#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1leg s GLN 2 N 0.00 2.32 -0.13 0.38 0.74 -1.26 -4.38 119.66 117.33 1leg s GLN 2 Ca 0.00 -1.31 -0.01 0.00 0.05 0.00 0.00 55.36 54.08 1leg s GLN 2 Cb 0.00 -3.03 -0.02 0.00 1.10 0.00 0.00 33.01 31.05 1leg s GLN 2 CO 0.00 -0.60 -0.08 0.15 -0.55 0.00 0.00 175.29 174.22 1leg s LYS 3 N 1.17 3.37 0.06 1.67 1.02 0.21 -4.93 119.74 122.32 1leg s LYS 3 Ca -0.07 -0.58 -0.30 0.00 0.02 0.00 0.00 55.97 55.04 1leg s LYS 3 Cb -0.20 -2.75 -0.05 0.00 -0.52 0.00 0.00 37.83 34.31 1leg s LYS 3 CO -0.03 0.33 1.07 0.99 -0.92 0.00 0.00 175.35 176.79 1leg s THR 4 N 0.09 4.38 0.54 2.17 2.01 -1.26 -2.08 115.64 121.49 1leg s THR 4 Ca -0.03 1.79 -0.21 0.00 0.31 0.00 0.00 61.69 63.55 1leg s THR 4 Cb -0.14 -4.14 -0.05 0.00 0.01 0.00 0.00 72.50 68.18 1leg s THR 4 CO 0.03 0.18 1.24 -2.16 -0.69 0.00 0.00 174.62 173.23 1leg s PRO 5 N 0.67 3.24 -0.14 4.92 0.04 -1.26 -4.63 135.00 137.83 1leg s PRO 5 Ca 0.53 1.93 -0.12 0.00 0.04 0.00 0.00 61.00 63.38 1leg s PRO 5 Cb -0.26 -2.15 -0.05 0.00 0.04 0.00 0.00 34.50 32.08 1leg s PRO 5 CO 0.30 -1.02 0.26 -0.65 0.04 0.00 0.00 177.00 175.93 1leg s GLN 6 N -3.03 4.05 -0.19 4.56 -1.52 0.41 -4.91 119.66 119.03 1leg s GLN 6 Ca 0.72 0.05 0.01 0.00 -1.95 0.00 0.00 55.36 54.20 1leg s GLN 6 Cb -0.33 -3.35 0.03 0.00 -0.22 0.00 0.00 33.01 29.14 1leg s GLN 6 CO 0.38 0.41 -0.18 0.42 -0.25 0.00 0.00 175.29 176.07 1leg s ILE 7 N -0.05 1.98 -0.08 1.08 1.01 -1.26 -1.20 121.20 122.69 1leg s ILE 7 Ca 0.16 -0.98 0.04 0.00 0.00 0.00 0.00 60.65 59.87 1leg s ILE 7 Cb -0.13 -1.85 0.00 0.00 0.01 0.00 0.00 42.46 40.49 1leg s ILE 7 CO 0.04 0.44 -0.20 -1.10 0.00 0.00 0.00 174.94 174.12 1leg s GLN 8 N 1.30 2.45 -0.13 2.79 -0.21 -0.37 -4.98 119.66 120.51 1leg s GLN 8 Ca 0.03 -0.72 0.03 0.00 0.02 0.00 0.00 55.36 54.71 1leg s GLN 8 Cb -0.14 -1.94 0.01 0.00 1.00 0.00 0.00 33.01 31.94 1leg s GLN 8 CO -0.11 0.18 -0.22 0.08 -2.12 0.00 0.00 175.29 173.10 1leg s VAL 9 N 0.31 2.14 0.10 1.09 1.01 -1.26 -0.13 120.40 123.66 1leg s VAL 9 Ca -0.13 -0.96 -0.25 0.00 0.00 0.00 0.00 61.98 60.63 1leg s VAL 9 Cb -0.16 -1.85 0.07 0.00 0.00 0.00 0.00 36.38 34.45 1leg s VAL 9 CO 0.06 0.55 0.64 -0.72 0.00 0.00 0.00 175.10 175.63 1leg s TYR 10 N 0.72 -0.55 0.17 5.22 1.13 -0.47 -4.66 117.35 118.91 1leg s TYR 10 Ca -0.09 0.49 0.03 0.00 -1.41 0.00 0.00 57.07 56.09 1leg s TYR 10 Cb -0.16 0.53 -0.03 0.00 -1.10 0.00 0.00 41.96 41.19 1leg s TYR 10 CO 0.00 -0.77 0.28 -1.54 -2.51 0.00 0.00 175.55 171.01 1leg s SER 11 N -2.38 6.21 0.14 -0.18 1.04 -1.26 0.42 113.70 117.70 1leg s SER 11 Ca -0.01 0.10 -0.15 0.00 0.48 0.00 0.00 55.95 56.36 1leg s SER 11 Cb -0.01 -1.83 0.01 0.00 0.10 0.00 0.00 66.02 64.29 1leg s SER 11 CO -0.08 0.03 1.70 -0.09 0.98 0.00 0.00 173.24 175.78 1leg h ARG 12 N 1.95 0.63 -6.75 4.02 9.65 -1.34 -3.44 114.38 119.10 1leg h ARG 12 Ca -0.49 -0.11 -0.66 0.00 -1.10 0.00 0.00 59.98 57.62 1leg h ARG 12 Cb 1.20 -0.11 -0.21 0.00 -1.39 0.00 0.00 29.97 29.46 1leg h ARG 12 CO 0.66 0.57 -0.86 -1.01 2.80 0.00 0.00 179.97 182.13 1leg s HIS 13 N -5.61 2.23 0.20 2.20 3.76 -1.26 -5.03 115.29 111.78 1leg s HIS 13 Ca -0.13 -0.38 -0.32 0.00 -0.15 0.00 0.00 55.06 54.07 1leg s HIS 13 Cb 0.11 -1.19 -0.15 0.00 1.11 0.00 0.00 32.58 32.45 1leg s