#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3cii s ILE 1 N 0.00 4.28 -0.31 1.12 1.01 -1.26 -5.05 121.20 121.00 3cii s ILE 1 Ca 0.00 1.74 0.02 0.00 0.00 0.00 0.00 60.65 62.40 3cii s ILE 1 Cb 0.00 -4.04 0.09 0.00 0.01 0.00 0.00 42.46 38.52 3cii s ILE 1 CO 0.00 0.26 0.04 -1.10 0.00 0.00 0.00 174.94 174.14 3cii s GLN 2 N -1.79 1.24 0.11 2.79 -0.21 -1.26 -4.53 119.66 116.00 3cii s GLN 2 Ca 0.45 -1.41 -0.08 0.00 0.02 0.00 0.00 55.36 54.35 3cii s GLN 2 Cb -0.20 -2.65 -0.06 0.00 1.00 0.00 0.00 33.01 31.11 3cii s GLN 2 CO 0.25 -0.89 0.39 1.03 -2.12 0.00 0.00 175.29 173.95 3cii s ARG 3 N 1.26 3.69 -0.04 2.91 0.52 -1.26 -4.92 118.95 121.11 3cii s ARG 3 Ca 0.07 0.06 -0.15 0.00 -0.52 0.00 0.00 55.73 55.19 3cii s ARG 3 Cb -0.18 -2.93 -0.05 0.00 0.52 0.00 0.00 34.95 32.31 3cii s ARG 3 CO -0.14 0.52 0.41 0.99 0.02 0.00 0.00 175.30 177.10 3cii s THR 4 N -1.51 5.09 0.12 0.02 2.01 -1.26 -3.03 115.64 117.08 3cii s THR 4 Ca 0.36 0.83 -0.29 0.00 0.31 0.00 0.00 61.69 62.90 3cii s THR 4 Cb -0.13 -3.73 -0.06 0.00 0.01 0.00 0.00 72.50 68.59 3cii s THR 4 CO 0.20 0.50 0.93 -2.16 -0.69 0.00 0.00 174.62 173.41 3cii s PRO 5 N -0.54 4.69 -0.33 4.92 0.04 -1.26 -4.07 135.00 138.45 3cii s PRO 5 Ca 0.23 1.41 -0.09 0.00 0.04 0.00 0.00 61.00 62.59 3cii s PRO 5 Cb -0.16 -3.36 0.01 0.00 0.04 0.00 0.00 34.50 31.02 3cii s PRO 5 CO 0.12 0.25 0.15 0.15 0.04 0.00 0.00 177.00 177.71 3cii s LYS 6 N -0.13 3.10 -0.23 4.56 1.02 0.27 -4.89 119.74 123.43 3cii s LYS 6 Ca 0.45 -0.88 -0.09 0.00 0.02 0.00 0.00 55.97 55.48 3cii s LYS 6 Cb -0.23 -3.56 -0.04 0.00 -0.52 0.00 0.00 37.83 33.48 3cii s LYS 6 CO 0.29 -0.51 0.11 0.42 -0.92 0.00 0.00 175.35 174.74 3cii s ILE 7 N 1.56 4.92 -0.14 2.17 1.01 -1.26 -1.86 121.20 127.60 3cii s ILE 7 Ca 0.03 0.03 0.02 0.00 0.00 0.00 0.00 60.65 60.73 3cii s ILE 7 Cb -0.18 -3.28 0.01 0.00 0.01 0.00 0.00 42.46 39.02 3cii s ILE 7 CO 0.05 0.37 -0.21 -1.10 0.00 0.00 0.00 174.94 174.04 3cii s GLN 8 N 1.08 2.96 -0.16 2.79 -0.21 -0.31 -5.00 119.66 120.80 3cii s GLN 8 Ca 0.06 -0.83 -0.01 0.00 0.02 0.00 0.00 55.36 54.60 3cii s GLN 8 Cb -0.14 -2.40 -0.01 0.00 1.00 0.00 0.00 33.01 31.47 3cii s GLN 8 CO 0.04 -0.03 -0.13 0.08 -2.12 0.00 0.00 175.29 173.14 3cii s VAL 9 N 0.85 2.90 0.21 1.09 1.01 -1.26 -0.94 120.40 124.26 3cii s VAL 9 Ca -0.07 -0.69 -0.18 0.00 0.00 0.00 0.00 61.98 61.04 3cii s VAL 9 Cb -0.15 -2.24 0.03 0.00 0.00 0.00 0.00 36.38 34.01 3cii s VAL 9 CO -0.02 0.50 0.56 -0.72 0.00 0.00 0.00 175.10 175.42 3cii s TYR 10 N 0.76 -0.11 -0.11 5.22 1.13 -0.11 -4.72 117.35 119.41 3cii s TYR 10 Ca -0.05 -0.25 -0.10 0.00 -1.41 0.00 0.00 57.07 55.26 3cii s TYR 10 Cb -0.15 0.44 -0.05 0.00 -1.10 0.00 0.00 41.96 41.10 3cii s TYR 10 CO 0.01 -0.98 0.21 -1.54 -2.51 0.00 0.00 175.55 170.74 3cii s SER 11 N -2.89 6.46 0.23 -0.18 1.04 -1.26 0.87 113.70 117.96 3cii s SER 11 Ca 0.10 0.54 -0.06 0.00 0.48 0.00 0.00 55.95 57.01 3cii s SER 11 Cb -0.02 -2.12 0.21 0.00 0.10 0.00 0.00 66.02 64.19 3cii s SER 11 CO -0.00 0.32 1.77 -0.09 0.98 0.00 0.00 173.24 176.22 3cii h ARG 12 N 5.36 1.09 -6.06 4.02 2.43 -1.37 -3.43 114.38 116.42 3cii h ARG 12 Ca -0.51 -0.23 -0.61 0.00 -0.81 0.00 0.00 59.98 57.83 3cii h ARG 12 Cb 1.21 -0.16 -0.13 0.00 -0.42 0.00 0.00 29.97 30.47 3cii h ARG 12 CO 0.63 0.93 -0.70 -1.01 -1.51 0.00 0.00 179.97 178.31 3cii s HIS 13 N -5.38 2.39 0.07 2.20 3.76 -1.26 -5.04 115.29 112.04 3cii s HIS 13 Ca -0.12 -0.42 -0.37 0.00 -0.15 0.00 0.00 55.06 54.00 3cii s HIS 13 Cb 0.15 -1.25 -0.17 0.00 1.11 0.00 0.00 32.58 32.42 3cii s HIS 13 CO 0.83 0.62 1.28 -0.35 -0.85 0.00 0.00 174.74 176.27 3cii n PRO 14 N -0.75 0.91 -1.90 8.40 -0.04 -1.26 -4.75 135.00 135.61 3cii n PRO 14 Ca -0.05 0.33 -0.23 0.00 -0.04 0.00 0.00 63.50 63.51 3cii n PRO 14 Cb 0.62 -1.94 -0.06 0.00 -0.04 0.00 0.00 33.50 32.08 3cii n PRO 14 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3cii s ALA 15 N 0.35 1.34 -0.16 0.55 0.00 -1.26 -4.93 121.76 117.66 3cii s ALA 15 Ca 0.85 -1.39 -0.09 0.00 0.00 0.00 0.00 51.96 51.33 3cii s ALA 15 Cb -1.01 -4.59 -0.05 0.00 0.00 0.00 0.00 23.12 17.48 3cii s ALA 15 CO 0.49 -5.29 0.15 -1.21 0.00 0.00 0.00 175.76 169.90 3cii s GLU 16 N 7.54 3.86 0.35 0.00 2.02 -1.26 -5.09 118.70 126.12 3cii s GLU 16 Ca 0.77 -0.14 -0.26 0.00 0.02 0.00 0.00 54.97 55.35 3cii s GLU 16 Cb -0.08 -3.31 -0.09 0.00 0.10 0.00 0.00 34.13 30.75 3cii s GLU 16 CO 0.04 0.52 1.03 -0.80 0.02 0.00 0.00 175.26 176.07 3cii s ASN 17 N -0.28 7.04 0.00 -0.19 -0.87 -1.26 -4.06 114.94 115.32 3cii s ASN 17 Ca 0.12 2.05 0.00 0.00 -1.57 0.00 0.00 52.86 53.46 3cii s ASN 17 Cb -0.12 -2.60 0.00 0.00 -0.02 0.00 0.00 41.25 38.52 3cii s ASN 17 CO 0.01 -0.29 0.00 0.61 -2.57 0.00 0.00 177.10 174.86 3cii n GLY 18 N 0.65 1.45 3.88 0.66 0.00 -1.21 -4.98 105.19 105.65 3cii n GLY 18 Ca 0.03 -0.18 -0.29 0.00 0.00 0.00 0.00 46.02 45.57 3cii n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3cii s LYS 19 N 0.00 3.67 0.45 1.61 2.20 -1.26 -4.97 119.74 121.44 3cii s LYS 19 Ca 0.00 0.43 -0.25 0.00 -0.36 0.00 0.00 55.97 55.79 3cii s LYS 19 Cb 0.00 -2.33 -0.08 0.00 -1.51 0.00 0.00 37.83 33.91 3cii s LYS 19 CO 0.00 -0.19 1.37 0.45 -0.36 0.00 0.00 175.35 176.62 3cii s SER 20 N -3.67 5.93 0.22 1.43 0.15 -1.26 -4.62 113.70 111.89 3cii s SER 20 Ca 0.51 2.79 -0.19 0.00 0.70 0.00 0.00 55.95 59.76 3cii s SER 20 Cb -0.10 -2.64 0.03 0.00 -1.71 0.00 0.00 66.02 61.59 3cii s SER 20 CO 0.40 -1.12 0.59 0.21 1.20 0.00 0.00 173.24 174.51 3cii s ASN 21 N -0.67 -0.29 -0.06 5.45 3.84 -1.16 -5.01 114.94 117.04 3cii s ASN 21 Ca 0.61 -0.48 0.04 0.00 0.21 0.00 0.00 52.86 53.24 3cii s ASN 21 Cb -0.41 0.63 -0.02 0.00 -0.55 0.00 0.00 41.25 40.89 3cii s ASN 21 CO 0.52 -1.13 -0.16 -0.36 -2.79 0.00 0.00 177.10 173.17 3cii s PHE 22 N -3.88 2.65 -0.18 0.43 0.08 -1.26 -1.93 117.98 113.89 3cii s PHE 22 Ca 0.10 -0.28 -0.07 0.00 0.12 0.00 0.00 56.93 56.80 3cii s PHE 22 Cb -0.02 -1.64 -0.04 0.00 -0.57 0.00 0.00 43.02 40.75 3cii s PHE 22 CO -0.01 0.09 0.04 -1.17 -0.10 0.00 0.00 175.22 174.08 3cii s LEU 23 N -0.56 3.68 -0.03 -0.37 2.96 -0.86 -0.86 118.68 122.64 3cii s LEU 23 Ca 0.08 0.02 0.06 0.00 -0.22 0.00 0.00 54.13 54.07 3cii s LEU 23 Cb -0.11 -1.92 -0.02 0.00 0.50 0.00 0.00 46.19 44.63 3cii s LEU 23 CO 0.01 0.16 -0.21 0.20 -1.32 0.00 0.00 176.35 175.19 3cii s ASN 24 N 0.43 3.45 -0.18 3.68 0.01 0.25 -2.90 114.94 119.68 3cii s ASN 24 Ca 0.02 -0.36 0.00 0.00 -0.71 0.00 0.00 52.86 51.81 3cii s ASN 24 Cb -0.13 -0.54 0.04 0.00 0.41 0.00 0.00 41.25 41.03 3cii s ASN 24 CO 0.01 0.33 -0.08 0.00 -1.51 0.00 0.00 177.10 175.85 3cii