#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ciq s ILE 1 N 0.00 2.61 0.00 2.02 -4.36 -1.26 -5.15 121.20 115.06 3ciq s ILE 1 Ca 0.00 -1.85 0.01 0.00 -0.26 0.00 0.00 60.65 58.55 3ciq s ILE 1 Cb 0.00 -2.25 -0.01 0.00 1.25 0.00 0.00 42.46 41.46 3ciq s ILE 1 CO 0.00 -0.07 -0.05 0.00 0.24 0.00 0.00 174.94 175.06 3ciq s GLN 2 N -2.59 0.38 0.37 0.37 -2.07 -1.26 -4.92 119.66 109.94 3ciq s GLN 2 Ca 0.21 -0.24 0.04 0.00 -1.82 0.00 0.00 55.36 53.54 3ciq s GLN 2 Cb -0.09 -0.33 -0.03 0.00 -1.09 0.00 0.00 33.01 31.47 3ciq s GLN 2 CO 0.11 0.09 0.15 1.03 -1.32 0.00 0.00 175.29 175.35 3ciq s ARG 3 N -0.32 1.82 -0.04 9.60 0.52 -1.26 -5.09 118.95 124.18 3ciq s ARG 3 Ca -0.00 -2.09 -0.30 0.00 -0.52 0.00 0.00 55.73 52.82 3ciq s ARG 3 Cb -0.03 -0.38 -0.04 0.00 0.52 0.00 0.00 34.95 35.03 3ciq s ARG 3 CO -0.00 -0.48 1.19 -0.08 0.02 0.00 0.00 175.30 175.94 3ciq s THR 4 N -3.33 4.26 0.52 0.02 -1.32 -1.26 -4.63 115.64 109.89 3ciq s THR 4 Ca 0.29 1.59 -0.23 0.00 -1.21 0.00 0.00 61.69 62.14 3ciq s THR 4 Cb 0.03 -4.02 -0.06 0.00 -1.51 0.00 0.00 72.50 66.94 3ciq s THR 4 CO 0.17 0.02 1.35 -0.81 -2.21 0.00 0.00 174.62 173.14 3ciq n PRO 5 N 4.95 1.79 -3.85 7.08 -0.04 -1.26 -4.96 135.00 138.71 3ciq n PRO 5 Ca 0.10 0.65 -0.36 0.00 -0.04 0.00 0.00 63.50 63.85 3ciq n PRO 5 Cb 0.46 -2.55 -0.07 0.00 -0.04 0.00 0.00 33.50 31.31 3ciq n PRO 5 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 3ciq s LYS 6 N -2.71 3.69 -0.09 0.54 1.02 0.17 -4.93 119.74 117.43 3ciq s LYS 6 Ca 0.68 -0.17 0.03 0.00 0.02 0.00 0.00 55.97 56.53 3ciq s LYS 6 Cb -0.43 -3.26 0.01 0.00 -0.52 0.00 0.00 37.83 33.63 3ciq s LYS 6 CO 0.52 0.60 -0.18 0.42 -0.92 0.00 0.00 175.35 175.79 3ciq s ILE 7 N -0.52 1.64 -0.16 2.17 1.01 -1.26 -1.34 121.20 122.74 3ciq s ILE 7 Ca 0.12 -0.76 -0.01 0.00 0.00 0.00 0.00 60.65 60.00 3ciq s ILE 7 Cb -0.12 -1.45 -0.01 0.00 0.01 0.00 0.00 42.46 40.89 3ciq s ILE 7 CO 0.02 0.47 -0.12 -1.10 0.00 0.00 0.00 174.94 174.20 3ciq s GLN 8 N 0.60 3.31 -0.22 2.79 -1.52 0.11 -4.97 119.66 119.76 3ciq s GLN 8 Ca -0.14 -0.70 0.01 0.00 -1.95 0.00 0.00 55.36 52.58 3ciq s GLN 8 Cb -0.17 -2.71 0.04 0.00 -0.22 0.00 0.00 33.01 29.96 3ciq s GLN 8 CO 0.05 0.04 -0.14 0.08 -0.25 0.00 0.00 175.29 175.07 3ciq s VAL 9 N 0.79 2.29 0.12 1.09 1.01 -1.26 -0.73 120.40 123.71 3ciq s VAL 9 Ca -0.05 -1.21 -0.12 0.00 0.00 0.00 0.00 61.98 60.60 3ciq s VAL 9 Cb -0.15 -2.15 0.02 0.00 0.00 0.00 0.00 36.38 34.09 3ciq s VAL 9 CO 0.01 0.25 0.31 -0.72 0.00 0.00 0.00 175.10 174.95 3ciq s TYR 10 N 1.23 0.01 0.17 5.22 1.13 -0.93 -4.62 117.35 119.56 3ciq s TYR 10 Ca -0.01 -0.38 -0.10 0.00 -1.41 0.00 0.00 57.07 55.17 3ciq s TYR 10 Cb -0.16 0.10 -0.07 0.00 -1.10 0.00 0.00 41.96 40.73 3ciq s TYR 10 CO -0.08 -0.65 0.49 -1.54 -2.51 0.00 0.00 175.55 171.26 3ciq s SER 11 N -2.85 6.65 0.16 -0.18 1.04 -1.26 -0.01 113.70 117.25 3ciq s SER 11 Ca 0.06 0.87 -0.19 0.00 0.48 0.00 0.00 55.95 57.17 3ciq s SER 11 Cb 0.03 -2.21 0.09 0.00 0.10 0.00 0.00 66.02 64.03 3ciq s SER 11 CO -0.10 0.03 1.65 -0.09 0.98 0.00 0.00 173.24 175.71 3ciq h ARG 12 N 3.02 -0.09 -6.25 4.02 9.65 -1.04 -3.42 114.38 120.27 3ciq h ARG 12 