#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2bck s ILE 1 N 0.00 4.94 -0.01 1.12 -1.16 -1.26 -5.07 121.20 119.76 2bck s ILE 1 Ca 0.00 1.22 0.01 0.00 -0.51 0.00 0.00 60.65 61.37 2bck s ILE 1 Cb 0.00 -3.92 0.00 0.00 0.61 0.00 0.00 42.46 39.15 2bck s ILE 1 CO 0.00 0.41 -0.04 -1.10 -2.81 0.00 0.00 174.94 171.40 2bck s GLN 2 N -0.13 0.37 -0.08 3.50 -0.21 -1.26 -4.68 119.66 117.17 2bck s GLN 2 Ca 0.31 -0.13 0.02 0.00 0.02 0.00 0.00 55.36 55.58 2bck s GLN 2 Cb -0.18 -0.38 0.02 0.00 1.00 0.00 0.00 33.01 33.46 2bck s GLN 2 CO 0.17 0.06 -0.11 1.03 -2.12 0.00 0.00 175.29 174.31 2bck s ARG 3 N 0.08 1.65 0.58 2.91 0.52 -0.35 -4.95 118.95 119.39 2bck s ARG 3 Ca -0.00 -0.37 -0.17 0.00 -0.52 0.00 0.00 55.73 54.66 2bck s ARG 3 Cb -0.04 -1.44 -0.04 0.00 0.52 0.00 0.00 34.95 33.95 2bck s ARG 3 CO -0.00 -0.04 1.07 0.95 0.02 0.00 0.00 175.30 177.30 2bck s THR 4 N 0.90 3.61 0.68 0.02 -4.23 -1.26 -2.01 115.64 113.34 2bck s THR 4 Ca -0.10 0.82 -0.13 0.00 -1.18 0.00 0.00 61.69 61.11 2bck s THR 4 Cb -0.15 -3.32 0.01 0.00 1.34 0.00 0.00 72.50 70.37 2bck s THR 4 CO 0.01 -0.39 1.07 -2.16 -0.54 0.00 0.00 174.62 172.61 2bck s PRO 5 N -3.85 2.86 -0.13 3.99 0.04 -1.26 -4.39 135.00 132.25 2bck s PRO 5 Ca 0.66 1.14 -0.03 0.00 0.04 0.00 0.00 61.00 62.81 2bck s PRO 5 Cb -0.18 -1.97 -0.03 0.00 0.04 0.00 0.00 34.50 32.36 2bck s PRO 5 CO 0.34 -1.17 -0.05 0.15 0.04 0.00 0.00 177.00 176.31 2bck s LYS 6 N -4.60 3.45 -0.07 4.56 1.02 -0.33 -4.92 119.74 118.86 2bck s LYS 6 Ca 0.62 -0.53 0.05 0.00 0.02 0.00 0.00 55.97 56.13 2bck s LYS 6 Cb -0.16 -2.83 -0.01 0.00 -0.52 0.00 0.00 37.83 34.30 2bck s LYS 6 CO 0.48 0.35 -0.23 0.42 -0.92 0.00 0.00 175.35 175.45 2bck s ILE 7 N 0.07 2.25 -0.11 2.17 1.01 -1.26 -1.40 121.20 123.93 2bck s ILE 7 Ca -0.01 -0.99 -0.01 0.00 0.00 0.00 0.00 60.65 59.64 2bck s ILE 7 Cb -0.14 -1.84 0.03 0.00 0.01 0.00 0.00 42.46 40.53 2bck s ILE 7 CO 0.03 0.57 -0.02 -1.10 0.00 0.00 0.00 174.94 174.42 2bck s GLN 8 N -0.15 0.96 -0.22 2.79 -0.21 -0.01 -4.98 119.66 117.84 2bck s GLN 8 Ca -0.04 -0.15 -0.04 0.00 0.02 0.00 0.00 55.36 55.16 2bck s GLN 8 Cb -0.14 -1.45 -0.01 0.00 1.00 0.00 0.00 33.01 32.42 2bck s GLN 8 CO 0.04 -0.36 -0.05 0.54 -2.12 0.00 0.00 175.29 173.33 2bck s VAL 9 N 1.84 3.30 0.20 1.09 0.11 -1.26 -0.48 120.40 125.20 2bck s VAL 9 Ca 0.03 -0.52 -0.18 0.00 -2.93 0.00 0.00 61.98 58.39 2bck s VAL 9 Cb -0.13 -2.50 0.03 0.00 -1.53 0.00 0.00 36.38 32.24 2bck s VAL 9 CO -0.07 0.43 0.54 -0.72 -3.33 0.00 0.00 175.10 171.94 2bck s TYR 10 N 1.47 -0.11 0.16 1.54 -0.85 -0.73 -4.53 117.35 114.30 2bck s TYR 10 Ca 0.06 -0.23 -0.12 0.00 -0.52 0.00 0.00 57.07 56.26 2bck s TYR 10 Cb -0.14 0.41 -0.07 0.00 0.38 0.00 0.00 41.96 42.54 2bck s TYR 10 CO -0.04 -0.94 0.52 -1.54 -1.52 0.00 0.00 175.55 172.03 2bck s SER 11 N -2.88 6.73 0.08 -0.18 1.04 -1.26 -0.39 113.70 116.84 2bck s SER 11 Ca 0.10 0.97 -0.29 0.00 0.48 0.00 0.00 55.95 57.21 2bck s SER 11 Cb -0.01 -2.25 -0.15 0.00 0.10 0.00 0.00 66.02 63.71 2bck s SER 11 CO -0.02 0.06 1.66 -0.09 0.98 0.00 0.00 173.24 175.83 2bck h ARG 12 N 3.27 -0.55 -6.30 4.02 2.43 -1.06 -3.43 114.38 112.75 2bck h ARG 12 Ca -0.48 0.04 -0.59 0.00 -0.81 0.00 0.00 59.98 58.14 2bck h ARG 12 Cb 1.19 0.13 -0.10 0.00 -0.42 0.00 0.00 29.97 30.76 2bck h ARG 12 