00 64.21 64.05 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 -0.17 1.43 3.64 -2.03 0.62 116.57 120.05 2x4u h LYS 58 Ca -0.21 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.17 2x4u h LYS 58 Cb 0.90 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.72 2x4u h LYS 58 CO 0.27 0.14 0.00 -0.40 -2.27 0.00 0.00 179.45 177.19 2x4u n ASP 59 N -4.23 1.04 0.00 4.20 5.75 -1.26 -4.89 116.55 117.16 2x4u n ASP 59 Ca -0.02 -1.89 0.00 0.00 -0.01 0.00 0.00 54.79 52.87 2x4u n ASP 59 Cb 0.21 -0.11 0.00 0.00 -1.03 0.00 0.00 41.12 40.19 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 0.02 0.00 -2.34 2.11 7.02 0.21 -5.01 117.44 119.44 2x4u n TRP 60 Ca 0.09 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.19 2x4u n TRP 60 Cb 0.18 -0.04 -0.02 0.00 -2.42 0.00 0.00 31.31 29.01 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 -3.56 6.54 0.46 -0.99 1.04 -1.26 -4.59 113.70 111.33 2x4u s SER 61 Ca 0.00 2.27 -0.13 0.00 0.48 0.00 0.00 55.95 58.57 2x4u s SER 61 Cb 0.00 -2.61 -0.07 0.00 0.10 0.00 0.00 66.02 63.44 2x4u s SER 61 CO 0.00 -0.66 0.86 -0.36 0.98 0.00 0.00 173.24 174.07 2x4u s PHE 62 N -1.48 3.47 0.01 5.02 0.08 -0.01 -0.37 117.98 124.70 2x4u s PHE 62 Ca 0.58 1.22 0.00 0.00 0.12 0.00 0.00 56.93 58.85 2x4u s PHE 62 Cb -0.29 -2.59 -0.01 0.00 -0.57 0.00 0.00 43.02 39.56 2x4u s PHE 62 CO 0.36 -0.23 -0.02 1.52 -0.10 0.00 0.00 175.22 176.75 2x4u s TYR 63 N -2.50 0.14 -0.04 0.36 -0.85 -0.69 -0.53 117.35 113.24 2x4u s TYR 63 Ca 0.54 -0.26 -0.05 0.00 -0.52 0.00 0.00 57.07 56.79 2x4u s TYR 63 Cb -0.10 -0.10 0.01 0.00 0.38 0.00 0.00 41.96 42.15 2x4u s TYR 63 CO 0.32 -0.09 0.13 -0.51 -1.52 0.00 0.00 175.55 173.88 2x4u s LEU 64 N -0.72 1.53 -0.24 -3.49 1.43 0.12 -3.27 118.68 114.04 2x4u s LEU 64 Ca -0.08 0.19 -0.06 0.00 -1.03 0.00 0.00 54.13 53.15 2x4u s LEU 64 Cb -0.05 0.46 -0.02 0.00 0.03 0.00 0.00 46.19 46.61 2x4u s LEU 64 CO -0.00 -0.09 0.04 -0.22 0.23 0.00 0.00 176.35 176.30 2x4u s LEU 65 N -0.14 3.31 -0.11 1.79 2.96 -1.26 -1.29 118.68 123.94 2x4u s LEU 65 Ca -0.02 -0.24 -0.05 0.00 -0.22 0.00 0.00 54.13 53.60 2x4u s LEU 65 Cb -0.02 -1.87 -0.04 0.00 0.50 0.00 0.00 46.19 44.76 2x4u s LEU 65 CO 0.00 -0.01 