Ca -0.47 0.01 -0.59 0.00 -1.10 0.00 0.00 59.98 57.82 3ciq h ARG 12 Cb 1.18 0.02 -0.12 0.00 -1.39 0.00 0.00 29.97 29.66 3ciq h ARG 12 CO 0.68 -0.06 -0.71 -0.06 2.80 0.00 0.00 179.97 182.62 3ciq s PHE 13 N -6.16 2.51 0.27 2.20 0.40 -1.26 -5.02 117.98 110.91 3ciq s PHE 13 Ca -0.14 -0.27 -0.30 0.00 -0.60 0.00 0.00 56.93 55.61 3ciq s PHE 13 Cb 0.14 -1.12 -0.13 0.00 0.51 0.00 0.00 43.02 42.42 3ciq s PHE 13 CO 0.70 0.65 1.36 -0.35 0.70 0.00 0.00 175.22 178.27 3ciq n PRO 14 N -0.64 2.04 -1.95 0.24 -0.04 -1.26 -4.84 135.00 128.55 3ciq n PRO 14 Ca -0.07 0.72 -0.42 0.00 -0.04 0.00 0.00 63.50 63.70 3ciq n PRO 14 Cb 0.59 -2.35 -0.03 0.00 -0.04 0.00 0.00 33.50 31.68 3ciq n PRO 14 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3ciq s ALA 15 N -0.41 3.63 -0.14 0.55 0.00 -1.26 -5.00 121.76 119.13 3ciq s ALA 15 Ca 0.64 1.08 0.00 0.00 0.00 0.00 0.00 51.96 53.68 3ciq s ALA 15 Cb -0.63 -3.74 0.02 0.00 0.00 0.00 0.00 23.12 18.78 3ciq s ALA 15 CO 0.54 -1.30 -0.13 -1.21 0.00 0.00 0.00 175.76 173.66 3ciq s GLU 16 N 3.55 2.21 0.18 0.00 0.41 -1.26 -5.11 118.70 118.67 3ciq s GLU 16 Ca 0.75 -0.52 -0.33 0.00 -0.41 0.00 0.00 54.97 54.45 3ciq s GLU 16 Cb -0.37 -2.05 -0.13 0.00 -1.78 0.00 0.00 34.13 29.80 3ciq s GLU 16 CO 0.32 -0.24 1.59 0.09 -0.49 0.00 0.00 175.26 176.53 3ciq n ASN 17 N 4.79 3.25 0.00 -0.19 3.02 -1.26 -2.22 115.26 122.65 3ciq n ASN 17 Ca -0.16 1.08 0.00 0.00 -0.03 0.00 0.00 54.58 55.47 3ciq n ASN 17 Cb 0.50 -1.46 0.00 0.00 -0.61 0.00 0.00 39.78 38.21 3ciq n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3ciq n GLY 18 N 3.41 2.65 3.75 7.41 0.00 -0.77 -5.01 105.19 116.63 3ciq n GLY 18 Ca 0.16 -0.15 -0.40 0.00 0.00 0.00 0.00 46.02 45.64 3ciq n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3ciq s LYS 19 N 0.00 4.45 0.55 1.61 1.02 -0.94 -4.91 119.74 121.52 3ciq s LYS 19 Ca 0.00 0.99 -0.21 0.00 0.02 0.00 0.00 55.97 56.77 3ciq s LYS 19 Cb 0.00 -3.35 -0.05 0.00 -0.52 0.00 0.00 37.83 33.91 3ciq s LYS 19 CO 0.00 0.32 1.30 0.45 -0.92 0.00 0.00 175.35 176.50 3ciq n SER 20 N 2.70 2.40 -2.45 2.83 2.88 -1.26 -4.18 113.62 116.54 3ciq n SER 20 Ca -0.04 0.96 -0.08 0.00 -1.33 0.00 0.00 58.87 58.38 3ciq n SER 20 Cb 0.50 -1.55 0.01 0.00 -0.75 0.00 0.00 64.21 62.43 3ciq n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 3ciq n ASN 21 N -0.94 -1.66 -4.23 -3.46 2.85 0.14 -4.97 115.26 103.00 3ciq n ASN 21 Ca 0.11 -2.32 -0.25 0.00 -0.11 0.00 0.00 54.58 52.01 3ciq n ASN 21 Cb 0.45 2.81 -0.14 0.00 1.24 0.00 0.00 39.78 44.13 3ciq n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3ciq s PHE 22 N -3.55 1.72 -0.19 1.20 0.40 -1.26 -0.44 117.98 115.85 3ciq s PHE 22 Ca 0.15 -0.36 -0.05 0.00 -0.60 0.00 0.00 56.93 56.06 3ciq s PHE 22 Cb -0.03 -1.04 -0.03 0.00 0.51 0.00 0.00 43.02 42.43 3ciq s PHE 22 CO 0.11 0.06 0.01 -1.17 0.70 0.00 0.00 175.22 174.93 3ciq s LEU 23 N -1.04 3.36 -0.10 -0.37 2.96 -0.07 -0.32 118.68 123.10 3ciq s LEU 23 Ca 0.07 -0.14 -0.03 0.00 -0.22 0.00 0.00 54.13 53.80 3ciq s LEU 23 Cb -0.08 -1.85 -0.03 0.00 0.50 0.00 0.00 46.19 44.72 3ciq s LEU 23 CO 0.01 0.10 0.04 0.20 -1.32 0.00 0.00 176.35 175.37 3ciq s ASN 24 N 