CO 0.67 -0.37 -0.64 -1.01 -1.51 0.00 0.00 179.97 177.11 2bck s HIS 13 N -6.09 2.87 -0.35 2.20 3.76 -1.26 -5.03 115.29 111.39 2bck s HIS 13 Ca -0.16 -0.13 -0.37 0.00 -0.15 0.00 0.00 55.06 54.24 2bck s HIS 13 Cb 0.05 -1.37 -0.13 0.00 1.11 0.00 0.00 32.58 32.23 2bck s HIS 13 CO 0.64 0.53 2.09 -2.30 -0.85 0.00 0.00 174.74 174.84 2bck n PRO 14 N -0.27 0.97 -1.70 8.40 -0.02 -1.26 -4.85 135.00 136.27 2bck n PRO 14 Ca -0.09 0.29 -0.40 0.00 -2.02 0.00 0.00 63.50 61.28 2bck n PRO 14 Cb 0.56 -2.26 0.03 0.00 -0.02 0.00 0.00 33.50 31.81 2bck n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2bck n ALA 15 N 8.53 1.20 -3.66 3.55 0.00 -1.26 -5.03 120.51 123.84 2bck n ALA 15 Ca 0.40 0.18 -0.07 0.00 0.00 0.00 0.00 53.44 53.95 2bck n ALA 15 Cb 0.17 -2.27 -0.08 0.00 0.00 0.00 0.00 19.45 17.27 2bck n ALA 15 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.50 175.67 2bck s GLU 16 N -2.50 0.44 0.24 0.00 -1.05 -1.26 -5.14 118.70 109.43 2bck s GLU 16 Ca 0.66 1.11 -0.30 0.00 -0.15 0.00 0.00 54.97 56.29 2bck s GLU 16 Cb -0.47 0.36 -0.15 0.00 -0.44 0.00 0.00 34.13 33.44 2bck s GLU 16 CO 0.54 -0.21 1.02 0.09 0.95 0.00 0.00 175.26 177.65 2bck n ASN 17 N 5.06 1.09 -0.17 0.83 3.02 -1.26 -2.86 115.26 120.97 2bck n ASN 17 Ca -0.14 1.16 -0.02 0.00 -0.03 0.00 0.00 54.58 55.56 2bck n ASN 17 Cb 0.52 -1.23 -0.00 0.00 -0.61 0.00 0.00 39.78 38.45 2bck n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2bck n GLY 18 N 1.58 0.39 2.87 7.41 0.00 -0.54 -5.00 105.19 111.90 2bck n GLY 18 Ca 0.12 -0.90 -0.14 0.00 0.00 0.00 0.00 46.02 45.09 2bck n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2bck s LYS 19 N -3.22 0.17 0.44 1.61 -0.14 -1.13 -5.05 119.74 112.41 2bck s LYS 19 Ca 0.00 -0.00 -0.25 0.00 -1.36 0.00 0.00 55.97 54.35 2bck s LYS 19 Cb 0.00 -0.24 -0.08 0.00 -1.68 0.00 0.00 37.83 35.83 2bck s LYS 19 CO 0.00 -0.03 1.37 -1.12 -0.76 0.00 0.00 175.35 174.81 2bck s SER 20 N 0.34 6.04 0.00 2.83 0.01 -1.26 -3.93 113.70 117.73 2bck s SER 20 Ca -0.03 2.80 0.00 0.00 1.31 0.00 0.00 55.95 60.03 2bck s SER 20 Cb -0.05 -2.65 0.00 0.00 0.21 0.00 0.00 66.02 63.53 2bck s SER 20 CO -0.01 -1.05 0.00 -3.20 0.41 0.00 0.00 173.24 169.39 2bck n ASN 21 N -0.09 0.00 -4.06 2.44 2.85 0.00 -4.99 115.26 111.41 2bck n ASN 21 Ca 0.05 -0.89 -0.25 0.00 -0.11 0.00 0.00 54.58 53.38 2bck n ASN 21 Cb 0.43 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.28 2bck n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 2bck s PHE 22 N -8.30 1.50 -0.26 1.20 0.08 -1.26 -1.59 117.98 109.35 2bck s PHE 22 Ca 0.00 -0.49 -0.13 0.00 0.12 0.00 0.00 56.93 56.43 2bck s PHE 22 Cb 0.00 -1.06 -0.04 0.00 -0.57 0.00 0.00 43.02 41.35 2bck s PHE 22 CO 0.00 -0.22 0.27 -1.17 -0.10 0.00 0.00 175.22 174.01 2bck s LEU 23 N 0.38 4.07 0.21 -0.37 2.96 0.74 -0.34 118.68 126.32 2bck s LEU 23 Ca -0.09 0.19 0.08 0.00 -0.22 0.00 0.00 54.13 54.09 2bck s LEU 23 Cb -0.13 -2.27 -0.04 0.00 0.50 0.00 0.00 46.19 44.24 2bck s LEU 23 CO 0.03 -0.07 -0.02 0.20 -1.32 0.00 0.00 176.35 175.17 2bck s ASN 24 N 1.46 4.60 -0.17 3.68 0.01 0.47 -2.02 114.94 122.96 2bck s ASN 24 Ca 0.11 -0.53 -0.04 0.00 -0.71 0.00 0.00 52.86 51.70 2bck s ASN 24 Cb -0.15 -0.90 0.08 0.00 0.41 0.00 0.00 41.25 40.69 2bck s ASN 24 CO 0.09 0.05 0.24 0.00 -1.51 0.00 0.00 177.10 175.97 