HIS 13 CO 0.75 0.34 1.22 -2.30 -0.85 0.00 0.00 174.74 173.91 1leg n PRO 14 N 0.83 1.41 -1.84 8.40 -0.02 -1.26 -4.80 135.00 137.71 1leg n PRO 14 Ca -0.17 0.50 -0.41 0.00 -2.02 0.00 0.00 63.50 61.39 1leg n PRO 14 Cb 0.54 -2.03 -0.02 0.00 -0.02 0.00 0.00 33.50 31.97 1leg n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1leg s PRO 15 N -0.45 4.16 -0.09 0.52 0.04 -1.26 -5.03 135.00 132.88 1leg s PRO 15 Ca 0.71 2.51 -0.02 0.00 0.04 0.00 0.00 61.00 64.24 1leg s PRO 15 Cb -0.79 -3.04 0.04 0.00 0.04 0.00 0.00 34.50 30.75 1leg s PRO 15 CO 0.52 -0.57 0.02 -2.00 0.04 0.00 0.00 177.00 175.02 1leg s GLU 16 N -0.61 0.44 0.08 4.56 2.12 -1.26 -5.11 118.70 118.92 1leg s GLU 16 Ca 0.61 0.06 -0.35 0.00 0.36 0.00 0.00 54.97 55.66 1leg s GLU 16 Cb -0.46 -1.13 -0.14 0.00 0.26 0.00 0.00 34.13 32.65 1leg s GLU 16 CO 0.48 -0.39 1.59 0.09 -0.54 0.00 0.00 175.26 176.48 1leg n ASN 17 N 5.17 2.80 0.00 -1.70 3.02 -1.26 -1.25 115.26 122.04 1leg n ASN 17 Ca -0.07 1.07 0.00 0.00 -0.03 0.00 0.00 54.58 55.56 1leg n ASN 17 Cb 0.49 -1.35 0.00 0.00 -0.61 0.00 0.00 39.78 38.32 1leg n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1leg n GLY 18 N 3.43 0.82 3.44 7.41 0.00 0.11 -5.00 105.19 115.40 1leg n GLY 18 Ca 0.19 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.86 1leg n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1leg s LYS 19 N -0.24 3.60 0.37 1.61 -0.14 -0.38 -4.97 119.74 119.59 1leg s LYS 19 Ca 0.00 -0.53 -0.26 0.00 -1.36 0.00 0.00 55.97 53.82 1leg s LYS 19 Cb 0.00 -3.05 -0.12 0.00 -1.68 0.00 0.00 37.83 32.98 1leg s LYS 19 CO 0.00 0.02 1.00 -2.30 -0.76 0.00 0.00 175.35 173.30 1leg n PRO 20 N 4.21 1.35 -1.37 -1.68 -0.02 -1.26 -4.31 135.00 131.92 1leg n PRO 20 Ca -0.17 0.48 -0.00 0.00 -2.02 0.00 0.00 63.50 61.79 1leg n PRO 20 Cb 0.52 -1.96 -0.00 0.00 -0.02 0.00 0.00 33.50 32.04 1leg n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1leg n ASN 21 N 0.81 -0.01 -3.94 2.55 2.85 0.12 -4.97 115.26 112.68 1leg n ASN 21 Ca 0.09 -1.01 -0.21 0.00 -0.11 0.00 0.00 54.58 53.35 1leg n ASN 21 Cb 0.37 0.02 -0.16 0.00 1.24 0.00 0.00 39.78 41.24 1leg n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1leg s ILE 22 N -2.64 0.69 -0.17 -1.44 1.01 -1.26 -1.76 121.20 115.63 1leg s ILE 22 Ca 0.00 -0.23 -0.08 0.00 0.00 0.00 0.00 60.65 60.34 1leg s ILE 22 Cb -0.00 -0.67 -0.04 0.00 0.01 0.00 0.00 42.46 41.76 1leg s ILE 22 CO 0.00 0.25 0.09 -0.22 0.00 0.00 0.00 174.94 175.06 1leg s LEU 23 N 0.71 4.03 0.05 2.97 2.96 0.43 -0.77 118.68 129.07 1leg s LEU 23 Ca -0.11 0.20 0.09 0.00 -0.22 0.00 0.00 54.13 54.10 1leg s LEU 23 Cb -0.14 -2.01 -0.03 0.00 0.50 0.00 0.00 46.19 44.51 1leg s LEU 23 CO 0.01 0.23 -0.26 0.20 -1.32 0.00 0.00 176.35 175.21 1leg s ASN 24 N 0.04 3.19 -0.25 3.68 0.01 0.17 -1.67 114.94 120.11 1leg s ASN 24 Ca 0.07 -0.60 -0.02 0.00 -0.71 0.00 0.00 52.86 51.60 1leg s ASN 24 Cb -0.12 -0.29 0.08 0.00 0.41 0.00 0.00 41.25 41.33 1leg s ASN 24 CO 0.00 0.25 0.05 0.00 -1.51 0.00 0.00 177.10 175.90 1leg s TYR 26 N 1.73 3.15 -0.21 0.00 5.04 0.82 -0.83 117.35 127.06 1leg s TYR 26 Ca 0.03 -0.22 -0.04 0.00 -2.44 0.00 0.00 57.07 54.40 1leg s TYR 26 Cb -0.17 -2.31 -0.02 0.00 0.35 0.00 0.00 41.96 39.81 1leg s TYR 26 CO -0.16 -0.29 -0.02 0.08 -1.34 0.00 0.00 175.55 