0.81 5.52 -0.23 3.68 0.01 0.99 -2.29 114.94 123.43 3ciq s ASN 24 Ca 0.01 0.22 0.00 0.00 -0.71 0.00 0.00 52.86 52.38 3ciq s ASN 24 Cb -0.14 -1.63 0.06 0.00 0.41 0.00 0.00 41.25 39.95 3ciq s ASN 24 CO 0.02 0.38 -0.03 0.00 -1.51 0.00 0.00 177.10 175.96 3ciq s TYR 26 N 1.48 3.25 -0.09 0.00 5.04 0.10 -0.49 117.35 126.63 3ciq s TYR 26 Ca -0.04 0.29 0.03 0.00 -2.44 0.00 0.00 57.07 54.90 3ciq s TYR 26 Cb -0.18 -2.47 -0.01 0.00 0.35 0.00 0.00 41.96 39.64 3ciq s TYR 26 CO -0.07 -0.17 -0.19 0.08 -1.34 0.00 0.00 175.55 173.86 3ciq s VAL 27 N 1.85 2.53 0.01 3.14 1.01 -0.12 -0.71 120.40 128.10 3ciq s VAL 27 Ca 0.11 -0.87 0.01 0.00 0.00 0.00 0.00 61.98 61.23 3ciq s VAL 27 Cb -0.16 -2.00 -0.01 0.00 0.00 0.00 0.00 36.38 34.22 3ciq s VAL 27 CO 0.10 0.55 -0.03 -0.94 0.00 0.00 0.00 175.10 174.78 3ciq s SER 28 N 0.09 0.36 0.00 3.32 1.04 -0.45 -1.38 113.70 116.68 3ciq s SER 28 Ca -0.09 -0.18 0.00 0.00 0.48 0.00 0.00 55.95 56.17 3ciq s SER 28 Cb -0.15 -0.01 0.00 0.00 0.10 0.00 0.00 66.02 65.96 3ciq s SER 28 CO 0.06 -0.05 0.00 0.61 0.98 0.00 0.00 173.24 174.84 3ciq n GLY 29 N 2.61 0.90 3.46 7.32 0.00 -0.75 0.44 105.19 119.18 3ciq n GLY 29 Ca -0.15 -0.54 -0.31 0.00 0.00 0.00 0.00 46.02 45.02 3ciq n GLY 29 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3ciq s PHE 30 N -1.87 2.56 -0.25 1.61 0.40 -1.26 -0.71 117.98 118.46 3ciq s PHE 30 Ca 0.00 -0.25 -0.07 0.00 -0.60 0.00 0.00 56.93 56.01 3ciq s PHE 30 Cb 0.00 -1.45 0.01 0.00 0.51 0.00 0.00 43.02 42.09 3ciq s PHE 30 CO 0.00 0.28 0.17 0.72 0.70 0.00 0.00 175.22 177.09 3ciq n HIS 31 N 1.43 -2.63 0.75 0.36 8.25 -0.46 -4.81 115.22 118.12 3ciq n HIS 31 Ca -0.16 1.14 0.00 0.00 -0.26 0.00 0.00 57.72 58.44 3ciq n HIS 31 Cb 0.52 -2.92 0.00 0.00 1.12 0.00 0.00 29.99 28.72 3ciq n HIS 31 CO 0.00 0.00 0.00 -0.35 0.64 0.00 0.00 176.34 176.63 3ciq n PRO 32 N 0.62 0.75 -1.45 -0.41 -0.04 -1.26 -4.87 135.00 128.34 3ciq n PRO 32 Ca 0.01 0.00 -0.20 0.00 -0.04 0.00 0.00 63.50 63.27 3ciq n PRO 32 Cb 0.30 -1.32 -0.21 0.00 -0.04 0.00 0.00 33.50 32.23 3ciq n PRO 32 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 3ciq n SER 33 N 0.24 -1.51 -3.92 3.54 3.41 -1.26 -1.37 113.62 112.75 3ciq n SER 33 Ca 0.00 -0.62 -0.31 0.00 -0.26 0.00 0.00 58.87 57.69 3ciq n SER 33 Cb 0.23 -0.53 0.02 0.00 -0.26 0.00 0.00 64.21 63.67 3ciq n SER 33 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 3ciq n ASP 34 N 5.39 -4.66 -4.71 4.04 9.92 -1.26 -4.82 116.55 120.46 3ciq n ASP 34 Ca 0.62 -0.78 -0.43 0.00 -0.53 0.00 0.00 54.79 53.66 3ciq n ASP 34 Cb 0.17 -3.73 -0.03 0.00 -0.64 0.00 0.00 41.12 36.89 3ciq n ASP 34 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 3ciq n ILE 35 N -4.62 0.34 -3.63 0.53 3.06 -0.47 -4.98 119.36 109.59 3ciq n ILE 35 Ca 0.05 -0.09 -0.38 0.00 -2.50 0.00 0.00 62.75 59.83 3ciq n ILE 35 Cb 0.52 -1.80 -0.11 0.00 0.54 0.00 0.00 39.64 38.79 3ciq n ILE 35 CO 0.00 0.00 0.00 -1.61 -2.50 0.00 0.00 176.55 172.44 3ciq s GLU 36 N 0.53 3.90 -0.09 9.51 2.02 -0.85 -4.99 118.70 128.74 3ciq s GLU 36 Ca 0.73 -0.35 0.03 0.00 0.02 0.00 0.00 54.97 55.40 3ciq s GLU 36 Cb -0.57 -3.59 0.01 0.00 0.10 0.00 0.00 34.13 30.08 