2bck s TYR 26 N 2.37 2.93 -0.08 0.00 5.04 0.37 -1.06 117.35 126.91 2bck s TYR 26 Ca 0.05 -0.96 0.00 0.00 -2.44 0.00 0.00 57.07 53.73 2bck s TYR 26 Cb -0.14 -2.06 -0.03 0.00 0.35 0.00 0.00 41.96 40.08 2bck s TYR 26 CO -0.11 -0.52 -0.07 0.14 -1.34 0.00 0.00 175.55 173.65 2bck s VAL 27 N 1.31 3.71 0.31 3.14 -7.23 -0.89 -0.83 120.40 119.92 2bck s VAL 27 Ca 0.04 -0.47 -0.10 0.00 -1.81 0.00 0.00 61.98 59.63 2bck s VAL 27 Cb -0.14 -2.53 0.01 0.00 0.56 0.00 0.00 36.38 34.28 2bck s VAL 27 CO -0.03 0.59 0.55 -0.94 -0.31 0.00 0.00 175.10 174.96 2bck s SER 28 N -0.71 0.27 -1.65 4.85 1.04 -0.49 -1.58 113.70 115.43 2bck s SER 28 Ca 0.11 -1.15 0.00 0.00 0.48 0.00 0.00 55.95 55.39 2bck s SER 28 Cb -0.11 0.67 0.00 0.00 0.10 0.00 0.00 66.02 66.68 2bck s SER 28 CO 0.02 -1.32 0.00 0.61 0.98 0.00 0.00 173.24 173.53 2bck n GLY 29 N -0.48 -0.11 3.69 7.32 0.00 -0.88 -1.19 105.19 113.55 2bck n GLY 29 Ca -0.02 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.74 2bck n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2bck s PHE 30 N -2.86 2.90 -0.28 1.61 -0.71 -1.09 -4.45 117.98 113.09 2bck s PHE 30 Ca 0.00 -0.12 -0.17 0.00 -1.04 0.00 0.00 56.93 55.60 2bck s PHE 30 Cb 0.00 -1.39 0.10 0.00 -1.21 0.00 0.00 43.02 40.53 2bck s PHE 30 CO 0.00 0.53 0.81 -1.58 -1.34 0.00 0.00 175.22 173.63 2bck s HIS 31 N -1.81 -0.85 1.33 3.49 2.46 -0.85 -0.69 115.29 118.37 2bck s HIS 31 Ca 0.29 1.74 -0.22 0.00 0.47 0.00 0.00 55.06 57.33 2bck s HIS 31 Cb -0.09 0.50 0.34 0.00 -0.13 0.00 0.00 32.58 33.20 2bck s HIS 31 CO 0.20 -0.42 0.82 -2.30 -2.47 0.00 0.00 174.74 170.57 2bck n PRO 32 N 3.85 -4.48 0.10 2.88 -0.02 -1.26 -1.21 135.00 134.86 2bck n PRO 32 Ca -0.19 -1.37 -0.18 0.00 -2.02 0.00 0.00 63.50 59.75 2bck n PRO 32 Cb 0.58 -1.71 -0.14 0.00 -0.02 0.00 0.00 33.50 32.20 2bck n PRO 32 CO 0.00 0.00 0.00 0.66 1.98 0.00 0.00 175.50 178.14 2bck h SER 33 N -3.41 0.50 -3.37 2.55 4.64 -2.00 -3.46 113.55 109.00 2bck h SER 33 Ca -0.36 -0.56 -0.53 0.00 -0.47 0.00 0.00 61.79 59.88 2bck h SER 33 Cb 1.21 -0.16 0.06 0.00 -0.31 0.00 0.00 62.40 63.20 2bck h SER 33 CO 0.22 1.44 0.77 1.51 -0.87 0.00 0.00 176.83 179.90 2bck s ASP 34 N -7.20 6.63 -0.27 4.97 -4.77 -1.26 -4.98 116.67 109.79 2bck s ASP 34 Ca -0.06 2.69 -0.22 0.00 -3.30 0.00 0.00 52.55 51.66 2bck s ASP 34 Cb 0.06 -2.62 0.08 0.00 -1.09 0.00 0.00 42.92 39.35 2bck s ASP 34 CO 0.89 -0.72 0.72 -0.51 0.70 0.00 0.00 175.17 176.25 2bck s ILE 35 N 0.01 0.00 -0.12 2.11 2.07 -1.26 -4.74 121.20 119.27 2bck s ILE 35 Ca 0.60 0.00 -0.16 0.00 -1.41 0.00 0.00 60.65 59.68 2bck s ILE 35 Cb -0.42 -1.00 -0.05 0.00 0.13 0.00 0.00 42.46 41.12 2bck s ILE 35 CO 0.43 0.00 0.38 -1.61 -1.91 0.00 0.00 174.94 172.24 2bck s GLU 36 N 0.76 4.24 -0.03 3.50 2.02 0.44 -4.95 118.70 124.68 2bck s GLU 36 Ca -0.03 0.28 -0.00 0.00 0.02 0.00 0.00 54.97 55.23 2bck s GLU 36 Cb -0.05 -3.40 0.03 0.00 0.10 0.00 0.00 34.13 30.81 2bck s GLU 36 CO -0.06 0.27 0.02 0.08 0.02 0.00 0.00 175.26 175.59 2bck s VAL 37 N 0.32 0.04 -0.01 2.63 1.01 -1.26 -0.23 120.40 122.90 2bck s VAL 37 Ca 0.21 0.19 0.01 0.00 0.00 0.00 0.00 61.98 62.40 2bck s VAL 37 Cb -0.14 -0.18 0.00 0.00 0.00 0.00 0.00 36.38 36.06 2bck s VAL 37 CO 0.08 0.13 -0.04 -1.81 0.00 0.00 0.00 175.10 173.46 2bck s ASP 38 N 1.24 0.57 0.04 3.32 