173.82 1leg s VAL 27 N 1.67 3.65 0.23 3.14 1.01 -0.42 -1.23 120.40 128.44 1leg s VAL 27 Ca 0.06 -0.41 0.00 0.00 0.00 0.00 0.00 61.98 61.64 1leg s VAL 27 Cb -0.16 -2.65 -0.04 0.00 0.00 0.00 0.00 36.38 33.53 1leg s VAL 27 CO 0.07 0.43 0.13 0.42 0.00 0.00 0.00 175.10 176.14 1leg s THR 28 N 1.22 0.18 -1.50 3.92 -4.23 -0.34 -1.44 115.64 113.44 1leg s THR 28 Ca 0.03 -2.00 -0.13 0.00 -1.18 0.00 0.00 61.69 58.41 1leg s THR 28 Cb -0.14 -2.54 0.07 0.00 1.34 0.00 0.00 72.50 71.23 1leg s THR 28 CO -0.00 0.00 1.01 0.00 -0.54 0.00 0.00 174.62 175.09 1leg n GLN 29 N -0.36 -5.94 -4.34 3.99 6.02 -0.33 -0.44 117.38 115.98 1leg n GLN 29 Ca 0.02 0.64 -0.26 0.00 -0.01 0.00 0.00 57.00 57.39 1leg n GLN 29 Cb 0.66 -5.57 -0.10 0.00 1.02 0.00 0.00 30.24 26.25 1leg n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 177.06 175.46 1leg s PHE 30 N -3.29 2.53 -0.28 1.08 -0.71 -1.09 -4.32 117.98 111.90 1leg s PHE 30 Ca 0.65 -0.27 -0.22 0.00 -1.04 0.00 0.00 56.93 56.05 1leg s PHE 30 Cb -0.32 -1.21 0.10 0.00 -1.21 0.00 0.00 43.02 40.39 1leg s PHE 30 CO 0.80 0.54 0.87 -1.58 -1.34 0.00 0.00 175.22 174.51 1leg s HIS 31 N -1.85 -0.69 1.02 3.49 2.46 -0.88 -0.16 115.29 118.68 1leg s HIS 31 Ca 0.25 1.56 -0.12 0.00 0.47 0.00 0.00 55.06 57.22 1leg s HIS 31 Cb -0.08 0.38 0.20 0.00 -0.13 0.00 0.00 32.58 32.96 1leg s HIS 31 CO 0.14 -0.34 1.08 -1.25 -2.47 0.00 0.00 174.74 171.90 1leg s PRO 32 N 0.72 0.22 0.47 2.88 0.04 -1.26 -0.62 135.00 137.44 1leg s PRO 32 Ca -0.02 0.76 0.12 0.00 0.04 0.00 0.00 61.00 61.90 1leg s PRO 32 Cb -0.05 -1.69 1.07 0.00 0.04 0.00 0.00 34.50 33.87 1leg s PRO 32 CO -0.08 -2.94 2.09 -1.00 0.04 0.00 0.00 177.00 175.11 1leg h PRO 33 N -2.05 0.20 -6.58 0.56 0.13 -1.99 -3.44 132.00 118.83 1leg h PRO 33 Ca -0.55 -0.02 -0.53 0.00 -0.87 0.00 0.00 66.00 64.04 1leg h PRO 33 Cb 1.32 -0.04 0.05 0.00 0.13 0.00 0.00 31.00 32.45 1leg h PRO 33 CO 0.53 0.17 1.06 1.58 -0.23 0.00 0.00 178.00 181.11 1leg n HIS 34 N -4.48 2.68 -3.51 1.56 -0.00 -1.26 -4.95 115.22 105.27 1leg n HIS 34 Ca -0.01 -0.05 -0.13 0.00 0.46 0.00 0.00 57.72 57.99 1leg n HIS 34 Cb 0.11 -2.70 -0.04 0.00 -0.12 0.00 0.00 29.99 27.24 1leg n HIS 34 CO 0.00 0.00 0.00 -1.50 0.46 0.00 0.00 176.34 175.30 1leg s ILE 35 N 1.92 0.00 -0.10 3.57 2.07 -1.26 -4.62 121.20 122.78 1leg s ILE 35 Ca 0.78 0.00 0.03 0.00 -1.41 0.00 0.00 60.65 60.05 1leg s ILE 35 Cb -0.50 -1.00 0.01 0.00 0.13 0.00 0.00 42.46 41.10 1leg s ILE 35 CO 0.35 0.00 -0.19 -0.70 -1.91 0.00 0.00 174.94 172.49 1leg s GLU 36 N -2.10 2.56 -0.08 3.50 2.12 -0.66 -4.99 118.70 119.05 1leg s GLU 36 Ca -0.03 -0.70 0.02 0.00 0.36 0.00 0.00 54.97 54.62 1leg s GLU 36 Cb -0.01 -2.04 0.01 0.00 0.26 0.00 0.00 34.13 32.36 1leg s GLU 36 CO -0.01 0.05 -0.13 0.42 -0.54 0.00 0.00 175.26 175.06 1leg s ILE 37 N 0.67 1.23 0.00 -3.70 1.01 -1.26 -1.32 121.20 117.82 1leg s ILE 37 Ca -0.13 -0.50 0.01 0.00 0.00 0.00 0.00 60.65 60.03 1leg s ILE 37 Cb -0.16 -1.13 -0.00 0.00 0.01 0.00 0.00 42.46 41.17 1leg s ILE 37 CO 0.03 0.38 -0.03 0.00 0.00 0.00 0.00 174.94 175.33 1leg s GLN 38 N 0.88 0.22 -0.13 2.79 -2.07 -0.46 -4.99 119.66 115.89 1leg s GLN 38 Ca -0.10 -0.13 -0.07 0.00 -1.82 0.00 0.00 55.36 53.24 1leg s GLN 38 Cb -0.15 -0.19 -0.04 0.00 -1.09 0.00 0.00 33.01 31.54 1leg s GLN 