s TYR 26 N 1.52 3.31 0.15 0.00 5.04 -0.11 -0.48 117.35 126.77 3cii s TYR 26 Ca 0.00 -1.89 -0.08 0.00 -2.44 0.00 0.00 57.07 52.67 3cii s TYR 26 Cb -0.15 -2.27 -0.06 0.00 0.35 0.00 0.00 41.96 39.83 3cii s TYR 26 CO -0.08 -0.81 0.43 0.14 -1.34 0.00 0.00 175.55 173.88 3cii s VAL 27 N 1.26 5.08 0.12 3.14 -7.23 -0.66 -1.17 120.40 120.94 3cii s VAL 27 Ca -0.03 0.28 -0.13 0.00 -1.81 0.00 0.00 61.98 60.28 3cii s VAL 27 Cb -0.20 -3.63 0.02 0.00 0.56 0.00 0.00 36.38 33.13 3cii s VAL 27 CO -0.01 0.08 0.33 -0.94 -0.31 0.00 0.00 175.10 174.26 3cii s SER 28 N -2.21 -0.10 -0.91 4.85 1.04 -0.78 -2.04 113.70 113.55 3cii s SER 28 Ca 0.40 -0.47 0.00 0.00 0.48 0.00 0.00 55.95 56.36 3cii s SER 28 Cb -0.12 0.43 0.00 0.00 0.10 0.00 0.00 66.02 66.43 3cii s SER 28 CO 0.22 -0.83 0.00 0.61 0.98 0.00 0.00 173.24 174.22 3cii n GLY 29 N -0.18 0.93 3.92 7.32 0.00 0.08 -0.57 105.19 116.69 3cii n GLY 29 Ca -0.15 -0.17 -0.26 0.00 0.00 0.00 0.00 46.02 45.45 3cii n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3cii s PHE 30 N -1.99 3.41 -0.10 1.61 -0.71 -1.18 -4.09 117.98 114.93 3cii s PHE 30 Ca 0.00 0.07 -0.05 0.00 -1.04 0.00 0.00 56.93 55.91 3cii s PHE 30 Cb 0.00 -1.62 -0.04 0.00 -1.21 0.00 0.00 43.02 40.14 3cii s PHE 30 CO 0.00 0.51 -0.13 1.58 -1.34 0.00 0.00 175.22 175.84 3cii n HIS 31 N -0.61 0.00 -1.70 3.49 -0.00 -1.17 0.24 115.22 115.47 3cii n HIS 31 Ca -0.07 0.00 -0.42 0.00 0.46 0.00 0.00 57.72 57.69 3cii n HIS 31 Cb 0.54 -0.36 -0.03 0.00 -0.12 0.00 0.00 29.99 30.03 3cii n HIS 31 CO 0.00 0.00 0.00 -2.14 0.46 0.00 0.00 176.34 174.66 3cii s PRO 32 N -2.20 4.14 0.30 1.57 0.02 -1.26 -4.78 135.00 132.79 3cii s PRO 32 Ca -0.14 2.60 0.09 0.00 0.02 0.00 0.00 61.00 63.57 3cii s PRO 32 Cb 0.05 -3.79 0.48 0.00 0.02 0.00 0.00 34.50 31.27 3cii s PRO 32 CO 0.18 -0.88 1.70 0.66 -0.33 0.00 0.00 177.00 178.33 3cii h SER 33 N 9.27 0.14 -0.33 2.53 4.64 -1.99 -3.40 113.55 124.41 3cii h SER 33 Ca -0.47 -0.06 -0.41 0.00 -0.47 0.00 0.00 61.79 60.38 3cii h SER 33 Cb 1.22 -0.04 -0.01 0.00 -0.31 0.00 0.00 62.40 63.26 3cii h SER 33 CO 0.95 0.59 1.36 0.47 -0.87 0.00 0.00 176.83 179.32 3cii n ASP 34 N -3.98 2.84 -4.80 4.97 10.43 -1.26 -4.89 116.55 119.86 3cii n ASP 34 Ca -0.02 -2.68 -0.26 0.00 2.57 0.00 0.00 54.79 54.40 3cii n ASP 34 Cb 0.50 -1.55 -0.05 0.00 1.84 0.00 0.00 41.12 41.86 3cii n ASP 34 CO 0.00 0.00 0.00 -0.51 -1.07 0.00 0.00 177.20 175.62 3cii s ILE 35 N 9.61 4.50 0.03 0.53 2.07 -1.26 -4.65 121.20 132.03 3cii s ILE 35 Ca 0.66 -1.07 0.06 0.00 -1.41 0.00 0.00 60.65 58.88 3cii s ILE 35 Cb 0.03 -3.30 -0.02 0.00 0.13 0.00 0.00 42.46 39.31 3cii s ILE 35 CO 0.14 -0.11 -0.17 -1.61 -1.91 0.00 0.00 174.94 171.28 3cii s GLU 36 N -3.10 1.17 -0.00 3.50 2.02 -1.03 -5.06 118.70 116.19 3cii s GLU 36 Ca 0.31 -0.77 0.01 0.00 0.02 0.00 0.00 54.97 54.53 3cii s GLU 36 Cb -0.10 -1.20 0.00 0.00 0.10 0.00 0.00 34.13 32.93 3cii s GLU 36 CO 0.23 0.31 -0.01 0.08 0.02 0.00 0.00 175.26 175.89 3cii s VAL 37 N -0.71 0.14 -0.05 2.63 1.01 -1.26 -2.65 120.40 119.50 3cii s VAL 37 Ca 0.05 -0.05 -0.04 0.00 0.00 0.00 0.00 61.98 61.93 3cii s VAL 37 Cb -0.08 -0.14 0.02 0.00 0.00 0.00 0.00 36.38 36.18 3cii s VAL 37 CO 0.01 0.05 0.12 -1.81 0.00 0.00 0.00 175.10 173.47 3cii s ASP 38 N 0.08 -0.12 -0.15 3.32 1.01 -0.77 -5.01 