0.07 -0.31 -1.32 0.00 0.00 176.35 174.78 2x4u s TYR 66 N 1.48 3.37 0.05 5.38 2.02 -0.29 -0.50 117.35 128.88 2x4u s TYR 66 Ca 0.06 0.34 -0.19 0.00 -0.37 0.00 0.00 57.07 56.91 2x4u s TYR 66 Cb -0.15 -1.88 0.04 0.00 -0.40 0.00 0.00 41.96 39.57 2x4u s TYR 66 CO 0.02 0.57 0.43 1.52 -1.57 0.00 0.00 175.55 176.52 2x4u s TYR 67 N -0.85 -0.29 -0.04 2.71 -0.85 -0.03 -0.36 117.35 117.65 2x4u s TYR 67 Ca 0.13 0.24 -0.18 0.00 -0.52 0.00 0.00 57.07 56.75 2x4u s TYR 67 Cb -0.12 0.24 0.03 0.00 0.38 0.00 0.00 41.96 42.50 2x4u s TYR 67 CO 0.03 -0.59 0.39 -0.08 -1.52 0.00 0.00 175.55 173.77 2x4u s THR 68 N -2.57 0.04 0.21 -3.49 -1.32 -0.81 -1.56 115.64 106.14 2x4u s THR 68 Ca -0.05 -0.33 -0.30 0.00 -1.21 0.00 0.00 61.69 59.80 2x4u s THR 68 Cb -0.01 -0.68 -0.09 0.00 -1.51 0.00 0.00 72.50 70.22 2x4u s THR 68 CO -0.03 -0.18 1.21 -0.70 -2.21 0.00 0.00 174.62 172.70 2x4u s GLU 69 N -1.12 4.49 0.17 7.08 2.12 -1.26 -0.06 118.70 130.11 2x4u s GLU 69 Ca -0.12 1.92 -0.18 0.00 0.36 0.00 0.00 54.97 56.96 2x4u s GLU 69 Cb -0.04 -3.21 0.04 0.00 0.26 0.00 0.00 34.13 31.17 2x4u s GLU 69 CO 0.05 -0.07 0.50 -0.59 -0.54 0.00 0.00 175.26 174.60 2x4u s PHE 70 N -0.29 -0.20 -0.27 5.30 -0.00 0.11 -4.85 117.98 117.79 2x4u s PHE 70 Ca 0.52 -0.12 0.03 0.00 -0.00 0.00 0.00 56.93 57.36 2x4u s PHE 70 Cb -0.34 0.37 0.07 0.00 -0.00 0.00 0.00 43.02 43.12 2x4u s PHE 70 CO 0.39 -0.84 -0.08 0.99 -0.00 0.00 0.00 175.22 175.68 2x4u s THR 71 N -3.84 2.08 0.32 -4.49 2.01 -1.26 -0.02 115.64 110.43 2x4u s THR 71 Ca 0.06 -1.66 -0.29 0.00 0.31 0.00 0.00 61.69 60.11 2x4u s THR 71 Cb -0.00 -2.25 -0.11 0.00 0.01 0.00 0.00 72.50 70.15 2x4u s THR 71 CO -0.07 -0.11 1.45 -2.16 -0.69 0.00 0.00 174.62 173.04 2x4u s PRO 72 N 1.12 4.21 0.11 4.92 0.04 -1.26 -4.80 135.00 139.34 2x4u s PRO 72 Ca -0.06 2.42 0.07 0.00 0.04 0.00 0.00 61.00 63.48 2x4u s PRO 72 Cb -0.20 -3.04 -0.04 0.00 0.04 0.00 0.00 34.50 31.27 2x4u s PRO 72 CO -0.06 -0.44 -0.18 0.95 0.04 0.00 0.00 177.00 177.31 2x4u s THR 73 N -0.63 1.58 0.49 1.26 -4.23 -1.26 -1.32 115.64 111.53 2x4u s THR 73 Ca 0.55 -1.60 0.33 0.00 -1.18 0.00 0.00 61.69 59.80 2x4u s THR 73 Cb -0.44 -1.52 0.53 0.00 1.34 0.00 0.00 72.50 72.40 2x4u