1.01 0.46 -4.96 116.67 118.35 2bck s ASP 38 Ca -0.07 -0.08 -0.14 0.00 0.71 0.00 0.00 52.55 52.97 2bck s ASP 38 Cb -0.13 -0.13 -0.06 0.00 1.01 0.00 0.00 42.92 43.61 2bck s ASP 38 CO -0.03 0.02 0.44 -0.76 0.21 0.00 0.00 175.17 175.06 2bck s LEU 39 N 0.16 4.44 -0.03 1.23 1.43 -1.26 0.21 118.68 124.85 2bck s LEU 39 Ca -0.01 0.98 0.06 0.00 -1.03 0.00 0.00 54.13 54.12 2bck s LEU 39 Cb -0.05 -2.77 -0.01 0.00 0.03 0.00 0.00 46.19 43.39 2bck s LEU 39 CO -0.00 0.27 -0.21 -0.76 0.23 0.00 0.00 176.35 175.87 2bck s LEU 40 N -1.33 2.01 -0.30 1.79 1.43 0.88 -0.67 118.68 122.48 2bck s LEU 40 Ca 0.28 -0.41 -0.02 0.00 -1.03 0.00 0.00 54.13 52.95 2bck s LEU 40 Cb -0.16 -1.13 0.05 0.00 0.03 0.00 0.00 46.19 44.98 2bck s LEU 40 CO 0.15 0.23 0.00 -0.75 0.23 0.00 0.00 176.35 176.22 2bck s LYS 41 N -0.28 2.41 -1.52 1.70 2.20 0.07 -0.75 119.74 123.56 2bck s LYS 41 Ca 0.02 -1.29 -0.06 0.00 -0.36 0.00 0.00 55.97 54.29 2bck s LYS 41 Cb -0.10 -3.18 0.01 0.00 -1.51 0.00 0.00 37.83 33.05 2bck s LYS 41 CO 0.01 -0.63 0.64 0.09 -0.36 0.00 0.00 175.35 175.10 2bck n ASN 42 N 4.61 -5.87 0.00 1.43 3.02 0.56 -2.20 115.26 116.81 2bck n ASN 42 Ca -0.13 -0.32 0.00 0.00 -0.03 0.00 0.00 54.58 54.10 2bck n ASN 42 Cb 0.43 -4.74 0.00 0.00 -0.61 0.00 0.00 39.78 34.86 2bck n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2bck n GLY 43 N -1.52 2.89 3.88 7.41 0.00 -1.26 -5.04 105.19 111.54 2bck n GLY 43 Ca -0.09 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.62 2bck n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2bck s GLU 44 N -0.02 3.77 0.08 1.61 2.02 -0.93 -4.97 118.70 120.26 2bck s GLU 44 Ca 0.00 0.25 -0.31 0.00 0.02 0.00 0.00 54.97 54.93 2bck s GLU 44 Cb 0.00 -2.61 -0.07 0.00 0.10 0.00 0.00 34.13 31.55 2bck s GLU 44 CO 0.00 0.25 1.33 0.50 0.02 0.00 0.00 175.26 177.36 2bck s ARG 45 N -3.11 4.35 -0.13 1.61 3.52 -1.26 -0.75 118.95 123.18 2bck s ARG 45 Ca 0.47 1.97 -0.29 0.00 -0.13 0.00 0.00 55.73 57.75 2bck s ARG 45 Cb -0.11 -3.32 -0.02 0.00 -1.56 0.00 0.00 34.95 29.94 2bck s ARG 45 CO 0.24 -0.40 1.23 0.42 -0.81 0.00 0.00 175.30 175.98 2bck s ILE 46 N 1.26 4.29 0.00 4.11 1.01 0.15 -4.88 121.20 127.13 2bck s ILE 46 Ca 0.63 1.58 0.00 0.00 0.00 0.00 0.00 60.65 62.86 2bck s ILE 46 Cb -0.34 -4.02 0.00 0.00 0.01 0.00 0.00 42.46 38.11 2bck s ILE 46 CO 0.29 -0.09 0.00 -0.62 0.00 0.00 0.00 174.94 174.53 2bck n GLU 47 N 6.08 0.00 -1.43 2.79 1.02 -1.26 -4.60 120.64 123.24 2bck n GLU 47 Ca 0.13 0.00 -0.51 0.00 -0.02 0.00 0.00 57.16 56.76 2bck n GLU 47 Cb 0.45 0.00 -0.08 0.00 -0.02 0.00 0.00 31.44 31.80 2bck n GLU 47 CO 0.00 0.00 0.00 1.17 1.18 0.00 0.00 177.13 179.48 2bck n LYS 48 N 0.00 0.89 -4.22 3.49 3.00 -1.26 -4.93 118.16 115.13 2bck n LYS 48 Ca 0.00 0.23 -0.14 0.00 -0.00 0.00 0.00 58.31 58.40 2bck n LYS 48 Cb 0.00 -2.34 -0.10 0.00 0.00 0.00 0.00 35.03 32.58 2bck n LYS 48 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 2bck s VAL 49 N 7.47 1.03 0.09 3.15 1.01 -1.26 -4.90 120.40 126.99 2bck s VAL 49 Ca 1.12 -1.92 0.04 0.00 0.00 0.00 0.00 61.98 61.22 2bck s VAL 49 Cb -0.92 -1.68 -0.03 0.00 0.00 0.00 0.00 36.38 33.74 2bck s VAL 49 CO 0.50 -0.71 -0.11 -1.61 0.00 0.00 0.00 175.10 173.17 2bck s GLU 50 N -3.48 0.85 0.15 2.72 2.02 -0.61 -5.00 118.70 115.34 2bck s GLU 50 Ca 0.13 -1.11 