38 CO 0.01 0.05 0.13 -1.64 -1.32 0.00 0.00 175.29 172.53 1leg s MET 39 N -0.15 3.54 -0.00 9.60 -1.94 -1.26 -0.50 119.30 128.58 1leg s MET 39 Ca 0.00 -0.15 0.06 0.00 -1.71 0.00 0.00 55.69 53.89 1leg s MET 39 Cb -0.02 -3.21 -0.02 0.00 2.01 0.00 0.00 34.83 33.59 1leg s MET 39 CO -0.00 0.71 -0.20 -0.51 -0.01 0.00 0.00 175.02 175.00 1leg s LEU 40 N -0.82 2.06 -0.25 -0.03 1.43 -0.01 -0.42 118.68 120.64 1leg s LEU 40 Ca 0.14 -0.40 -0.01 0.00 -1.03 0.00 0.00 54.13 52.83 1leg s LEU 40 Cb -0.12 -1.03 0.03 0.00 0.03 0.00 0.00 46.19 45.10 1leg s LEU 40 CO 0.03 0.23 -0.07 -0.75 0.23 0.00 0.00 176.35 176.02 1leg s LYS 41 N -0.62 2.79 -1.49 1.70 2.20 -0.05 -1.39 119.74 122.89 1leg s LYS 41 Ca 0.08 -1.00 -0.11 0.00 -0.36 0.00 0.00 55.97 54.57 1leg s LYS 41 Cb -0.08 -2.96 0.07 0.00 -1.51 0.00 0.00 37.83 33.35 1leg s LYS 41 CO -0.00 -0.41 0.95 0.09 -0.36 0.00 0.00 175.35 175.62 1leg n ASN 42 N 4.65 -4.34 0.00 1.43 3.02 0.11 -1.69 115.26 118.44 1leg n ASN 42 Ca -0.16 -0.77 0.00 0.00 -0.03 0.00 0.00 54.58 53.61 1leg n ASN 42 Cb 0.47 -3.97 0.00 0.00 -0.61 0.00 0.00 39.78 35.67 1leg n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1leg n GLY 43 N -1.70 2.35 3.60 7.41 0.00 -1.26 -5.01 105.19 110.57 1leg n GLY 43 Ca -0.01 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.67 1leg n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1leg s LYS 44 N -0.12 3.47 0.17 1.61 2.20 -0.68 -5.02 119.74 121.36 1leg s LYS 44 Ca 0.00 -0.44 -0.33 0.00 -0.36 0.00 0.00 55.97 54.84 1leg s LYS 44 Cb 0.00 -2.93 -0.15 0.00 -1.51 0.00 0.00 37.83 33.24 1leg s LYS 44 CO 0.00 0.43 1.29 1.17 -0.36 0.00 0.00 175.35 177.88 1leg n LYS 45 N 2.98 1.46 -3.04 4.03 3.00 -1.26 -0.87 118.16 124.46 1leg n LYS 45 Ca -0.18 0.52 -0.40 0.00 -0.00 0.00 0.00 58.31 58.25 1leg n LYS 45 Cb 0.53 -2.11 -0.05 0.00 0.00 0.00 0.00 35.03 33.40 1leg n LYS 45 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.40 177.82 1leg s ILE 46 N 0.07 4.97 0.21 3.15 1.01 0.44 -4.80 121.20 126.24 1leg s ILE 46 Ca 0.75 1.34 0.01 0.00 0.00 0.00 0.00 60.65 62.74 1leg s ILE 46 Cb -0.81 -4.01 -0.06 0.00 0.01 0.00 0.00 42.46 37.59 1leg s ILE 46 CO 0.49 0.08 1.51 1.55 0.00 0.00 0.00 174.94 178.57 1leg h PRO 47 N 7.42 0.38 -0.27 2.79 0.13 -1.92 -3.36 132.00 137.16 1leg h PRO 47 Ca -0.31 -0.27 0.06 0.00 -0.87 0.00 0.00 66.00 64.61 1leg h PRO 47 Cb 1.14 0.04 -0.05 0.00 0.13 0.00 0.00 31.00 32.26 1leg h PRO 47 CO 0.79 0.88 -0.09 -0.22 -0.23 0.00 0.00 178.00 179.14 1leg h LYS 48 N 0.28 -0.03 0.00 0.86 3.64 -1.97 -3.47 116.57 115.87 1leg h LYS 48 Ca -0.01 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.37 1leg h LYS 48 Cb 1.16 0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.99 1leg h LYS 48 CO 0.11 -0.02 0.00 0.28 -2.27 0.00 0.00 179.45 177.54 1leg n VAL 49 N -5.26 0.00 -3.73 2.00 0.31 -1.26 -4.97 118.33 105.42 1leg n VAL 49 Ca -0.01 0.00 -0.37 0.00 -0.01 0.00 0.00 64.34 63.96 1leg n VAL 49 Cb 0.18 0.00 -0.07 0.00 -0.91 0.00 0.00 33.84 33.04 1leg n VAL 49 CO 0.00 0.00 0.00 -1.61 -1.32 0.00 0.00 176.83 173.90 1leg s GLU 50 N 0.00 3.81 -0.13 5.55 2.02 -0.43 -4.91 118.70 124.60 1leg s GLU 50 Ca 0.00 -0.02 -0.06 0.00 0.02 0.00 0.00 54.97 54.90 1leg s GLU 50 Cb 0.00 -3.28 -0.04 0.00 0.10 0.00 0.00 34.13 30.91 