116.67 115.03 3cii s ASP 38 Ca -0.00 0.25 -0.06 0.00 0.71 0.00 0.00 52.55 53.44 3cii s ASP 38 Cb -0.02 0.23 -0.04 0.00 1.01 0.00 0.00 42.92 44.10 3cii s ASP 38 CO -0.00 -0.06 0.06 -0.76 0.21 0.00 0.00 175.17 174.61 3cii s LEU 39 N 0.28 3.85 -0.17 1.23 1.43 -1.26 -0.60 118.68 123.44 3cii s LEU 39 Ca -0.02 0.15 0.01 0.00 -1.03 0.00 0.00 54.13 53.24 3cii s LEU 39 Cb -0.03 -1.95 0.02 0.00 0.03 0.00 0.00 46.19 44.27 3cii s LEU 39 CO -0.01 0.25 -0.17 -0.76 0.23 0.00 0.00 176.35 175.90 3cii s LEU 40 N -0.10 1.96 -0.45 1.79 1.43 0.15 -1.29 118.68 122.16 3cii s LEU 40 Ca 0.07 -0.60 -0.18 0.00 -1.03 0.00 0.00 54.13 52.38 3cii s LEU 40 Cb -0.12 -1.33 0.03 0.00 0.03 0.00 0.00 46.19 44.81 3cii s LEU 40 CO 0.01 -0.04 0.52 -0.75 0.23 0.00 0.00 176.35 176.33 3cii s LYS 41 N 1.38 3.13 -1.50 1.70 2.20 -0.02 -2.19 119.74 124.44 3cii s LYS 41 Ca 0.04 -0.76 -0.06 0.00 -0.36 0.00 0.00 55.97 54.84 3cii s LYS 41 Cb -0.13 -4.01 0.02 0.00 -1.51 0.00 0.00 37.83 32.20 3cii s LYS 41 CO -0.12 -0.99 0.60 0.09 -0.36 0.00 0.00 175.35 174.58 3cii n ASN 42 N 5.85 -5.66 0.00 1.43 5.03 -1.23 -2.05 115.26 118.63 3cii n ASN 42 Ca -0.06 -0.32 0.00 0.00 0.87 0.00 0.00 54.58 55.07 3cii n ASN 42 Cb 0.47 -4.58 0.00 0.00 -1.02 0.00 0.00 39.78 34.65 3cii n ASN 42 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 3cii n GLY 43 N -1.47 0.74 3.34 7.41 0.00 -1.26 -5.05 105.19 108.90 3cii n GLY 43 Ca -0.09 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.59 3cii n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3cii s GLU 44 N -0.40 3.38 0.16 1.61 2.12 -0.87 -5.04 118.70 119.66 3cii s GLU 44 Ca 0.00 -0.65 -0.31 0.00 0.36 0.00 0.00 54.97 54.37 3cii s GLU 44 Cb 0.00 -2.80 -0.08 0.00 0.26 0.00 0.00 34.13 31.50 3cii s GLU 44 CO 0.00 0.02 1.34 -0.98 -0.54 0.00 0.00 175.26 175.10 3cii s ARG 45 N 0.86 4.36 0.20 4.30 1.70 -1.26 -0.84 118.95 128.27 3cii s ARG 45 Ca -0.03 2.05 -0.22 0.00 -0.47 0.00 0.00 55.73 57.07 3cii s ARG 45 Cb -0.15 -3.22 -0.08 0.00 -0.57 0.00 0.00 34.95 30.93 3cii s ARG 45 CO 0.01 -0.33 0.75 0.42 -1.08 0.00 0.00 175.30 175.06 3cii s ILE 46 N 0.57 4.48 -0.09 4.99 1.01 -0.41 -4.93 121.20 126.82 3cii s ILE 46 Ca 0.60 1.46 -0.23 0.00 0.00 0.00 0.00 60.65 62.48 3cii s ILE 46 Cb -0.36 -3.96 -0.29 0.00 0.01 0.00 0.00 42.46 37.86 3cii s ILE 46 CO 0.35 0.32 0.77 -0.33 0.00 0.00 0.00 174.94 176.05 3cii h GLU 47 N 3.74 0.19 -3.03 2.79 5.08 -1.94 -3.39 114.58 118.02 3cii h GLU 47 Ca -0.48 -0.32 -0.73 0.00 -1.00 0.00 0.00 59.36 56.83 3cii h GLU 47 Cb 1.20 0.12 -0.10 0.00 0.50 0.00 0.00 28.75 30.47 3cii h GLU 47 CO 0.65 1.15 2.65 1.63 -1.00 0.00 0.00 179.01 184.09 3cii n LYS 48 N -4.25 4.03 -3.49 2.33 5.02 -1.26 -4.94 118.16 115.61 3cii n LYS 48 Ca -0.15 -3.17 -0.37 0.00 -2.02 0.00 0.00 58.31 52.59 3cii n LYS 48 Cb 0.73 -2.79 -0.07 0.00 -0.02 0.00 0.00 35.03 32.88 3cii n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3cii s VAL 49 N 0.22 5.23 -0.04 -0.18 1.01 -1.26 -4.79 120.40 120.59 3cii s VAL 49 Ca 0.53 0.69 0.01 0.00 0.00 0.00 0.00 61.98 63.21 3cii s VAL 49 Cb 0.16 -3.68 -0.03 0.00 0.00 0.00 0.00 36.38 32.82 3cii s VAL 49 CO -0.06 0.42 -0.05 -1.61 0.00 0.00 0.00 175.10 173.80 3cii s GLU 50 N 0.16 2.74 0.13 2.72 2.02 -0.99 -4.99 118.70 120.50 3cii s GLU 50 Ca 0.20 -0.58 0.11 