0.03 0.00 0.02 0.00 0.00 54.97 54.04 2bck s GLU 50 Cb 0.01 -0.63 -0.04 0.00 0.10 0.00 0.00 34.13 33.57 2bck s GLU 50 CO -0.00 0.11 -0.06 -3.38 0.02 0.00 0.00 175.26 171.95 2bck s HIS 51 N -2.10 1.16 0.74 1.61 -3.43 -1.26 -0.60 115.29 111.40 2bck s HIS 51 Ca 0.04 -0.89 -0.11 0.00 -0.80 0.00 0.00 55.06 53.29 2bck s HIS 51 Cb -0.05 -0.64 0.04 0.00 -1.43 0.00 0.00 32.58 30.50 2bck s HIS 51 CO 0.01 -0.08 1.12 -1.54 -2.00 0.00 0.00 174.74 172.25 2bck s SER 52 N -3.14 5.12 0.11 7.38 1.04 -0.27 -4.99 113.70 118.95 2bck s SER 52 Ca 0.18 0.99 -0.31 0.00 0.48 0.00 0.00 55.95 57.29 2bck s SER 52 Cb 0.05 -1.69 -0.07 0.00 0.10 0.00 0.00 66.02 64.41 2bck s SER 52 CO 0.00 -1.53 1.24 -1.81 0.98 0.00 0.00 173.24 172.13 2bck s ASP 53 N -4.44 7.02 0.12 7.02 1.01 -1.26 -4.76 116.67 121.38 2bck s ASP 53 Ca 0.59 2.16 -0.35 0.00 0.71 0.00 0.00 52.55 55.66 2bck s ASP 53 Cb -0.11 -2.59 -0.16 0.00 1.01 0.00 0.00 42.92 41.07 2bck s ASP 53 CO 0.51 -0.48 1.36 -0.11 0.21 0.00 0.00 175.17 176.65 2bck n LEU 54 N 3.48 1.96 0.00 1.23 7.94 -1.26 -4.97 117.00 125.37 2bck n LEU 54 Ca 0.08 1.12 -0.13 0.00 -1.11 0.00 0.00 56.01 55.97 2bck n LEU 54 Cb 0.45 -1.25 -0.04 0.00 0.53 0.00 0.00 43.42 43.11 2bck n LEU 54 CO 0.56 -0.92 0.03 -0.24 -1.11 0.00 0.00 177.39 175.72 2bck n SER 55 N 2.61 -0.80 -3.56 1.96 2.88 -1.24 -5.07 113.62 110.40 2bck n SER 55 Ca 0.17 -2.53 -0.11 0.00 -1.33 0.00 0.00 58.87 55.07 2bck n SER 55 Cb 0.22 1.62 -0.04 0.00 -0.75 0.00 0.00 64.21 65.26 2bck n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 2bck s PHE 56 N -3.23 -0.33 0.87 0.66 -0.12 -1.26 -2.73 117.98 111.84 2bck s PHE 56 Ca 0.26 0.08 -0.10 0.00 -0.05 0.00 0.00 56.93 57.12 2bck s PHE 56 Cb 0.00 0.36 0.17 0.00 -0.63 0.00 0.00 43.02 42.93 2bck s PHE 56 CO 0.18 -0.74 1.20 -1.12 -0.05 0.00 0.00 175.22 174.69 2bck s SER 57 N -2.70 3.59 0.37 1.98 0.01 -0.49 -4.93 113.70 111.53 2bck s SER 57 Ca 0.01 0.02 0.04 0.00 1.31 0.00 0.00 55.95 57.33 2bck s SER 57 Cb 0.01 -0.19 0.70 0.00 0.21 0.00 0.00 66.02 66.75 2bck s SER 57 CO -0.11 -2.40 2.03 0.11 0.41 0.00 0.00 173.24 173.27 2bck h LYS 58 N -1.21 0.75 -0.72 12.44 1.57 -2.03 -1.42 116.57 125.95 2bck h LYS 58 Ca -0.41 -0.05 0.00 0.00 -1.87 0.00 0.00 60.65 58.32 2bck h LYS 58 Cb 1.25 -0.17 0.00 0.00 0.08 0.00 0.00 32.23 33.39 2bck h LYS 58 CO 0.39 0.49 0.00 -0.40 -0.57 0.00 0.00 179.45 179.36 2bck n ASP 59 N -4.45 1.05 0.00 0.86 5.68 -1.26 -4.86 116.55 113.57 2bck n ASP 59 Ca 0.05 -2.05 0.00 0.00 -0.50 0.00 0.00 54.79 52.29 2bck n ASP 59 Cb 0.05 -0.38 0.00 0.00 -1.14 0.00 0.00 41.12 39.65 2bck n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 2bck n TRP 60 N -0.06 0.00 -2.48 2.11 7.02 -0.53 -5.00 117.44 118.50 2bck n TRP 60 Ca 0.02 0.00 -0.36 0.00 -1.02 0.00 0.00 57.50 56.14 2bck n TRP 60 Cb 0.24 -0.28 -0.03 0.00 -2.42 0.00 0.00 31.31 28.82 2bck n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 2bck s SER 61 N -3.43 6.45 0.37 -0.99 1.04 -1.26 -4.70 113.70 111.18 2bck s SER 61 Ca 0.00 2.06 -0.10 0.00 0.48 0.00 0.00 55.95 58.39 2bck s SER 61 Cb 0.00 -2.58 -0.06 0.00 0.10 0.00 0.00 66.02 63.48 2bck s SER 61 CO 0.00 -0.71 0.72 -0.36 0.98 0.00 0.00 173.24 173.87 2bck s PHE 62 N -1.75 3.46 0.06 5.02 0.08 0.13 -1.40 117.98 123.59 2bck s PHE 62 Ca 0.63 0.97 0.00 