s THR 73 CO 0.53 -0.18 1.74 -0.08 -0.54 0.00 0.00 174.62 176.09 2x4u h GLU 74 N 3.88 0.11 0.00 3.99 4.81 -1.97 -2.48 114.58 122.92 2x4u h GLU 74 Ca -0.44 -0.01 -0.01 0.00 -0.13 0.00 0.00 59.36 58.78 2x4u h GLU 74 Cb 1.19 -0.02 -0.00 0.00 0.63 0.00 0.00 28.75 30.54 2x4u h GLU 74 CO 0.43 0.07 -1.66 1.63 -0.73 0.00 0.00 179.01 178.75 2x4u n LYS 75 N -4.34 0.47 -2.02 1.92 5.02 -1.26 -4.99 118.16 112.96 2x4u n LYS 75 Ca 0.30 -0.13 -0.41 0.00 -2.02 0.00 0.00 58.31 56.05 2x4u n LYS 75 Cb 1.28 -1.34 -0.02 0.00 -0.02 0.00 0.00 35.03 34.93 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 -3.67 6.66 -0.12 4.39 1.01 -0.94 -5.01 116.67 118.99 2x4u s ASP 76 Ca -0.05 2.68 -0.03 0.00 0.71 0.00 0.00 52.55 55.86 2x4u s ASP 76 Cb 0.09 -2.63 -0.03 0.00 1.01 0.00 0.00 42.92 41.36 2x4u s ASP 76 CO 0.59 -0.69 -0.00 -1.61 0.21 0.00 0.00 175.17 173.67 2x4u s GLU 77 N -0.60 3.38 0.11 8.23 0.41 -1.26 -4.77 118.70 124.20 2x4u s GLU 77 Ca 0.58 -0.43 0.08 0.00 -0.41 0.00 0.00 54.97 54.78 2x4u s GLU 77 Cb -0.42 -2.90 -0.04 0.00 -1.78 0.00 0.00 34.13 28.99 2x4u s GLU 77 CO 0.45 0.48 -0.20 0.71 -0.49 0.00 0.00 175.26 176.21 2x4u s TYR 78 N -0.26 1.73 0.27 1.61 2.02 -1.26 0.07 117.35 121.53 2x4u s TYR 78 Ca 0.06 -0.43 -0.15 0.00 -0.37 0.00 0.00 57.07 56.17 2x4u s TYR 78 Cb -0.12 -0.94 0.01 0.00 -0.40 0.00 0.00 41.96 40.51 2x4u s TYR 78 CO 0.02 0.21 0.57 0.00 -1.57 0.00 0.00 175.55 174.77 2x4u s ALA 79 N -1.33 -0.53 -0.10 3.71 0.00 -0.54 -0.56 121.76 122.41 2x4u s ALA 79 Ca 0.07 -0.72 0.04 0.00 0.00 0.00 0.00 51.96 51.36 2x4u s ALA 79 Cb -0.09 0.99 -0.00 0.00 0.00 0.00 0.00 23.12 24.02 2x4u s ALA 79 CO 0.04 -0.92 -0.24 0.00 0.00 0.00 0.00 175.76 174.65 2x4u s ARG 81 N 0.31 3.58 -0.06 0.00 3.52 0.85 -0.86 118.95 126.30 2x4u s ARG 81 Ca -0.18 -0.54 0.02 0.00 -0.13 0.00 0.00 55.73 54.90 2x4u s ARG 81 Cb -0.18 -3.00 0.01 0.00 -1.56 0.00 0.00 34.95 30.22 2x4u s ARG 81 CO 0.08 0.05 -0.11 0.08 -0.81 0.00 0.00 175.30 174.59 2x4u s VAL 82 N 0.87 1.04 -0.01 7.11 1.01 0.12 -0.69 120.40 129.86 2x4u s VAL 82 Ca 0.00 -0.44 0.06 0.00 0.00 0.00 0.00 61.98 61.61 2x4u s VAL 82 Cb -0.14 -0.96 -0.02 0.00 0.00 0.00 0.00 36.38 35.26 2x4u s VAL 82 CO 0.02 