1leg s GLU 50 CO 0.00 0.58 0.10 -1.64 0.02 0.00 0.00 175.26 174.32 1leg s MET 51 N -0.50 3.50 0.39 1.61 -1.94 -1.26 -1.17 119.30 119.93 1leg s MET 51 Ca 0.15 -0.22 -0.14 0.00 -1.71 0.00 0.00 55.69 53.78 1leg s MET 51 Cb -0.13 -3.14 0.05 0.00 2.01 0.00 0.00 34.83 33.62 1leg s MET 51 CO 0.04 0.65 0.76 -1.54 -0.01 0.00 0.00 175.02 174.93 1leg s SER 52 N -0.69 0.14 -1.50 3.03 1.04 0.37 -5.00 113.70 111.09 1leg s SER 52 Ca 0.13 -1.23 -0.10 0.00 0.48 0.00 0.00 55.95 55.22 1leg s SER 52 Cb -0.12 0.85 0.07 0.00 0.10 0.00 0.00 66.02 66.92 1leg s SER 52 CO 0.03 -1.68 0.80 0.47 0.98 0.00 0.00 173.24 173.83 1leg n ASP 53 N -1.51 -3.05 -4.71 7.02 9.92 -1.26 -0.38 116.55 122.58 1leg n ASP 53 Ca -0.08 -0.87 -0.42 0.00 -0.53 0.00 0.00 54.79 52.89 1leg n ASP 53 Cb 0.60 -3.55 -0.03 0.00 -0.64 0.00 0.00 41.12 37.50 1leg n ASP 53 CO 0.00 0.00 0.00 -0.32 0.13 0.00 0.00 177.20 177.01 1leg s MET 54 N -6.55 4.49 0.36 -1.24 1.75 -1.26 -4.12 119.30 112.72 1leg s MET 54 Ca 0.44 1.65 -0.17 0.00 -1.25 0.00 0.00 55.69 56.37 1leg s MET 54 Cb -0.23 -3.38 0.05 0.00 2.84 0.00 0.00 34.83 34.12 1leg s MET 54 CO 0.86 -0.17 0.80 -1.54 -0.65 0.00 0.00 175.02 174.33 1leg s SER 55 N 0.96 -0.03 0.04 1.11 1.04 -0.43 -4.99 113.70 111.40 1leg s SER 55 Ca 0.56 -1.05 0.02 0.00 0.48 0.00 0.00 55.95 55.96 1leg s SER 55 Cb -0.27 0.81 -0.02 0.00 0.10 0.00 0.00 66.02 66.64 1leg s SER 55 CO 0.29 -1.60 -0.08 0.72 0.98 0.00 0.00 173.24 173.56 1leg s PHE 56 N -2.48 0.66 0.89 5.02 -0.71 -1.26 -1.04 117.98 119.07 1leg s PHE 56 Ca 0.15 -0.48 -0.13 0.00 -1.04 0.00 0.00 56.93 55.44 1leg s PHE 56 Cb -0.05 -0.40 0.20 0.00 -1.21 0.00 0.00 43.02 41.56 1leg s PHE 56 CO 0.10 -0.08 1.21 -1.13 -1.34 0.00 0.00 175.22 173.98 1leg n SER 57 N 1.55 0.31 0.25 1.98 3.41 -0.69 -4.87 113.62 115.56 1leg n SER 57 Ca -0.22 -1.57 0.10 0.00 -0.26 0.00 0.00 58.87 56.92 1leg n SER 57 Cb 0.55 -0.90 0.66 0.00 -0.26 0.00 0.00 64.21 64.25 1leg n SER 57 CO 0.00 0.00 0.00 0.07 -0.16 0.00 0.00 175.04 174.95 1leg h LYS 58 N 0.00 0.00 -0.52 4.33 2.10 -2.02 0.64 116.57 121.10 1leg h LYS 58 Ca -0.39 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.26 1leg h LYS 58 Cb 1.13 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.46 1leg h LYS 58 CO 0.30 0.12 0.00 -0.40 -2.00 0.00 0.00 179.45 177.47 1leg n ASP 59 N -4.01 2.26 0.00 7.07 5.75 -1.26 -4.92 116.55 121.45 1leg n ASP 59 Ca -0.02 -2.16 0.00 0.00 -0.01 0.00 0.00 54.79 52.59 1leg n ASP 59 Cb 0.21 -0.36 0.00 0.00 -1.03 0.00 0.00 41.12 39.93 1leg n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1leg n TRP 60 N 0.37 0.00 -1.74 2.11 7.02 0.22 -5.01 117.44 120.41 1leg n TRP 60 Ca 0.11 0.00 -0.34 0.00 -1.02 0.00 0.00 57.50 56.26 1leg n TRP 60 Cb 0.43 -0.61 0.05 0.00 -2.42 0.00 0.00 31.31 28.76 1leg n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1leg s SER 61 N -2.65 4.92 0.28 -0.99 1.04 -1.26 -4.63 113.70 110.42 1leg s SER 61 Ca 0.00 2.14 -0.13 0.00 0.48 0.00 0.00 55.95 58.45 1leg s SER 61 Cb 0.00 -2.57 -0.08 0.00 0.10 0.00 0.00 66.02 63.47 1leg s SER 61 CO 0.00 -1.76 0.66 -0.36 0.98 0.00 0.00 173.24 172.76 1leg s PHE 62 N -2.13 3.39 0.00 5.02 0.40 0.77 -1.71 117.98 123.74 1leg s PHE 62 Ca 0.70 1.08 0.02 0.00 -0.60 0.00 0.00 56.93 58.13 1leg s PHE 62 Cb -0.24 -2.42 -0.01 0.00 0.51 0.00 0.00 43.02 40.86 1leg s PHE 62 CO 0.40 0.16 -0.06 0.71 0.70 0.00 0.00 175.22 177.13 1leg s TYR 63 N -1.92 0.56 -0.05 0.36 1.51 -0.20 -1.19 117.35 116.42 1leg s TYR 63 Ca 0.51 -0.16 -0.31 0.00 -1.01 0.00 0.00 57.07 56.10 1leg s TYR 63 Cb -0.11 -0.35 0.07 0.00 -0.11 0.00 0.00 41.96 41.46 1leg s TYR 63 CO 0.19 -0.02 0.68 -1.50 -1.11 0.00 0.00 175.55 173.79 1leg s ILE 64 N -0.33 0.00 -0.07 2.71 2.07 -0.52 -1.31 121.20 123.74 1leg s ILE 64 Ca 0.00 0.00 0.03 0.00 -1.41 0.00 0.00 60.65 59.28 1leg s ILE 64 Cb -0.03 -1.00 -0.02 0.00 0.13 0.00 0.00 42.46 41.54 1leg s ILE 64 CO -0.00 0.00 -0.17 -0.22 -1.91 0.00 0.00 174.94 172.64 1leg s LEU 65 N -1.23 2.56 -0.13 8.50 2.96 0.49 -1.31 118.68 130.54 1leg s LEU 65 Ca -0.11 -0.31 0.01 0.00 -0.22 0.00 0.00 54.13 53.50 1leg s LEU 65 Cb -0.00 -1.52 -0.01 0.00 0.50 0.00 0.00 46.19 45.15 1leg s LEU 65 CO 0.09 0.27 -0.15 0.00 -1.32 0.00 0.00 176.35 175.24 1leg s ALA 66 N -0.30 2.54 0.04 5.97 0.00 -0.01 -0.48 121.76 129.52 1leg s ALA 66 Ca 0.02 -0.91 -0.11 0.00 0.00 0.00 0.00 51.96 50.96 1leg s ALA 66 Cb -0.13 -1.15 0.01 0.00 0.00 0.00 0.00 23.12 21.86 1leg s ALA 66 CO 0.03 0.24 0.23 -3.38 0.00 0.00 0.00 175.76 172.87 1leg s HIS 67 N 0.38 -0.00 -0.00 0.00 -3.43 -0.31 -0.32 115.29 111.60 1leg s HIS 67 Ca -0.12 -0.18 -0.20 0.00 -0.80 0.00 0.00 55.06 53.76 1leg s HIS 67 Cb -0.16 0.01 0.04 0.00 -1.43 0.00 0.00 32.58 31.04 1leg s HIS 67 CO 0.06 -0.45 0.44 -0.08 -2.00 0.00 0.00 174.74 172.71 1leg s THR 68 N -2.48 0.04 0.44 -5.38 -1.32 -0.67 -1.31 115.64 104.97 1leg s THR 68 Ca -0.06 -0.35 -0.21 0.00 -1.21 0.00 0.00 61.69 59.86 1leg s THR 68 Cb -0.01 -0.83 -0.10 0.00 -1.51 0.00 0.00 72.50 70.05 1leg s THR 68 CO -0.03 -0.19 1.00 -1.61 -2.21 0.00 0.00 174.62 171.57 1leg s GLU 69 N -1.71 4.08 -0.06 7.08 2.02 -1.26 -0.42 118.70 128.42 1leg s GLU 69 Ca -0.10 1.28 -0.30 0.00 0.02 0.00 0.00 54.97 55.87 1leg s GLU 69 Cb -0.02 -2.24 0.08 0.00 0.10 0.00 0.00 34.13 32.05 1leg s GLU 69 CO 0.03 -0.18 0.75 -0.59 0.02 0.00 0.00 175.26 175.29 1leg s PHE 70 N -1.99 -0.58 -0.38 1.61 -0.71 -0.72 -4.83 117.98 110.38 1leg s PHE 70 Ca 0.63 0.95 0.04 0.00 -1.04 0.00 0.00 56.93 57.51 1leg s PHE 70 Cb -0.14 0.43 0.11 0.00 -1.21 0.00 0.00 43.02 42.20 1leg s PHE 70 CO 0.18 -0.56 0.10 0.99 -1.34 0.00 0.00 175.22 174.59 1leg s THR 71 N -1.35 2.28 0.65 -4.49 2.01 -1.26 0.14 115.64 113.61 1leg s THR 71 Ca -0.08 -2.53 -0.17 0.00 0.31 0.00 0.00 61.69 59.23 1leg s THR 71 Cb -0.00 -2.66 -0.00 0.00 0.01 0.00 0.00 72.50 69.84 1leg s THR 71 CO 0.06 -0.65 1.20 -2.16 -0.69 0.00 0.00 174.62 172.38 1leg s PRO 72 N 0.66 2.63 0.25 4.92 0.04 -1.26 -4.71 135.00 137.53 1leg s PRO 72 Ca 0.12 1.76 0.12 0.00 0.04 0.00 0.00 61.00 63.04 1leg s PRO 72 Cb -0.21 -1.89 -0.05 0.00 0.04 0.00 0.00 34.50 32.39 1leg s PRO 72 CO -0.07 -1.46 -0.22 0.99 0.04 0.00 0.00 177.00 176.29 1leg s THR 73 N -1.82 2.43 0.46 1.26 2.01 -1.26 0.09 115.64 118.81 1leg s THR 73 Ca 0.75 -2.27 0.11 0.00 0.31 0.00 0.00 61.69 60.60 1leg s THR 73 Cb -0.29 -2.23 0.27 0.00 0.01 0.00 0.00 72.50 70.26 1leg s THR 73 CO 0.39 -0.29 2.10 -0.08 -0.69 0.00 0.00 174.62 176.05 1leg h GLU 74 N 2.63 0.28 -0.00 4.92 4.81 -1.96 -2.99 114.58 122.26 1leg h GLU 74 Ca -0.42 