3ciq s GLU 36 CO 0.39 -0.17 -0.19 0.08 0.02 0.00 0.00 175.26 175.40 3ciq s VAL 37 N 1.69 1.65 0.06 2.63 1.01 -1.26 -0.19 120.40 126.00 3ciq s VAL 37 Ca 0.07 -0.78 0.06 0.00 0.00 0.00 0.00 61.98 61.34 3ciq s VAL 37 Cb -0.16 -1.46 -0.03 0.00 0.00 0.00 0.00 36.38 34.74 3ciq s VAL 37 CO 0.09 0.47 -0.17 -1.81 0.00 0.00 0.00 175.10 173.68 3ciq s ASP 38 N 0.55 2.06 -0.15 3.32 1.01 0.34 -5.00 116.67 118.80 3ciq s ASP 38 Ca -0.16 -0.56 -0.06 0.00 0.71 0.00 0.00 52.55 52.48 3ciq s ASP 38 Cb -0.17 -0.12 -0.04 0.00 1.01 0.00 0.00 42.92 43.60 3ciq s ASP 38 CO 0.06 0.04 0.06 -0.76 0.21 0.00 0.00 175.17 174.78 3ciq s LEU 39 N -1.46 3.86 -0.09 1.23 1.43 -1.26 -0.10 118.68 122.28 3ciq s LEU 39 Ca 0.03 0.16 0.01 0.00 -1.03 0.00 0.00 54.13 53.31 3ciq s LEU 39 Cb -0.09 -1.95 -0.02 0.00 0.03 0.00 0.00 46.19 44.16 3ciq s LEU 39 CO 0.02 0.27 -0.11 -0.76 0.23 0.00 0.00 176.35 176.00 3ciq s LEU 40 N -0.19 2.88 -0.30 1.79 1.43 0.45 -0.63 118.68 124.11 3ciq s LEU 40 Ca 0.07 -0.19 -0.00 0.00 -1.03 0.00 0.00 54.13 52.99 3ciq s LEU 40 Cb -0.12 -1.63 0.06 0.00 0.03 0.00 0.00 46.19 44.53 3ciq s LEU 40 CO 0.01 0.28 -0.01 -0.75 0.23 0.00 0.00 176.35 176.11 3ciq s LYS 41 N -0.31 2.27 -1.32 1.70 2.20 0.10 -1.99 119.74 122.39 3ciq s LYS 41 Ca 0.03 -1.38 -0.01 0.00 -0.36 0.00 0.00 55.97 54.25 3ciq s LYS 41 Cb -0.13 -3.13 0.01 0.00 -1.51 0.00 0.00 37.83 33.07 3ciq s LYS 41 CO 0.03 -0.66 0.76 0.09 -0.36 0.00 0.00 175.35 175.20 3ciq n ASN 42 N 4.54 -1.66 -2.33 1.43 3.02 0.07 -2.33 115.26 118.00 3ciq n ASN 42 Ca -0.11 -0.79 -0.17 0.00 -0.03 0.00 0.00 54.58 53.48 3ciq n ASN 42 Cb 0.43 -4.15 0.03 0.00 -0.61 0.00 0.00 39.78 35.48 3ciq n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3ciq n GLY 43 N -1.56 -0.21 2.76 7.41 0.00 -1.26 -5.01 105.19 107.32 3ciq n GLY 43 Ca -0.26 -0.10 -0.16 0.00 0.00 0.00 0.00 46.02 45.50 3ciq n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3ciq s GLU 44 N -5.43 -0.04 -0.09 1.61 2.56 -0.98 -5.11 118.70 111.22 3ciq s GLU 44 Ca 0.24 0.21 -0.29 0.00 0.00 0.00 0.00 54.97 55.12 3ciq s GLU 44 Cb -0.11 -0.29 -0.05 0.00 2.00 0.00 0.00 34.13 35.68 3ciq s GLU 44 CO 0.30 -0.19 1.75 0.50 -0.56 0.00 0.00 175.26 177.05 3ciq s ARG 45 N 1.20 4.01 0.05 4.30 3.52 -1.26 0.01 118.95 130.78 3ciq s ARG 45 Ca -0.07 2.14 -0.31 0.00 -0.13 0.00 0.00 55.73 57.36 3ciq s ARG 45 Cb -0.13 -4.06 -0.06 0.00 -1.56 0.00 0.00 34.95 29.14 3ciq s ARG 45 CO -0.03 -1.06 1.34 0.42 -0.81 0.00 0.00 175.30 175.17 3ciq s ILE 46 N 4.69 3.67 -0.05 4.11 1.01 0.20 -4.91 121.20 129.92 3ciq s ILE 46 Ca 0.78 1.14 -0.15 0.00 0.00 0.00 0.00 60.65 62.42 3ciq s ILE 46 Cb -0.33 -3.73 -0.10 0.00 0.01 0.00 0.00 42.46 38.31 3ciq s ILE 46 CO 0.32 0.05 0.63 -0.08 0.00 0.00 0.00 174.94 175.86 3ciq h GLU 47 N 7.25 -0.37 -4.60 2.79 4.81 -1.92 -3.39 114.58 119.15 3ciq h GLU 47 Ca -0.40 0.03 -0.71 0.00 -0.13 0.00 0.00 59.36 58.15 3ciq h GLU 47 Cb 1.20 0.08 -0.08 0.00 0.63 0.00 0.00 28.75 30.58 3ciq h GLU 47 CO 0.87 -0.14 2.57 1.63 -0.73 0.00 0.00 179.01 183.21 3ciq n LYS 48 N -5.03 3.09 -4.09 1.92 5.02 -1.26 -4.93 118.16 112.88 3ciq n LYS 48 Ca -0.06 -3.02 -0.32 0.00 -2.02 0.00 