0.00 0.02 0.00 0.00 54.97 54.72 3cii s GLU 50 Cb -0.14 -2.61 -0.04 0.00 0.10 0.00 0.00 34.13 31.44 3cii s GLU 50 CO 0.07 0.65 -0.26 -3.38 0.02 0.00 0.00 175.26 172.36 3cii s HIS 51 N -0.91 2.24 0.55 1.61 -3.43 -1.26 -2.08 115.29 112.01 3cii s HIS 51 Ca 0.15 -0.38 -0.17 0.00 -0.80 0.00 0.00 55.06 53.85 3cii s HIS 51 Cb -0.11 -1.20 -0.06 0.00 -1.43 0.00 0.00 32.58 29.78 3cii s HIS 51 CO 0.04 0.34 1.04 -1.54 -2.00 0.00 0.00 174.74 172.62 3cii s SER 52 N -2.12 6.12 0.19 7.38 1.04 -0.53 -4.98 113.70 120.79 3cii s SER 52 Ca 0.14 1.79 -0.30 0.00 0.48 0.00 0.00 55.95 58.06 3cii s SER 52 Cb -0.10 -2.54 -0.08 0.00 0.10 0.00 0.00 66.02 63.40 3cii s SER 52 CO 0.06 -0.94 1.24 -1.81 0.98 0.00 0.00 173.24 172.78 3cii s ASP 53 N -2.62 7.01 0.18 7.02 1.01 -1.26 -4.66 116.67 123.35 3cii s ASP 53 Ca 0.64 2.30 -0.32 0.00 0.71 0.00 0.00 52.55 55.88 3cii s ASP 53 Cb -0.15 -2.61 -0.12 0.00 1.01 0.00 0.00 42.92 41.06 3cii s ASP 53 CO 0.31 -0.43 1.75 -0.11 0.21 0.00 0.00 175.17 176.90 3cii n LEU 54 N 2.53 3.97 -3.98 1.23 7.94 -1.26 -4.99 117.00 122.45 3cii n LEU 54 Ca 0.05 1.04 -0.09 0.00 -1.11 0.00 0.00 56.01 55.90 3cii n LEU 54 Cb 0.44 -1.56 -0.11 0.00 0.53 0.00 0.00 43.42 42.72 3cii n LEU 54 CO 0.57 0.16 -0.36 -0.55 -1.11 0.00 0.00 177.39 176.10 3cii s SER 55 N 1.60 0.24 0.08 1.96 0.15 -1.25 -5.07 113.70 111.42 3cii s SER 55 Ca 0.77 -0.49 0.10 0.00 0.70 0.00 0.00 55.95 57.03 3cii s SER 55 Cb -0.51 0.10 -0.03 0.00 -1.71 0.00 0.00 66.02 63.87 3cii s SER 55 CO 0.34 -0.29 -0.26 0.72 1.20 0.00 0.00 173.24 174.95 3cii s PHE 56 N -1.42 2.22 0.29 3.44 -0.12 -1.26 -1.88 117.98 119.25 3cii s PHE 56 Ca -0.15 -0.40 -0.00 0.00 -0.05 0.00 0.00 56.93 56.33 3cii s PHE 56 Cb -0.10 -1.27 0.06 0.00 -0.63 0.00 0.00 43.02 41.08 3cii s PHE 56 CO -0.01 0.22 0.40 0.43 -0.05 0.00 0.00 175.22 176.21 3cii n SER 57 N 1.37 0.52 0.13 1.98 7.64 -0.35 -4.88 113.62 120.02 3cii n SER 57 Ca -0.18 -1.44 0.16 0.00 1.01 0.00 0.00 58.87 58.42 3cii n SER 57 Cb 0.53 -0.26 0.47 0.00 -1.01 0.00 0.00 64.21 63.94 3cii n SER 57 CO 0.00 0.00 0.00 0.11 -3.01 0.00 0.00 175.04 172.14 3cii h LYS 58 N 0.00 0.00 -0.01 1.43 1.79 -2.01 -1.96 116.57 115.81 3cii h LYS 58 Ca -0.13 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.34 3cii h LYS 58 Cb 0.48 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.13 3cii h LYS 58 CO 0.14 0.00 0.00 -0.40 -1.08 0.00 0.00 179.45 178.11 3cii n ASP 59 N -3.06 2.18 0.00 0.86 5.75 -1.26 -4.98 116.55 116.05 3cii n ASP 59 Ca 0.08 -2.50 0.00 0.00 -0.01 0.00 0.00 54.79 52.36 3cii n ASP 59 Cb 0.93 -0.20 0.00 0.00 -1.03 0.00 0.00 41.12 40.82 3cii n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3cii n TRP 60 N -0.91 0.00 -2.35 2.11 7.02 -0.74 -5.02 117.44 117.55 3cii n TRP 60 Ca 0.08 0.00 -0.40 0.00 -1.02 0.00 0.00 57.50 56.15 3cii n TRP 60 Cb 0.43 0.00 -0.03 0.00 -2.42 0.00 0.00 31.31 29.29 3cii n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3cii s SER 61 N -3.56 7.06 0.40 -0.99 1.04 -1.26 -4.74 113.70 111.65 3cii s SER 61 Ca 0.00 2.41 -0.02 0.00 0.48 0.00 0.00 55.95 58.82 3cii s SER 61 Cb 0.00 -2.63 -0.04 0.00 0.10 0.00 0.00 66.02 63.45 3cii s SER 61 CO 0.00 -0.30 0.65 -0.36 0.98 0.00 0.00 173.24 174.21 3cii s PHE 62 N -1.18 3.53 -0.14 5.02 0.08 0.65 -1.21 117.98 124.73 