0.00 0.12 0.00 0.00 56.93 58.65 2bck s PHE 62 Cb -0.21 -2.37 -0.04 0.00 -0.57 0.00 0.00 43.02 39.83 2bck s PHE 62 CO 0.26 -0.02 -0.04 1.52 -0.10 0.00 0.00 175.22 176.83 2bck s TYR 63 N -2.27 0.60 -0.28 0.36 -0.85 -1.11 -2.08 117.35 111.72 2bck s TYR 63 Ca 0.50 -0.91 -0.20 0.00 -0.52 0.00 0.00 57.07 55.93 2bck s TYR 63 Cb -0.10 -0.40 0.13 0.00 0.38 0.00 0.00 41.96 41.96 2bck s TYR 63 CO 0.30 -0.27 0.96 -1.17 -1.52 0.00 0.00 175.55 173.85 2bck s LEU 64 N -2.66 -0.54 -0.20 -3.49 2.96 -0.61 -3.65 118.68 110.49 2bck s LEU 64 Ca 0.04 0.94 -0.05 0.00 -0.22 0.00 0.00 54.13 54.84 2bck s LEU 64 Cb 0.04 1.90 -0.02 0.00 0.50 0.00 0.00 46.19 48.60 2bck s LEU 64 CO -0.07 -0.15 -0.01 -0.22 -1.32 0.00 0.00 176.35 174.58 2bck s LEU 65 N 0.84 3.21 -0.12 -0.68 2.96 -1.26 -2.09 118.68 121.53 2bck s LEU 65 Ca -0.03 -0.23 -0.02 0.00 -0.22 0.00 0.00 54.13 53.63 2bck s LEU 65 Cb -0.04 -1.81 -0.03 0.00 0.50 0.00 0.00 46.19 44.80 2bck s LEU 65 CO -0.11 0.06 -0.03 -0.31 -1.32 0.00 0.00 176.35 174.63 2bck s TYR 66 N 1.05 3.04 0.13 5.38 1.51 -0.22 -1.12 117.35 127.11 2bck s TYR 66 Ca 0.02 -0.10 -0.09 0.00 -1.01 0.00 0.00 57.07 55.90 2bck s TYR 66 Cb -0.14 -1.86 -0.01 0.00 -0.11 0.00 0.00 41.96 39.84 2bck s TYR 66 CO 0.01 0.18 0.23 1.52 -1.11 0.00 0.00 175.55 176.38 2bck s TYR 67 N -0.22 0.29 -0.05 2.71 -0.85 0.23 -0.74 117.35 118.72 2bck s TYR 67 Ca 0.04 -0.69 -0.31 0.00 -0.52 0.00 0.00 57.07 55.60 2bck s TYR 67 Cb -0.13 -0.07 0.07 0.00 0.38 0.00 0.00 41.96 42.21 2bck s TYR 67 CO 0.02 -0.63 0.67 -0.08 -1.52 0.00 0.00 175.55 174.01 2bck s THR 68 N -3.92 0.00 0.48 -3.49 -1.32 -0.86 -1.58 115.64 104.96 2bck s THR 68 Ca 0.12 -0.01 -0.18 0.00 -1.21 0.00 0.00 61.69 60.41 2bck s THR 68 Cb 0.04 -0.99 -0.09 0.00 -1.51 0.00 0.00 72.50 69.95 2bck s THR 68 CO -0.05 -0.01 0.96 -1.83 -2.21 0.00 0.00 174.62 171.49 2bck s GLU 69 N -1.18 4.02 0.18 7.08 -1.05 -1.26 -0.19 118.70 126.30 2bck s GLU 69 Ca -0.11 0.98 -0.23 0.00 -0.15 0.00 0.00 54.97 55.46 2bck s GLU 69 Cb -0.00 -2.16 0.07 0.00 -0.44 0.00 0.00 34.13 31.59 2bck s GLU 69 CO 0.10 -0.19 0.97 -0.59 0.95 0.00 0.00 175.26 176.50 2bck s PHE 70 N -2.48 -0.04 -0.26 4.83 -0.71 -0.62 -4.82 117.98 113.87 2bck s PHE 70 Ca 0.59 -0.33 0.01 0.00 -1.04 0.00 0.00 56.93 56.17 2bck s PHE 70 Cb -0.10 0.68 0.07 0.00 -1.21 0.00 0.00 43.02 42.46 2bck s PHE 70 CO 0.26 -0.92 -0.01 0.99 -1.34 0.00 0.00 175.22 174.20 2bck s THR 71 N -2.83 1.50 0.30 -4.49 2.01 -1.26 -0.82 115.64 110.05 2bck s THR 71 Ca 0.16 -1.39 -0.29 0.00 0.31 0.00 0.00 61.69 60.48 2bck s THR 71 Cb -0.02 -1.88 -0.11 0.00 0.01 0.00 0.00 72.50 70.51 2bck s THR 71 CO 0.04 -0.26 1.46 -2.84 -0.69 0.00 0.00 174.62 172.32 2bck s PRO 72 N 1.37 4.22 0.14 4.92 0.02 -1.25 -4.84 135.00 139.59 2bck s PRO 72 Ca -0.01 2.40 0.06 0.00 0.02 0.00 0.00 61.00 63.46 2bck s PRO 72 Cb -0.19 -3.06 -0.04 0.00 0.02 0.00 0.00 34.50 31.24 2bck s PRO 72 CO -0.09 -0.44 -0.13 0.95 -0.33 0.00 0.00 177.00 176.96 2bck s THR 73 N -0.45 1.31 -0.46 0.99 -4.23 -1.26 -1.47 115.64 110.07 2bck s THR 73 Ca 0.57 -1.89 0.15 0.00 -1.18 0.00 0.00 61.69 59.34 2bck s THR 73 Cb -0.44 -1.69 0.15 0.00 1.34 0.00 0.00 72.50 71.86 2bck s THR 73 CO 0.50 -0.55 1.46 -1.84 -0.54 0.00 0.00 174.62 173.64 2bck n GLU 74 N 0.18 0.10 -0.05 3.99 0.00 -1.26 -3.78 120.64 119.82 2bck n GLU 74 Ca -0.13 0.58 -0.10 0.00 0.00 0.00 0.00 57.16 57.51 2bck n GLU 74 Cb 0.59 -1.81 -0.03 0.00 0.00 0.00 0.00 31.44 30.18 2bck n GLU 74 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.13 177.49 2bck n LYS 75 N -2.01 0.27 -1.65 3.44 2.85 -1.26 -5.04 118.16 114.75 2bck n LYS 75 Ca -0.01 0.11 -0.44 0.00 -1.05 0.00 0.00 58.31 56.93 2bck n LYS 75 Cb 0.03 -0.96 -0.01 0.00 -0.65 0.00 0.00 35.03 33.44 2bck n LYS 75 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 177.40 177.10 2bck n ASP 76 N -3.73 2.12 -4.37 -5.58 8.00 -1.25 -5.00 116.55 106.75 2bck n ASP 76 Ca -0.18 1.19 -0.33 0.00 0.71 0.00 0.00 54.79 56.17 2bck n ASP 76 Cb 0.51 -1.39 -0.14 0.00 -0.02 0.00 0.00 41.12 40.08 2bck n ASP 76 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 2bck s GLU 77 N -1.51 3.39 0.00 -1.24 2.02 -1.26 -4.73 118.70 115.37 2bck s GLU 77 Ca 0.59 -0.68 0.04 0.00 0.02 0.00 0.00 54.97 54.94 2bck s GLU 77 Cb -0.64 -2.65 -0.03 0.00 0.10 0.00 0.00 34.13 30.91 2bck s GLU 77 CO 0.59 0.19 -0.12 0.71 0.02 0.00 0.00 175.26 176.66 2bck s TYR 78 N 0.40 2.75 0.25 1.61 2.02 -1.26 -0.32 117.35 122.80 2bck s TYR 78 Ca -0.10 -0.13 -0.07 0.00 -0.37 0.00 0.00 57.07 56.40 2bck s TYR 78 Cb -0.16 -1.57 -0.01 0.00 -0.40 0.00 0.00 41.96 39.82 2bck s TYR 78 CO 0.05 0.30 0.37 0.00 -1.57 0.00 0.00 175.55 174.70 2bck s ALA 79 N -0.92 0.40 0.00 3.71 0.00 0.07 -0.65 121.76 124.37 2bck s ALA 79 Ca 0.15 -1.26 0.07 0.00 0.00 0.00 0.00 51.96 50.92 2bck s ALA 79 Cb -0.11 1.19 -0.03 0.00 0.00 0.00 0.00 23.12 24.17 2bck s ALA 79 CO 0.05 -0.76 -0.20 0.00 0.00 0.00 0.00 175.76 174.85 2bck s ARG 81 N -1.01 1.80 0.01 0.00 3.52 0.13 -1.42 118.95 121.97 2bck s ARG 81 Ca 0.12 -0.46 0.08 0.00 -0.13 0.00 0.00 55.73 55.34 2bck s ARG 81 Cb -0.10 -1.91 -0.02 0.00 -1.56 0.00 0.00 34.95 31.35 2bck s ARG 81 CO 0.02 -0.31 -0.25 0.08 -0.81 0.00 0.00 175.30 174.03 2bck s VAL 82 N 1.59 2.19 -0.00 7.11 1.01 0.11 -0.40 120.40 132.01 2bck s VAL 82 Ca 0.04 -1.19 0.01 0.00 0.00 0.00 0.00 61.98 60.83 2bck s VAL 82 Cb -0.14 -1.81 0.00 0.00 0.00 0.00 0.00 36.38 34.44 2bck s VAL 82 CO -0.09 0.49 -0.01 0.21 0.00 0.00 0.00 175.10 175.69 2bck s ASN 83 N -0.90 0.22 0.29 3.32 3.04 0.68 -0.53 114.94 121.05 2bck s ASN 83 Ca 0.11 -0.03 -0.09 0.00 0.04 0.00 0.00 52.86 52.89 2bck s ASN 83 Cb -0.10 -0.04 0.00 0.00 -1.54 0.00 0.00 41.25 39.57 2bck s ASN 83 CO 0.01 0.00 0.48 -2.28 -3.04 0.00 0.00 177.10 172.27 2bck s HIS 84 N 0.11 0.63 -0.15 0.43 2.46 -1.26 -0.42 115.29 117.08 2bck s HIS 84 Ca -0.01 -0.96 0.25 0.00 0.47 0.00 0.00 55.06 54.81 2bck s HIS 84 Cb -0.02 0.10 0.68 0.00 -0.13 0.00 0.00 32.58 33.21 2bck s HIS 84 CO -0.00 -1.07 1.72 -0.39 -2.47 0.00 0.00 174.74 172.53 2bck h VAL 85 N 2.21 0.23 0.00 0.89 -1.51 -1.96 -3.07 116.25 113.04 2bck h VAL 85 Ca -0.28 -1.08 0.00 0.00 -1.23 0.00 0.00 66.70 64.11 2bck h VAL 85 Cb 1.25 1.89 0.00 0.00 -2.13 0.00 0.00 31.29 32.30 2bck h VAL 85 CO 0.38 0.12 0.00 0.35 -1.23 0.00 0.00 177.57 177.19 2bck n THR 86 N -3.17 0.13 -4.05 7.19 -2.24 -1.26 -4.80 114.28 106.08 2bck n THR 86 Ca 0.02 0.03 -0.25 0.00 -2.27 0.00 0.00 64.05 61.59 2bck n THR 86 Cb 0.48 -0.59 -0.04 0.00 -2.10 0.00 0.00 70.33 68.09 2bck n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 2bck s LEU 87 