0.00 58.31 52.89 3ciq n LYS 48 Cb 0.21 -3.30 -0.07 0.00 -0.02 0.00 0.00 35.03 31.85 3ciq n LYS 48 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 3ciq s VAL 49 N 3.08 4.57 0.25 -0.18 -7.23 -1.26 -4.70 120.40 114.92 3ciq s VAL 49 Ca 0.48 -0.62 0.10 0.00 -1.81 0.00 0.00 61.98 60.13 3ciq s VAL 49 Cb 0.09 -3.15 -0.05 0.00 0.56 0.00 0.00 36.38 33.83 3ciq s VAL 49 CO -0.02 0.23 -0.16 -1.61 -0.31 0.00 0.00 175.10 173.23 3ciq s GLU 50 N -2.08 1.51 0.02 4.82 2.02 0.33 -4.98 118.70 120.35 3ciq s GLU 50 Ca 0.26 -1.69 -0.02 0.00 0.02 0.00 0.00 54.97 53.54 3ciq s GLU 50 Cb -0.12 -1.42 -0.02 0.00 0.10 0.00 0.00 34.13 32.67 3ciq s GLU 50 CO 0.18 0.23 0.00 -3.38 0.02 0.00 0.00 175.26 172.32 3ciq s HIS 51 N -2.77 0.23 1.07 1.61 -3.43 -1.26 -0.17 115.29 110.57 3ciq s HIS 51 Ca 0.27 -0.48 -0.15 0.00 -0.80 0.00 0.00 55.06 53.89 3ciq s HIS 51 Cb -0.02 -0.17 0.22 0.00 -1.43 0.00 0.00 32.58 31.18 3ciq s HIS 51 CO 0.11 -0.22 1.11 -1.54 -2.00 0.00 0.00 174.74 172.20 3ciq s SER 52 N -1.54 2.08 0.81 7.38 1.04 0.55 -5.00 113.70 119.01 3ciq s SER 52 Ca -0.14 0.92 -0.12 0.00 0.48 0.00 0.00 55.95 57.09 3ciq s SER 52 Cb -0.08 -1.41 0.08 0.00 0.10 0.00 0.00 66.02 64.71 3ciq s SER 52 CO -0.01 -3.44 1.16 -1.81 0.98 0.00 0.00 173.24 170.12 3ciq s ASP 53 N -3.72 3.79 -0.14 7.02 1.01 -1.26 -4.70 116.67 118.66 3ciq s ASP 53 Ca 0.67 2.17 -0.22 0.00 0.71 0.00 0.00 52.55 55.88 3ciq s ASP 53 Cb -0.15 -2.57 -0.03 0.00 1.01 0.00 0.00 42.92 41.19 3ciq s ASP 53 CO 0.56 -2.53 0.67 -0.22 0.21 0.00 0.00 175.17 173.87 3ciq s LEU 54 N -5.87 4.22 -0.08 1.23 2.96 -1.26 -4.61 118.68 115.27 3ciq s LEU 54 Ca 0.68 1.01 -0.08 0.00 -0.22 0.00 0.00 54.13 55.53 3ciq s LEU 54 Cb -0.24 -3.00 -0.04 0.00 0.50 0.00 0.00 46.19 43.41 3ciq s LEU 54 CO 0.52 -0.21 0.20 -0.44 -1.32 0.00 0.00 176.35 175.10 3ciq s SER 55 N 1.00 6.47 0.10 3.68 0.01 -0.26 -4.99 113.70 119.71 3ciq s SER 55 Ca 0.33 0.56 -0.10 0.00 1.31 0.00 0.00 55.95 58.05 3ciq s SER 55 Cb -0.17 -2.10 0.01 0.00 0.21 0.00 0.00 66.02 63.97 3ciq s SER 55 CO 0.13 0.37 0.23 0.72 0.41 0.00 0.00 173.24 175.11 3ciq s PHE 56 N -1.08 0.07 0.48 2.43 -0.12 -1.26 -1.06 117.98 117.43 3ciq s PHE 56 Ca 0.19 -0.48 0.04 0.00 -0.05 0.00 0.00 56.93 56.63 3ciq s PHE 56 Cb -0.13 0.01 -0.03 0.00 -0.63 0.00 0.00 43.02 42.24 3ciq s PHE 56 CO 0.08 -0.58 0.06 -1.54 -0.05 0.00 0.00 175.22 173.19 3ciq s SER 57 N -2.84 4.14 0.37 1.98 1.04 -0.79 -5.00 113.70 112.60 3ciq s SER 57 Ca 0.04 -1.47 0.17 0.00 0.48 0.00 0.00 55.95 55.17 3ciq s SER 57 Cb 0.04 0.15 1.11 0.00 0.10 0.00 0.00 66.02 67.42 3ciq s SER 57 CO -0.11 -0.73 1.71 0.11 0.98 0.00 0.00 173.24 175.19 3ciq h LYS 58 N 1.42 0.35 -0.11 4.02 1.57 -2.03 0.39 116.57 122.18 3ciq h LYS 58 Ca -0.43 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.33 3ciq h LYS 58 Cb 1.29 -0.08 0.00 0.00 0.08 0.00 0.00 32.23 33.52 3ciq h LYS 58 CO 0.74 0.23 0.00 -0.40 -0.57 0.00 0.00 179.45 179.45 3ciq n ASP 59 N -4.80 0.89 -1.86 0.86 5.75 -1.26 -4.91 116.55 111.22 3ciq n ASP 59 Ca 0.29 -1.70 -0.17 0.00 -0.01 0.00 0.00 54.79 53.21 3ciq n ASP 59 Cb 0.97 -0.07 -0.01 0.00 -1.03 0.00 0.00 41.12 40.97 3ciq