3cii s PHE 62 Ca 0.47 0.56 -0.07 0.00 0.12 0.00 0.00 56.93 58.01 3cii s PHE 62 Cb -0.34 -2.08 0.05 0.00 -0.57 0.00 0.00 43.02 40.08 3cii s PHE 62 CO 0.45 -0.05 0.32 1.52 -0.10 0.00 0.00 175.22 177.36 3cii s TYR 63 N -2.50 -0.46 0.12 0.36 -0.85 -0.79 -0.74 117.35 112.49 3cii s TYR 63 Ca 0.43 1.02 0.08 0.00 -0.52 0.00 0.00 57.07 58.09 3cii s TYR 63 Cb -0.10 0.15 -0.04 0.00 0.38 0.00 0.00 41.96 42.35 3cii s TYR 63 CO 0.40 -0.29 -0.20 -0.51 -1.52 0.00 0.00 175.55 173.43 3cii s LEU 64 N 1.37 2.35 -0.06 -3.49 1.43 -0.87 -3.86 118.68 115.55 3cii s LEU 64 Ca -0.09 -0.74 0.05 0.00 -1.03 0.00 0.00 54.13 52.32 3cii s LEU 64 Cb -0.10 -0.84 -0.01 0.00 0.03 0.00 0.00 46.19 45.28 3cii s LEU 64 CO -0.10 0.02 -0.23 -0.22 0.23 0.00 0.00 176.35 176.04 3cii s LEU 65 N -2.16 2.03 -0.18 1.79 2.96 -1.26 -1.65 118.68 120.21 3cii s LEU 65 Ca 0.09 -0.48 -0.00 0.00 -0.22 0.00 0.00 54.13 53.52 3cii s LEU 65 Cb -0.08 -1.27 0.04 0.00 0.50 0.00 0.00 46.19 45.38 3cii s LEU 65 CO 0.05 0.21 -0.06 -0.31 -1.32 0.00 0.00 176.35 174.91 3cii s TYR 66 N -0.04 1.91 0.22 5.38 1.51 0.37 -1.45 117.35 125.24 3cii s TYR 66 Ca -0.06 -1.24 0.06 0.00 -1.01 0.00 0.00 57.07 54.82 3cii s TYR 66 Cb -0.14 -1.41 -0.05 0.00 -0.11 0.00 0.00 41.96 40.26 3cii s TYR 66 CO 0.04 -0.66 -0.09 1.52 -1.11 0.00 0.00 175.55 175.25 3cii s TYR 67 N 1.57 1.65 -0.06 2.71 1.13 -0.88 -0.78 117.35 122.68 3cii s TYR 67 Ca -0.00 -0.71 -0.30 0.00 -1.41 0.00 0.00 57.07 54.65 3cii s TYR 67 Cb -0.16 -0.86 0.09 0.00 -1.10 0.00 0.00 41.96 39.93 3cii s TYR 67 CO -0.08 0.21 0.77 -0.08 -2.51 0.00 0.00 175.55 173.87 3cii s THR 68 N -3.13 0.00 0.30 -3.49 -1.32 -1.14 -2.34 115.64 104.52 3cii s THR 68 Ca 0.24 0.00 -0.29 0.00 -1.21 0.00 0.00 61.69 60.43 3cii s THR 68 Cb 0.02 -1.00 -0.10 0.00 -1.51 0.00 0.00 72.50 69.91 3cii s THR 68 CO 0.07 0.00 1.18 -0.70 -2.21 0.00 0.00 174.62 172.96 3cii s GLU 69 N -1.49 4.51 0.21 7.08 2.12 -1.26 -2.04 118.70 127.84 3cii s GLU 69 Ca -0.06 1.97 -0.06 0.00 0.36 0.00 0.00 54.97 57.17 3cii s GLU 69 Cb -0.00 -3.13 0.03 0.00 0.26 0.00 0.00 34.13 31.28 3cii s GLU 69 CO 0.05 0.04 0.39 1.97 -0.54 0.00 0.00 175.26 177.17 3cii n PHE 70 N 1.01 -1.56 -3.52 5.30 -1.74 -0.81 -4.93 117.46 111.19 3cii n PHE 70 Ca -0.01 -1.08 -0.20 0.00 -0.56 0.00 0.00 57.45 55.61 3cii n PHE 70 Cb 0.44 0.46 -0.14 0.00 1.52 0.00 0.00 39.48 41.75 3cii n PHE 70 CO 0.00 0.00 0.00 0.99 -0.56 0.00 0.00 176.76 177.19 3cii s THR 71 N -2.55 -0.27 0.43 1.97 2.01 -1.26 -3.00 115.64 112.97 3cii s THR 71 Ca 0.10 -0.13 -0.23 0.00 0.31 0.00 0.00 61.69 61.74 3cii s THR 71 Cb -0.02 -0.66 -0.08 0.00 0.01 0.00 0.00 72.50 71.75 3cii s THR 71 CO 0.08 -0.23 1.11 -2.16 -0.69 0.00 0.00 174.62 172.73 3cii s PRO 72 N 2.28 3.97 0.20 4.92 0.04 -1.26 -4.89 135.00 140.25 3cii s PRO 72 Ca 0.06 1.65 -0.00 0.00 0.04 0.00 0.00 61.00 62.74 3cii s PRO 72 Cb -0.16 -2.48 -0.04 0.00 0.04 0.00 0.00 34.50 31.86 3cii s PRO 72 CO -0.11 -0.34 0.10 0.99 0.04 0.00 0.00 177.00 177.67 3cii s THR 73 N -1.60 0.24 0.23 1.26 2.01 -1.26 -3.30 115.64 113.21 3cii s THR 73 Ca 0.61 -1.98 0.01 0.00 0.31 0.00 0.00 61.69 60.63 3cii s THR 73 Cb -0.25 -2.44 -0.02 0.00 0.01 0.00 0.00 72.50 69.80 3cii s THR 73 CO 0.31 -0.11 1.58 -0.33 -0.69 0.00 0.00 174.62 175.38 3cii h GLU 74 N 2.60 0.42 -0.71 4.92 5.08 -2.03 -3.21 114.58 121.64 3cii h GLU 74 Ca -0.37 -0.24 0.00 0.00 -1.00 0.00 0.00 59.36 57.75 3cii h GLU 74 Cb 1.24 0.02 0.00 0.00 0.50 0.00 0.00 28.75 30.51 3cii h GLU 74 CO 0.57 0.82 0.00 1.63 -1.00 0.00 0.00 179.01 181.03 3cii n LYS 75 N -3.97 3.10 -4.92 2.33 5.02 -1.26 -4.90 118.16 113.56 3cii n LYS 75 Ca -0.02 -2.76 -0.33 0.00 -2.02 0.00 0.00 58.31 53.18 3cii n LYS 75 Cb 0.56 -1.69 -0.16 0.00 -0.02 0.00 0.00 35.03 33.72 3cii n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3cii s ASP 76 N -0.97 3.53 -0.18 4.39 1.01 -1.22 -5.11 116.67 118.13 3cii s ASP 76 Ca 0.50 -0.46 0.01 0.00 0.71 0.00 0.00 52.55 53.31 3cii s ASP 76 Cb 0.28 -1.51 0.03 0.00 1.01 0.00 0.00 42.92 42.73 3cii s ASP 76 CO 0.31 0.15 -0.14 -1.61 0.21 0.00 0.00 175.17 174.09 3cii s GLU 77 N 0.44 2.32 0.04 8.23 2.02 -1.26 -4.49 118.70 126.01 3cii s GLU 77 Ca -0.13 -0.73 -0.01 0.00 0.02 0.00 0.00 54.97 54.12 3cii s GLU 77 Cb -0.17 -2.32 -0.04 0.00 0.10 0.00 0.00 34.13 31.70 3cii s GLU 77 CO 0.06 -0.31 0.20 0.71 0.02 0.00 0.00 175.26 175.94 3cii s TYR 78 N 1.41 3.51 -0.05 1.61 2.02 -1.26 -3.53 117.35 121.06 3cii s TYR 78 Ca 0.02 0.27 -0.21 0.00 -0.37 0.00 0.00 57.07 56.78 3cii s TYR 78 Cb -0.14 -1.77 0.04 0.00 -0.40 0.00 0.00 41.96 39.69 3cii s TYR 78 CO -0.10 0.60 0.48 0.00 -1.57 0.00 0.00 175.55 174.96 3cii s ALA 79 N -1.46 -1.22 0.15 3.71 0.00 -0.93 -1.23 121.76 120.78 3cii s ALA 79 Ca 0.33 0.86 0.04 0.00 0.00 0.00 0.00 51.96 53.19 3cii s ALA 79 Cb -0.13 -0.08 -0.04 0.00 0.00 0.00 0.00 23.12 22.87 3cii s ALA 79 CO 0.25 -0.30 0.14 0.00 0.00 0.00 0.00 175.76 175.85 3cii s ARG 81 N -2.97 0.04 -0.20 0.00 3.00 0.23 -1.72 118.95 117.34 3cii s ARG 81 Ca 0.31 0.55 -0.02 0.00 -1.00 0.00 0.00 55.73 55.57 3cii s ARG 81 Cb -0.11 -0.26 -0.00 0.00 0.00 0.00 0.00 34.95 34.59 3cii s ARG 81 CO 0.24 -0.29 -0.09 0.08 0.00 0.00 0.00 175.30 175.23 3cii s VAL 82 N 2.20 3.05 -0.17 7.11 1.01 -1.11 -1.85 120.40 130.65 3cii s VAL 82 Ca 0.02 -0.61 -0.04 0.00 0.00 0.00 0.00 61.98 61.35 3cii s VAL 82 Cb -0.12 -2.36 -0.02 0.00 0.00 0.00 0.00 36.38 33.88 3cii s VAL 82 CO -0.06 0.46 -0.04 0.21 0.00 0.00 0.00 175.10 175.67 3cii s ASN 83 N 1.26 4.67 0.29 3.32 3.84 -1.09 -2.32 114.94 124.91 3cii s ASN 83 Ca 0.03 -0.19 -0.02 0.00 0.21 0.00 0.00 52.86 52.89 3cii s ASN 83 Cb -0.14 -1.77 -0.02 0.00 -0.55 0.00 0.00 41.25 38.77 3cii s ASN 83 CO -0.04 0.13 0.35 -2.28 -2.79 0.00 0.00 177.10 172.47 3cii s HIS 84 N 0.59 1.11 0.09 0.43 5.65 -1.26 -2.47 115.29 119.43 3cii s HIS 84 Ca -0.03 -1.29 0.23 0.00 0.25 0.00 0.00 55.06 54.22 3cii s HIS 84 Cb -0.14 -0.28 0.84 0.00 -1.18 0.00 0.00 32.58 31.81 3cii s HIS 84 CO 0.03 -0.93 1.79 -0.24 -0.65 0.00 0.00 174.74 174.73 3cii h VAL 85 N 2.27 0.55 0.03 0.89 3.04 -1.90 -3.25 116.25 117.89 3cii h VAL 85 Ca -0.29 -1.20 -0.29 0.00 -1.01 0.00 0.00 66.70 63.91 3cii h VAL 85 Cb 1.24 1.82 -0.04 0.00 -2.01 0.00 0.00 31.29 32.31 3cii h VAL 85 CO 0.41 0.23 -1.59 0.71 -1.01 0.00 0.00 177.57 176.32 3cii h THR 86 N 0.00 1.02 -2.95 3.17 1.35 -1.95 -3.45 112.91 110.09 3cii h THR 86 Ca -0.00 -2.80 -0.56 0.00 -0.55 0.00 0.00 66.41 62.50 3cii h THR 86 Cb 0.81 2.56 -0.02 0.00 -1.73 0.00 0.00 68.15 69.76 3cii h THR 86 CO 0.03 0.67 0.83 -0.76 -0.25 0.00 0.00 175.52 176.04 3cii s LEU 87 