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 58.79 1leg h GLU 74 Cb 1.24 -0.06 0.00 0.00 0.63 0.00 0.00 28.75 30.56 1leg h GLU 74 CO 0.55 0.19 -0.56 0.25 -0.73 0.00 0.00 179.01 178.71 1leg n THR 75 N -4.51 0.00 -2.43 0.32 -2.24 -1.26 -4.95 114.28 99.22 1leg n THR 75 Ca 0.00 -0.06 -0.41 0.00 -2.27 0.00 0.00 64.05 61.31 1leg n THR 75 Cb 0.07 0.59 -0.04 0.00 -2.10 0.00 0.00 70.33 68.86 1leg n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1leg s ASP 76 N -2.81 7.17 -0.07 3.42 1.01 -1.13 -5.05 116.67 119.21 1leg s ASP 76 Ca 0.14 2.23 0.04 0.00 0.71 0.00 0.00 52.55 55.67 1leg s ASP 76 Cb 0.18 -2.61 -0.02 0.00 1.01 0.00 0.00 42.92 41.48 1leg s ASP 76 CO 0.68 -0.28 -0.19 0.42 0.21 0.00 0.00 175.17 176.01 1leg s THR 77 N -0.46 2.57 0.20 -1.27 -4.23 -1.26 -4.85 115.64 106.35 1leg s THR 77 Ca 0.49 -0.88 0.11 0.00 -1.18 0.00 0.00 61.69 60.23 1leg s THR 77 Cb -0.32 -1.99 -0.04 0.00 1.34 0.00 0.00 72.50 71.49 1leg s THR 77 CO 0.38 0.57 -0.21 -0.31 -0.54 0.00 0.00 174.62 174.51 1leg s TYR 78 N -0.28 2.36 0.32 3.99 1.51 -1.26 0.08 117.35 124.07 1leg s TYR 78 Ca 0.01 -0.33 -0.15 0.00 -1.01 0.00 0.00 57.07 55.58 1leg s TYR 78 Cb -0.13 -1.15 0.03 0.00 -0.11 0.00 0.00 41.96 40.60 1leg s TYR 78 CO 0.03 0.53 0.67 0.00 -1.11 0.00 0.00 175.55 175.67 1leg s ALA 79 N -1.78 -0.64 -0.04 3.71 0.00 -0.48 -1.65 121.76 120.88 1leg s ALA 79 Ca 0.23 -0.71 0.01 0.00 0.00 0.00 0.00 51.96 51.48 1leg s ALA 79 Cb -0.08 0.86 0.02 0.00 0.00 0.00 0.00 23.12 23.93 1leg s ALA 79 CO 0.11 -0.96 -0.03 0.00 0.00 0.00 0.00 175.76 174.88 1leg s ARG 81 N 0.88 3.22 -0.04 0.00 3.52 0.34 -0.23 118.95 126.65 1leg s ARG 81 Ca -0.11 -0.78 0.06 0.00 -0.13 0.00 0.00 55.73 54.77 1leg s ARG 81 Cb -0.14 -2.49 -0.01 0.00 -1.56 0.00 0.00 34.95 30.75 1leg s ARG 81 CO -0.00 0.17 -0.22 0.08 -0.81 0.00 0.00 175.30 174.51 1leg s VAL 82 N 0.42 1.77 -0.21 7.11 1.01 0.13 -1.36 120.40 129.27 1leg s VAL 82 Ca -0.13 -0.93 -0.01 0.00 0.00 0.00 0.00 61.98 60.91 1leg s VAL 82 Cb -0.17 -1.49 0.02 0.00 0.00 0.00 0.00 36.38 34.74 1leg s VAL 82 CO 0.06 0.50 -0.12 -0.54 0.00 0.00 0.00 175.10 175.00 1leg s LYS 83 N -0.26 2.98 -0.01 2.72 1.02 -0.43 0.53 119.74 126.29 1leg s LYS 83 Ca 0.01 -0.86 -0.03 0.00 0.02 0.00 0.00 55.97 55.11 1leg s LYS 83 Cb -0.11 -2.80 -0.00 0.00 -0.52 0.00 0.00 37.83 34.40 1leg s LYS 83 CO 0.01 -0.28 0.07 -1.58 -0.92 0.00 0.00 175.35 172.65 1leg s HIS 84 N 1.33 0.04 0.48 3.18 2.46 -1.26 -1.66 115.29 119.86 1leg s HIS 84 Ca 0.03 -0.07 0.28 0.00 0.47 0.00 0.00 55.06 55.77 1leg s HIS 84 Cb -0.15 -0.05 1.36 0.00 -0.13 0.00 0.00 32.58 33.61 1leg s HIS 84 CO -0.08 -0.14 1.80 -0.44 -2.47 0.00 0.00 174.74 173.41 1leg h ASP 85 N 5.21 0.19 0.50 9.88 3.32 -1.94 0.18 116.42 133.75 1leg h ASP 85 Ca -0.28 0.03 0.00 0.00 0.02 0.00 0.00 57.03 56.80 1leg h ASP 85 Cb 1.20 0.01 0.00 0.00 0.22 0.00 0.00 39.33 40.76 1leg h ASP 85 CO 0.43 0.04 0.00 -1.54 -1.72 0.00 0.00 179.24 176.45 1leg n SER 86 N -4.38 0.27 -4.32 6.45 3.41 -1.26 -4.72 113.62 109.06 1leg n SER 86 Ca 0.24 0.57 -0.27 0.00 -0.26 0.00 0.00 58.87 59.16 1leg n SER 86 Cb 1.05 -0.63 -0.13 0.00 -0.26 0.00 0.00 64.21 64.24 1leg n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1leg s MET 87 N -3.15 1.36 0.02 4.33 -1.94 0.61 -4.93 119.30 115.61 