n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3ciq n TRP 60 N -0.14 -0.75 -2.43 2.11 7.02 0.14 -4.53 117.44 118.86 3ciq n TRP 60 Ca 0.12 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.24 3ciq n TRP 60 Cb 0.19 -3.34 -0.03 0.00 -2.42 0.00 0.00 31.31 25.70 3ciq n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3ciq s SER 61 N -2.28 6.55 0.06 -0.99 1.04 -1.26 -1.35 113.70 115.47 3ciq s SER 61 Ca 0.00 2.15 -0.04 0.00 0.48 0.00 0.00 55.95 58.54 3ciq s SER 61 Cb 0.00 -2.59 -0.02 0.00 0.10 0.00 0.00 66.02 63.50 3ciq s SER 61 CO 0.00 -0.64 0.06 0.72 0.98 0.00 0.00 173.24 174.36 3ciq s PHE 62 N -1.60 0.34 0.08 5.02 -0.71 0.11 -1.88 117.98 119.34 3ciq s PHE 62 Ca 0.59 -0.80 -0.04 0.00 -1.04 0.00 0.00 56.93 55.65 3ciq s PHE 62 Cb -0.25 -0.24 -0.03 0.00 -1.21 0.00 0.00 43.02 41.30 3ciq s PHE 62 CO 0.31 -0.42 0.07 1.52 -1.34 0.00 0.00 175.22 175.36 3ciq s TYR 63 N -3.56 0.47 -0.28 3.49 -0.85 -0.23 -1.82 117.35 114.58 3ciq s TYR 63 Ca 0.03 -0.94 -0.25 0.00 -0.52 0.00 0.00 57.07 55.39 3ciq s TYR 63 Cb 0.05 -0.29 0.13 0.00 0.38 0.00 0.00 41.96 42.23 3ciq s TYR 63 CO -0.09 -0.48 1.07 -1.17 -1.52 0.00 0.00 175.55 173.36 3ciq s LEU 64 N -2.93 -0.41 -0.13 -3.49 2.96 -0.48 -1.11 118.68 113.09 3ciq s LEU 64 Ca 0.10 0.78 0.03 0.00 -0.22 0.00 0.00 54.13 54.82 3ciq s LEU 64 Cb 0.07 1.81 0.01 0.00 0.50 0.00 0.00 46.19 48.57 3ciq s LEU 64 CO -0.07 -0.14 -0.22 -0.22 -1.32 0.00 0.00 176.35 174.37 3ciq s LEU 65 N 0.16 2.08 -0.09 -0.68 2.96 -1.26 -0.95 118.68 120.91 3ciq s LEU 65 Ca 0.03 -0.59 -0.01 0.00 -0.22 0.00 0.00 54.13 53.35 3ciq s LEU 65 Cb -0.05 -1.42 -0.03 0.00 0.50 0.00 0.00 46.19 45.19 3ciq s LEU 65 CO -0.07 0.09 -0.02 -0.31 -1.32 0.00 0.00 176.35 174.72 3ciq s TYR 66 N 0.75 3.07 0.03 5.38 1.51 0.36 -0.33 117.35 128.12 3ciq s TYR 66 Ca -0.09 0.09 -0.18 0.00 -1.01 0.00 0.00 57.07 55.88 3ciq s TYR 66 Cb -0.16 -1.78 0.03 0.00 -0.11 0.00 0.00 41.96 39.94 3ciq s TYR 66 CO -0.00 0.37 0.39 1.52 -1.11 0.00 0.00 175.55 176.72 3ciq s TYR 67 N -0.71 -0.25 -0.06 2.71 1.13 0.77 0.59 117.35 121.52 3ciq s TYR 67 Ca 0.11 0.26 -0.13 0.00 -1.41 0.00 0.00 57.07 55.89 3ciq s TYR 67 Cb -0.12 0.19 0.03 0.00 -1.10 0.00 0.00 41.96 40.96 3ciq s TYR 67 CO 0.02 -0.53 0.32 -0.08 -2.51 0.00 0.00 175.55 172.77 3ciq s THR 68 N -2.18 0.03 0.13 -3.49 -1.32 -0.97 -0.51 115.64 107.33 3ciq s THR 68 Ca -0.07 -0.27 -0.30 0.00 -1.21 0.00 0.00 61.69 59.84 3ciq s THR 68 Cb -0.02 -0.55 -0.07 0.00 -1.51 0.00 0.00 72.50 70.36 3ciq s THR 68 CO -0.00 -0.15 1.10 -0.70 -2.21 0.00 0.00 174.62 172.66 3ciq s GLU 69 N -0.66 4.56 0.12 7.08 2.12 -1.26 -0.89 118.70 129.77 3ciq s GLU 69 Ca -0.08 1.68 -0.17 0.00 0.36 0.00 0.00 54.97 56.76 3ciq s GLU 69 Cb -0.04 -3.32 0.04 0.00 0.26 0.00 0.00 34.13 31.07 3ciq s GLU 69 CO 0.03 0.00 0.43 -0.59 -0.54 0.00 0.00 175.26 174.58 3ciq s PHE 70 N 0.19 -0.25 -0.29 5.30 -0.71 0.41 -4.94 117.98 117.70 3ciq s PHE 70 Ca 0.51 -0.03 -0.01 0.00 -1.04 0.00 0.00 56.93 56.37 3ciq s PHE 70 Cb -0.28 0.29 0.05 0.00 -1.21 0.00 0.00 43.02 41.87 3ciq s PHE 70 CO 0.32 -0.71 -0.03 0.95 -1.34 0.00 0.00 175.22 174.42 3ciq s THR 71 N -3.67 2.81 0.35 -4.49 -4.23 -1.26 0.24 115.64 105.39 3ciq s THR 71 Ca 0.02 -1.41 -0.28 0.00 -1.18 0.00 0.00 61.69 58.83 3ciq s THR 71 Cb 0.01 -2.61 -0.11 0.00 1.34 0.00 0.00 72.50 71.14 3ciq s THR 71 CO -0.11 -0.07 1.39 -2.16 -0.54 0.00 0.00 174.62 173.13 3ciq s PRO 72 N 1.23 4.25 0.22 3.99 0.04 -1.26 -4.82 135.00 138.64 3ciq s PRO 72 Ca -0.06 2.37 0.09 0.00 0.04 0.00 0.00 61.00 63.45 3ciq s PRO 72 Cb -0.20 -3.03 -0.05 0.00 0.04 0.00 0.00 34.50 31.27 3ciq s PRO 72 CO -0.02 -0.34 -0.16 0.95 0.04 0.00 0.00 177.00 177.46 3ciq s THR 73 N -1.13 1.94 0.36 1.26 -4.23 -1.26 -1.85 115.64 110.73 3ciq s THR 73 Ca 0.51 -2.22 0.12 0.00 -1.18 0.00 0.00 61.69 58.91 3ciq s THR 73 Cb -0.43 -2.08 0.34 0.00 1.34 0.00 0.00 72.50 71.67 3ciq s THR 73 CO 0.57 -0.50 1.83 -0.33 -0.54 0.00 0.00 174.62 175.65 3ciq h GLU 74 N 2.58 0.59 0.00 3.99 5.08 -1.98 -3.00 114.58 121.84 3ciq h GLU 74 Ca -0.39 -0.04 -0.04 0.00 -1.00 0.00 0.00 59.36 57.89 3ciq h GLU 74 Cb 1.23 -0.13 -0.01 0.00 0.50 0.00 0.00 28.75 30.34 3ciq h GLU 74 CO 0.60 0.39 -1.75 1.63 -1.00 0.00 0.00 179.01 178.87 3ciq n LYS 75 N -4.61 0.65 -2.35 2.33 5.02 -1.26 -4.93 118.16 113.00 3ciq n LYS 75 Ca 0.21 -0.08 -0.42 0.00 -2.02 0.00 0.00 58.31 56.00 3ciq n LYS 75 Cb 0.61 -1.61 -0.03 0.00 -0.02 0.00 0.00 35.03 33.98 3ciq n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3ciq s ASP 76 N -4.89 6.97 -0.10 4.39 1.01 -1.13 -5.02 116.67 117.89 3ciq s ASP 76 Ca -0.06 1.99 -0.13 0.00 0.71 0.00 0.00 52.55 55.06 3ciq s ASP 76 Cb 0.12 -2.56 -0.05 0.00 1.01 0.00 0.00 42.92 41.44 3ciq s ASP 76 CO 0.87 -0.62 0.31 -1.61 0.21 0.00 0.00 175.17 174.33 3ciq s GLU 77 N 2.04 4.01 0.06 8.23 0.41 -1.26 -4.78 118.70 127.41 3ciq s GLU 77 Ca 0.60 0.18 0.08 0.00 -0.41 0.00 0.00 54.97 55.42 3ciq s GLU 77 Cb -0.29 -3.32 -0.03 0.00 -1.78 0.00 0.00 34.13 28.71 3ciq s GLU 77 CO 0.25 0.47 -0.22 0.71 -0.49 0.00 0.00 175.26 175.98 3ciq s TYR 78 N -0.27 1.96 0.17 1.61 1.51 -1.26 -0.75 117.35 120.31 3ciq s TYR 78 Ca 0.19 -0.39 -0.14 0.00 -1.01 0.00 0.00 57.07 55.72 3ciq s TYR 78 Cb -0.14 -1.15 0.02 0.00 -0.11 0.00 0.00 41.96 40.58 3ciq s TYR 78 CO 0.07 0.13 0.40 0.00 -1.11 0.00 0.00 175.55 175.05 3ciq s ALA 79 N -0.87 -0.58 -0.13 3.71 0.00 -0.84 0.06 121.76 123.10 3ciq s ALA 79 Ca 0.09 -0.44 0.01 0.00 0.00 0.00 0.00 51.96 51.62 3ciq s ALA 79 Cb -0.09 0.80 -0.01 0.00 0.00 0.00 0.00 23.12 23.82 3ciq s ALA 79 CO 0.02 -0.71 -0.17 0.00 0.00 0.00 0.00 175.76 174.91 3ciq s ARG 81 N 0.54 3.24 -0.09 0.00 3.52 0.85 -1.01 118.95 126.00 3ciq s ARG 81 Ca -0.11 -0.66 0.02 0.00 -0.13 0.00 0.00 55.73 54.86 3ciq s ARG 81 Cb -0.16 -2.62 0.01 0.00 -1.56 0.00 0.00 34.95 30.61 3ciq s ARG 81 CO 0.04 0.31 -0.15 0.08 -0.81 0.00 0.00 175.30 174.77 3ciq s VAL 82 N 0.10 1.43 -0.14 7.11 1.01 -0.67 -0.50 120.40 128.74 3ciq s VAL 82 Ca -0.05 -0.63 -0.03 0.00 0.00 0.00 0.00 61.98 61.27 3ciq s VAL 82 Cb -0.15 -1.29 -0.03 0.00 0.00 0.00 0.00 36.38 34.92 3ciq s VAL 82 CO 0.04 0.42 -0.05 0.20 0.00 0.00 0.00 175.10 175.72 3ciq s ASN 83 N 0.71 4.73 0.01 3.32 0.01 0.74 -2.72 114.94 121.73 3ciq s ASN 83 Ca -0.13 -0.12 -0.20 0.00 -0.71 0.00 0.00 52.86 51.70 3ciq s ASN 