0.33 -0.21 0.21 0.00 0.00 0.00 175.10 175.45 2x4u s ASN 83 N 0.62 2.41 0.10 3.32 2.47 0.36 -0.76 114.94 123.48 2x4u s ASN 83 Ca -0.13 -0.39 -0.24 0.00 0.42 0.00 0.00 52.86 52.52 2x4u s ASN 83 Cb -0.15 -0.26 0.06 0.00 -1.45 0.00 0.00 41.25 39.46 2x4u s ASN 83 CO 0.03 0.24 0.58 -2.28 -3.72 0.00 0.00 177.10 171.95 2x4u s HIS 84 N -0.53 -0.51 0.45 0.43 5.65 -1.26 -1.10 115.29 118.42 2x4u s HIS 84 Ca 0.08 0.45 0.14 0.00 0.25 0.00 0.00 55.06 55.97 2x4u s HIS 84 Cb -0.08 0.47 1.06 0.00 -1.18 0.00 0.00 32.58 32.86 2x4u s HIS 84 CO -0.00 -0.76 2.03 -0.24 -0.65 0.00 0.00 174.74 175.11 2x4u h VAL 85 N 2.32 0.95 0.00 0.89 3.04 -1.95 -0.33 116.25 121.18 2x4u h VAL 85 Ca -0.32 -0.12 0.00 0.00 -1.01 0.00 0.00 66.70 65.25 2x4u h VAL 85 Cb 1.26 0.58 0.00 0.00 -2.01 0.00 0.00 31.29 31.12 2x4u h VAL 85 CO 0.39 0.06 0.00 0.35 -1.01 0.00 0.00 177.57 177.37 2x4u n THR 86 N -4.47 0.30 -3.80 3.17 -2.24 -1.26 -4.65 114.28 101.32 2x4u n THR 86 Ca 0.06 0.08 -0.36 0.00 -2.27 0.00 0.00 64.05 61.56 2x4u n THR 86 Cb 0.28 -0.68 -0.11 0.00 -2.10 0.00 0.00 70.33 67.71 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 -2.70 3.76 0.51 3.22 1.43 -0.13 -4.96 118.68 119.81 2x4u s LEU 87 Ca 0.19 -0.03 0.30 0.00 -1.03 0.00 0.00 54.13 53.56 2x4u s LEU 87 Cb 0.16 -2.00 1.15 0.00 0.03 0.00 0.00 46.19 45.53 2x4u s LEU 87 CO 0.38 0.05 1.91 0.77 0.23 0.00 0.00 176.35 179.68 2x4u h SER 88 N 7.65 0.00 -5.01 2.29 4.64 -1.83 -3.44 113.55 117.85 2x4u h SER 88 Ca -0.37 0.00 -0.09 0.00 -0.47 0.00 0.00 61.79 60.86 2x4u h SER 88 Cb 1.17 0.00 -0.19 0.00 -0.31 0.00 0.00 62.40 63.08 2x4u h SER 88 CO 0.62 0.07 -0.13 0.00 -0.87 0.00 0.00 176.83 176.52 2x4u s GLN 89 N -3.63 0.83 0.21 4.77 -2.07 -1.26 -5.13 119.66 113.39 2x4u s GLN 89 Ca 0.01 -0.18 -0.32 0.00 -1.82 0.00 0.00 55.36 53.06 2x4u s GLN 89 Cb 0.09 0.38 -0.13 0.00 -1.09 0.00 0.00 33.01 32.26 2x4u s GLN 89 CO 0.58 -0.26 1.61 -2.30 -1.32 0.00 0.00 175.29 173.60 2x4u n PRO 90 N 0.92 2.46 -3.22 9.60 -0.02 -1.26 -4.94 135.00 138.54 2x4u n PRO 90 Ca -0.20 0.88 -0.39 0.00 -2.02 0.00 0.00 63.50 61.78 2x4u n PRO 90 Cb 0.58 -2.67 -0.06 0.00 -0.02 0.00 0.00 33.50 31.33 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 