N -2.61 3.98 -0.19 3.22 1.43 -1.16 -4.97 118.68 118.38 2bck s LEU 87 Ca 0.24 -0.07 0.12 0.00 -1.03 0.00 0.00 54.13 53.39 2bck s LEU 87 Cb 0.18 -2.56 -0.23 0.00 0.03 0.00 0.00 46.19 43.62 2bck s LEU 87 CO 0.42 0.02 0.08 -1.20 0.23 0.00 0.00 176.35 175.90 2bck n SER 88 N -0.71 0.74 -4.08 2.29 7.64 -1.26 -4.86 113.62 113.38 2bck n SER 88 Ca -0.08 0.03 -0.17 0.00 1.01 0.00 0.00 58.87 59.66 2bck n SER 88 Cb 0.56 0.40 -0.13 0.00 -1.01 0.00 0.00 64.21 64.03 2bck n SER 88 CO 0.00 0.00 0.00 -1.58 -3.01 0.00 0.00 175.04 170.45 2bck s GLN 89 N -2.51 0.71 0.30 1.43 2.00 -1.26 -5.12 119.66 115.21 2bck s GLN 89 Ca -0.17 -0.65 -0.29 0.00 -2.00 0.00 0.00 55.36 52.25 2bck s GLN 89 Cb 0.07 -0.64 -0.11 0.00 0.80 0.00 0.00 33.01 33.14 2bck s GLN 89 CO 0.77 0.15 1.49 -2.14 -0.50 0.00 0.00 175.29 175.06 2bck s PRO 90 N -1.08 4.18 0.01 1.67 0.02 -1.26 -4.94 135.00 133.60 2bck s PRO 90 Ca -0.02 2.46 -0.18 0.00 0.02 0.00 0.00 61.00 63.28 2bck s PRO 90 Cb -0.07 -3.04 -0.06 0.00 0.02 0.00 0.00 34.50 31.35 2bck s PRO 90 CO 0.01 -0.50 0.51 0.21 -0.33 0.00 0.00 177.00 176.90 2bck s LYS 91 N -0.97 4.16 -0.15 5.54 2.20 0.31 -4.89 119.74 125.94 2bck s LYS 91 Ca 0.58 0.60 0.02 0.00 -0.36 0.00 0.00 55.97 56.81 2bck s LYS 91 Cb -0.45 -3.28 0.01 0.00 -1.51 0.00 0.00 37.83 32.60 2bck s LYS 91 CO 0.51 0.53 -0.21 0.42 -0.36 0.00 0.00 175.35 176.23 2bck s ILE 92 N -0.65 2.02 -0.23 5.43 1.01 -1.26 -0.71 121.20 126.81 2bck s ILE 92 Ca 0.27 -0.94 -0.00 0.00 0.00 0.00 0.00 60.65 59.98 2bck s ILE 92 Cb -0.18 -1.80 0.03 0.00 0.01 0.00 0.00 42.46 40.52 2bck s ILE 92 CO 0.16 0.54 -0.10 -0.69 0.00 0.00 0.00 174.94 174.85 2bck s VAL 93 N 1.00 2.60 0.60 2.92 1.01 -0.51 -4.96 120.40 123.06 2bck s VAL 93 Ca -0.03 -1.07 -0.18 0.00 0.00 0.00 0.00 61.98 60.70 2bck s VAL 93 Cb -0.15 -2.30 -0.03 0.00 0.00 0.00 0.00 36.38 33.91 2bck s VAL 93 CO -0.06 0.25 1.14 -0.54 0.00 0.00 0.00 175.10 175.90 2bck s LYS 94 N 1.29 3.04 -0.35 2.72 1.02 -1.26 -1.01 119.74 125.18 2bck s LYS 94 Ca 0.00 1.60 -0.22 0.00 0.02 0.00 0.00 55.97 57.37 2bck s LYS 94 Cb -0.16 -1.96 0.01 0.00 -0.52 0.00 0.00 37.83 35.19 2bck s LYS 94 CO -0.06 -1.10 0.72 -0.46 -0.92 0.00 0.00 175.35 173.52 2bck s TRP 95 N -1.91 3.14 -0.31 3.18 -0.00 0.17 -4.87 118.94 118.34 2bck s TRP 95 Ca 0.72 0.49 -0.01 0.00 -0.00 0.00 0.00 56.10 57.31 2bck s TRP 95 Cb -0.25 -3.26 0.06 0.00 -0.00 0.00 0.00 33.47 30.02 2bck s TRP 95 CO 0.33 -0.67 0.01 0.34 -0.00 0.00 0.00 176.95 176.96 2bck s ASP 96 N 1.79 4.86 0.00 5.86 2.15 -1.26 -4.75 116.67 125.32 2bck s ASP 96 Ca 0.28 -1.41 0.08 0.00 0.43 0.00 0.00 52.55 51.93 2bck s ASP 96 Cb -0.14 -1.70 0.39 0.00 -0.30 0.00 0.00 42.92 41.18 2bck s ASP 96 CO 0.15 -0.28 1.11 -2.11 -0.17 0.00 0.00 175.17 173.87 2bck n ARG 97 N 4.57 0.11 -0.08 4.34 1.85 -1.26 -3.87 116.66 122.33 2bck n ARG 97 Ca -0.11 0.21 -0.08 0.00 -1.00 0.00 0.00 57.85 56.86 2bck n ARG 97 Cb 0.43 -1.50 -0.03 0.00 -1.05 0.00 0.00 32.46 30.31 2bck n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 2bck n ASP 98 N -1.28 1.75 -0.48 2.89 10.43 -1.26 -4.94 116.55 123.66 2bck n ASP 98 Ca 0.04 0.32 0.14 0.00 2.57 0.00 0.00 54.79 57.85 2bck n ASP 98 Cb 0.06 -0.72 0.52 0.00 1.84 0.00 0.00 41.12 42.82 2bck n ASP 98 CO 0.00 0.00 0.00 0.23 -1.07 0.00 0.00 177.20 176.36