N -6.45 4.25 0.36 3.87 1.43 -1.23 -4.90 118.68 116.01 3cii s LEU 87 Ca -0.06 1.86 0.27 0.00 -1.03 0.00 0.00 54.13 55.16 3cii s LEU 87 Cb 0.08 -3.55 1.08 0.00 0.03 0.00 0.00 46.19 43.83 3cii s LEU 87 CO 0.82 -0.70 1.80 0.77 0.23 0.00 0.00 176.35 179.28 3cii h SER 88 N 7.96 0.00 -4.98 2.29 4.64 -1.88 -3.43 113.55 118.15 3cii h SER 88 Ca -0.32 0.00 -0.08 0.00 -0.47 0.00 0.00 61.79 60.92 3cii h SER 88 Cb 1.14 0.00 -0.19 0.00 -0.31 0.00 0.00 62.40 63.04 3cii h SER 88 CO 0.92 0.00 0.03 0.00 -0.87 0.00 0.00 176.83 176.91 3cii s GLN 89 N -3.42 0.92 0.62 4.77 -2.07 -1.26 -5.16 119.66 114.07 3cii s GLN 89 Ca 0.04 0.11 -0.18 0.00 -1.82 0.00 0.00 55.36 53.51 3cii s GLN 89 Cb 0.09 0.43 -0.06 0.00 -1.09 0.00 0.00 33.01 32.38 3cii s GLN 89 CO 0.46 -0.28 0.63 -0.35 -1.32 0.00 0.00 175.29 174.44 3cii n PRO 90 N 1.06 0.54 -4.02 9.60 -0.04 -1.26 -4.97 135.00 135.91 3cii n PRO 90 Ca -0.20 0.22 -0.31 0.00 -0.04 0.00 0.00 63.50 63.16 3cii n PRO 90 Cb 0.57 -1.85 -0.15 0.00 -0.04 0.00 0.00 33.50 32.03 3cii n PRO 90 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 3cii s LYS 91 N -2.44 1.67 -0.42 0.54 2.20 -0.98 -5.00 119.74 115.30 3cii s LYS 91 Ca 0.70 -1.76 -0.18 0.00 -0.36 0.00 0.00 55.97 54.37 3cii s LYS 91 Cb -0.41 -3.16 0.02 0.00 -1.51 0.00 0.00 37.83 32.77 3cii s LYS 91 CO 0.53 -0.87 0.46 0.42 -0.36 0.00 0.00 175.35 175.53 3cii s ILE 92 N 0.95 5.06 -0.23 5.43 1.01 -1.26 -2.76 121.20 129.42 3cii s ILE 92 Ca 0.07 -0.33 -0.07 0.00 0.00 0.00 0.00 60.65 60.32 3cii s ILE 92 Cb -0.19 -4.06 -0.03 0.00 0.01 0.00 0.00 42.46 38.18 3cii s ILE 92 CO -0.07 -0.45 0.07 0.54 0.00 0.00 0.00 174.94 175.03 3cii s VAL 93 N 2.19 4.50 0.44 2.92 0.11 -0.70 -4.99 120.40 124.88 3cii s VAL 93 Ca 0.13 -0.12 -0.17 0.00 -2.93 0.00 0.00 61.98 58.89 3cii s VAL 93 Cb -0.17 -3.08 -0.09 0.00 -1.53 0.00 0.00 36.38 31.51 3cii s VAL 93 CO 0.14 0.38 0.90 -1.59 -3.33 0.00 0.00 175.10 171.60 3cii s LYS 94 N 1.20 4.02 -0.57 1.54 -2.85 -1.26 -2.15 119.74 119.67 3cii s LYS 94 Ca 0.05 0.89 -0.21 0.00 -1.00 0.00 0.00 55.97 55.70 3cii s LYS 94 Cb -0.14 -2.23 0.06 0.00 -2.06 0.00 0.00 37.83 33.46 3cii s LYS 94 CO 0.03 -0.09 0.81 -0.46 0.10 0.00 0.00 175.35 175.74 3cii s TRP 95 N -2.34 2.88 -0.14 1.78 -0.00 -0.36 -4.88 118.94 115.87 3cii s TRP 95 Ca 0.58 -0.48 -0.23 0.00 -0.00 0.00 0.00 56.10 55.97 3cii s TRP 95 Cb -0.10 -3.95 -0.03 0.00 -0.00 0.00 0.00 33.47 29.40 3cii s TRP 95 CO 0.23 -1.32 0.72 0.34 -0.00 0.00 0.00 176.95 176.92 3cii s ASP 96 N 3.15 6.89 0.16 5.86 2.15 -1.26 -4.65 116.67 128.97 3cii s ASP 96 Ca 0.20 1.08 0.11 0.00 0.43 0.00 0.00 52.55 54.37 3cii s ASP 96 Cb -0.18 -2.41 0.58 0.00 -0.30 0.00 0.00 42.92 40.61 3cii s ASP 96 CO 0.12 -0.25 1.31 -2.11 -0.17 0.00 0.00 175.17 174.08 3cii n ARG 97 N 4.59 0.07 -0.59 4.34 1.85 -1.26 -1.23 116.66 124.43 3cii n ARG 97 Ca 0.00 0.56 0.10 0.00 -1.00 0.00 0.00 57.85 57.51 3cii n ARG 97 Cb 0.50 -1.74 0.35 0.00 -1.05 0.00 0.00 32.46 30.52 3cii n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3cii n ASP 98 N -1.87 4.67 0.00 2.89 8.00 -1.26 -4.80 116.55 124.18 3cii n ASP 98 Ca -0.01 -2.42 0.00 0.00 0.71 0.00 0.00 54.79 53.07 3cii n ASP 98 Cb 0.03 -0.57 0.00 0.00 -0.02 0.00 0.00 41.12 40.57 3cii n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04