0.54 4.35 -0.23 -0.52 2.20 0.06 -4.87 119.74 121.27 2x4u s LYS 91 Ca 0.73 0.63 -0.06 0.00 -0.36 0.00 0.00 55.97 56.91 2x4u s LYS 91 Cb -0.58 -3.41 -0.02 0.00 -1.51 0.00 0.00 37.83 32.31 2x4u s LYS 91 CO 0.40 0.20 0.03 0.42 -0.36 0.00 0.00 175.35 176.03 2x4u s ILE 92 N 0.43 3.98 -0.20 5.43 1.01 -1.26 -0.70 121.20 129.89 2x4u s ILE 92 Ca 0.30 -0.29 -0.04 0.00 0.00 0.00 0.00 60.65 60.63 2x4u s ILE 92 Cb -0.17 -2.84 -0.01 0.00 0.01 0.00 0.00 42.46 39.45 2x4u s ILE 92 CO 0.14 0.38 -0.05 -0.69 0.00 0.00 0.00 174.94 174.72 2x4u s VAL 93 N 1.48 3.45 0.31 2.92 1.01 -0.04 -4.96 120.40 124.57 2x4u s VAL 93 Ca 0.06 -0.48 -0.27 0.00 0.00 0.00 0.00 61.98 61.29 2x4u s VAL 93 Cb -0.15 -2.55 -0.10 0.00 0.00 0.00 0.00 36.38 33.59 2x4u s VAL 93 CO 0.01 0.44 0.95 -0.54 0.00 0.00 0.00 175.10 175.96 2x4u s LYS 94 N 1.21 4.63 -0.29 2.72 1.02 -1.26 -0.46 119.74 127.30 2x4u s LYS 94 Ca 0.03 1.38 -0.29 0.00 0.02 0.00 0.00 55.97 57.11 2x4u s LYS 94 Cb -0.14 -2.90 -0.01 0.00 -0.52 0.00 0.00 37.83 34.25 2x4u s LYS 94 CO -0.01 0.31 1.56 -0.46 -0.92 0.00 0.00 175.35 175.83 2x4u s TRP 95 N -1.52 2.19 -0.80 3.18 -0.00 0.28 -4.88 118.94 117.39 2x4u s TRP 95 Ca 0.48 0.64 -0.20 0.00 -0.00 0.00 0.00 56.10 57.02 2x4u s TRP 95 Cb -0.21 -4.07 0.11 0.00 -0.00 0.00 0.00 33.47 29.30 2x4u s TRP 95 CO 0.26 -2.56 1.03 0.34 -0.00 0.00 0.00 176.95 176.02 2x4u s ASP 96 N 4.33 6.42 0.00 5.86 -1.08 -1.26 -4.76 116.67 126.18 2x4u s ASP 96 Ca 0.69 -1.61 0.00 0.00 -0.52 0.00 0.00 52.55 51.10 2x4u s ASP 96 Cb -0.21 -2.40 0.00 0.00 -1.46 0.00 0.00 42.92 38.86 2x4u s ASP 96 CO 0.30 -1.20 0.70 -2.11 0.52 0.00 0.00 175.17 173.37 2x4u n ARG 97 N 6.94 0.00 0.00 4.34 -4.01 -1.26 -3.87 116.66 118.80 2x4u n ARG 97 Ca 0.11 0.21 0.00 0.00 -1.04 0.00 0.00 57.85 57.12 2x4u n ARG 97 Cb 0.47 -1.51 0.00 0.00 -3.04 0.00 0.00 32.46 28.38 2x4u n ARG 97 CO 0.00 0.00 0.00 -0.25 -3.04 0.00 0.00 177.63 174.34 2x4u n ASP 98 N -1.20 0.00 -0.19 2.89 10.43 -1.26 -4.69 116.55 122.53 2x4u n ASP 98 Ca 0.00 0.00 0.02 0.00 2.57 0.00 0.00 54.79 57.38 2x4u n ASP 98 Cb 0.01 0.00 0.02 0.00 1.84 0.00 0.00 41.12 42.99 2x4u n ASP 98 CO 0.00 0.00 0.00 0.23 -1.07 0.00 0.00 177.20 176.36