1leg s MET 87 Ca 0.05 -1.18 -0.29 0.00 -1.71 0.00 0.00 55.69 52.56 1leg s MET 87 Cb 0.08 -1.67 -0.16 0.00 2.01 0.00 0.00 34.83 35.09 1leg s MET 87 CO 0.28 0.40 1.21 0.00 -0.01 0.00 0.00 175.02 176.90 1leg h ALA 88 N 4.25 -1.05 -2.48 3.03 0.00 -1.84 -3.43 119.26 117.73 1leg h ALA 88 Ca -0.47 -0.23 -0.57 0.00 0.00 0.00 0.00 54.91 53.64 1leg h ALA 88 Cb 1.17 0.41 -0.09 0.00 0.00 0.00 0.00 17.79 19.27 1leg h ALA 88 CO 0.41 -0.98 -0.62 -1.21 0.00 0.00 0.00 179.25 176.85 1leg s GLU 89 N -4.96 2.48 0.48 0.00 2.02 -1.26 -5.05 118.70 112.42 1leg s GLU 89 Ca -0.15 -1.21 -0.24 0.00 0.02 0.00 0.00 54.97 53.40 1leg s GLU 89 Cb 0.02 -2.33 -0.07 0.00 0.10 0.00 0.00 34.13 31.84 1leg s GLU 89 CO 0.46 0.41 1.33 -2.14 0.02 0.00 0.00 175.26 175.34 1leg s PRO 90 N -3.40 3.52 -0.16 0.39 0.02 -1.26 -4.85 135.00 129.27 1leg s PRO 90 Ca 0.30 2.19 -0.06 0.00 0.02 0.00 0.00 61.00 63.45 1leg s PRO 90 Cb -0.08 -2.47 -0.04 0.00 0.02 0.00 0.00 34.50 31.93 1leg s PRO 90 CO 0.20 -0.87 0.06 0.21 -0.33 0.00 0.00 177.00 176.28 1leg s LYS 91 N -2.64 3.73 -0.16 5.54 2.20 0.19 -4.86 119.74 123.74 1leg s LYS 91 Ca 0.65 -0.33 -0.02 0.00 -0.36 0.00 0.00 55.97 55.91 1leg s LYS 91 Cb -0.39 -3.13 -0.02 0.00 -1.51 0.00 0.00 37.83 32.78 1leg s LYS 91 CO 0.48 0.41 -0.08 0.99 -0.36 0.00 0.00 175.35 176.79 1leg s THR 92 N -0.03 3.34 -0.12 3.43 2.01 -1.26 0.20 115.64 123.21 1leg s THR 92 Ca 0.06 -0.54 0.01 0.00 0.31 0.00 0.00 61.69 61.53 1leg s THR 92 Cb -0.12 -2.45 -0.01 0.00 0.01 0.00 0.00 72.50 69.93 1leg s THR 92 CO 0.01 0.49 -0.16 -0.69 -0.69 0.00 0.00 174.62 173.58 1leg s VAL 93 N 0.65 2.82 0.28 3.82 1.01 0.68 -4.93 120.40 124.75 1leg s VAL 93 Ca -0.05 -0.75 -0.06 0.00 0.00 0.00 0.00 61.98 61.12 1leg s VAL 93 Cb -0.15 -2.16 -0.05 0.00 0.00 0.00 0.00 36.38 34.02 1leg s VAL 93 CO 0.02 0.54 0.56 -0.31 0.00 0.00 0.00 175.10 175.91 1leg s TYR 94 N 0.24 3.47 -0.12 5.22 2.02 -1.26 -0.27 117.35 126.65 1leg s TYR 94 Ca -0.11 0.68 -0.30 0.00 -0.37 0.00 0.00 57.07 56.98 1leg s TYR 94 Cb -0.16 -2.14 -0.01 0.00 -0.40 0.00 0.00 41.96 39.25 1leg s TYR 94 CO 0.06 0.18 1.06 -0.46 -1.57 0.00 0.00 175.55 174.81 1leg s TRP 95 N -2.06 3.40 -0.50 2.71 -0.00 -0.66 -4.82 118.94 117.01 1leg s TRP 95 Ca 0.45 1.48 -0.08 0.00 -0.00 0.00 0.00 56.10 57.95 1leg s TRP 95 Cb -0.11 -3.26 0.13 0.00 -0.00 0.00 0.00 33.47 30.23 1leg s TRP 95 CO 0.29 -0.52 0.35 0.34 -0.00 0.00 0.00 176.95 177.41 1leg s ASP 96 N 1.21 5.63 0.53 5.86 -1.08 -1.26 -4.77 116.67 122.80 1leg s ASP 96 Ca 0.49 -2.08 0.24 0.00 -0.52 0.00 0.00 52.55 50.68 1leg s ASP 96 Cb -0.19 -1.97 1.38 0.00 -1.46 0.00 0.00 42.92 40.68 1leg s ASP 96 CO 0.17 -0.63 2.02 0.03 0.52 0.00 0.00 175.17 177.28 1leg h ARG 97 N 8.19 0.00 -0.53 4.34 3.08 -1.97 -2.45 114.38 125.03 1leg h ARG 97 Ca -0.16 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.89 1leg h ARG 97 Cb 1.05 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.10 1leg h ARG 97 CO 0.81 0.00 0.00 -0.25 -1.07 0.00 0.00 179.97 179.46 1leg n ASP 98 N -4.39 3.74 0.00 7.04 8.00 -1.26 -4.81 116.55 124.86 1leg n ASP 98 Ca 0.08 -2.18 0.00 0.00 0.71 0.00 0.00 54.79 53.40 1leg n ASP 98 Cb 0.52 -0.42 0.00 0.00 -0.02 0.00 0.00 41.12 41.20 1leg n ASP 98 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61