83 Cb -0.16 -1.66 0.04 0.00 0.41 0.00 0.00 41.25 39.88 3ciq s ASN 83 CO 0.03 0.21 0.44 -2.28 -1.51 0.00 0.00 177.10 173.99 3ciq s HIS 84 N 0.12 -0.33 0.47 2.20 2.46 -1.26 -2.00 115.29 116.94 3ciq s HIS 84 Ca -0.02 0.45 0.35 0.00 0.47 0.00 0.00 55.06 56.32 3ciq s HIS 84 Cb -0.14 0.23 1.85 0.00 -0.13 0.00 0.00 32.58 34.39 3ciq s HIS 84 CO 0.03 -0.53 2.19 -0.39 -2.47 0.00 0.00 174.74 173.57 3ciq h VAL 85 N 3.26 0.24 0.00 0.89 -1.51 -1.94 -0.75 116.25 116.43 3ciq h VAL 85 Ca -0.30 -0.27 -0.02 0.00 -1.23 0.00 0.00 66.70 64.89 3ciq h VAL 85 Cb 1.18 1.21 -0.00 0.00 -2.13 0.00 0.00 31.29 31.55 3ciq h VAL 85 CO 0.41 0.04 -0.09 0.71 -1.23 0.00 0.00 177.57 177.41 3ciq h THR 86 N 0.00 0.17 -3.82 7.19 1.35 -1.96 -3.44 112.91 112.40 3ciq h THR 86 Ca -0.00 -1.13 -0.65 0.00 -0.55 0.00 0.00 66.41 64.08 3ciq h THR 86 Cb 0.20 1.98 -0.18 0.00 -1.73 0.00 0.00 68.15 68.42 3ciq h THR 86 CO 0.00 0.09 -0.53 -0.76 -0.25 0.00 0.00 175.52 174.08 3ciq s LEU 87 N -6.28 4.03 0.08 3.87 1.43 -0.29 -4.96 118.68 116.56 3ciq s LEU 87 Ca 0.05 -0.13 -0.14 0.00 -1.03 0.00 0.00 54.13 52.88 3ciq s LEU 87 Cb 0.06 -2.09 -0.17 0.00 0.03 0.00 0.00 46.19 44.02 3ciq s LEU 87 CO 0.66 -0.09 1.27 0.77 0.23 0.00 0.00 176.35 179.19 3ciq h SER 88 N 8.37 0.86 -3.21 2.29 4.64 -1.85 -3.42 113.55 121.24 3ciq h SER 88 Ca -0.35 -0.65 -0.67 0.00 -0.47 0.00 0.00 61.79 59.66 3ciq h SER 88 Cb 1.18 -0.26 -0.12 0.00 -0.31 0.00 0.00 62.40 62.89 3ciq h SER 88 CO 0.57 1.38 -0.60 -1.10 -0.87 0.00 0.00 176.83 176.21 3ciq s GLN 89 N -3.66 2.99 0.30 4.77 -1.52 -1.26 -5.09 119.66 116.19 3ciq s GLN 89 Ca -0.11 -0.48 -0.30 0.00 -1.95 0.00 0.00 55.36 52.53 3ciq s GLN 89 Cb 0.08 -2.81 -0.11 0.00 -0.22 0.00 0.00 33.01 29.95 3ciq s GLN 89 CO 0.89 0.66 1.53 -1.25 -0.25 0.00 0.00 175.29 176.87 3ciq s PRO 90 N -1.41 4.16 -0.17 2.91 0.04 -1.26 -4.96 135.00 134.31 3ciq s PRO 90 Ca 0.19 2.51 -0.14 0.00 0.04 0.00 0.00 61.00 63.59 3ciq s PRO 90 Cb -0.12 -3.03 -0.04 0.00 0.04 0.00 0.00 34.50 31.35 3ciq s PRO 90 CO 0.09 -0.55 0.32 0.21 0.04 0.00 0.00 177.00 177.11 3ciq s LYS 91 N -0.84 4.25 -0.18 4.56 2.20 -1.10 -4.96 119.74 123.67 3ciq s LYS 91 Ca 0.60 0.14 -0.00 0.00 -0.36 0.00 0.00 55.97 56.34 3ciq s LYS 91 Cb -0.46 -3.45 0.01 0.00 -1.51 0.00 0.00 37.83 32.42 3ciq s LYS 91 CO 0.50 0.18 -0.16 0.42 -0.36 0.00 0.00 175.35 175.93 3ciq s ILE 92 N 0.64 2.42 -0.28 5.43 1.01 -1.26 -1.67 121.20 127.49 3ciq s ILE 92 Ca 0.18 -0.82 -0.06 0.00 0.00 0.00 0.00 60.65 59.94 3ciq s ILE 92 Cb -0.13 -2.04 0.01 0.00 0.01 0.00 0.00 42.46 40.31 3ciq s ILE 92 CO 0.05 0.51 0.05 -0.69 0.00 0.00 0.00 174.94 174.86 3ciq s VAL 93 N 1.23 3.75 0.56 2.92 1.01 -0.18 -4.96 120.40 124.73 3ciq s VAL 93 Ca 0.03 -0.72 -0.18 0.00 0.00 0.00 0.00 61.98 61.11 3ciq s VAL 93 Cb -0.14 -2.91 -0.05 0.00 0.00 0.00 0.00 36.38 33.28 3ciq s VAL 93 CO -0.08 0.13 1.09 -0.54 0.00 0.00 0.00 175.10 175.70 3ciq s LYS 94 N 1.47 3.36 -0.22 2.72 1.02 -1.26 -0.67 119.74 126.15 3ciq s LYS 94 Ca 0.02 1.45 -0.19 0.00 0.02 0.00 0.00 55.97 57.27 3ciq s LYS 94 Cb -0.17 -2.02 -0.03 0.00 -0.52 0.00 0.00 37.83 35.09 3ciq s LYS 94 CO 0.01 -0.81 0.55 -0.46 -0.92 0.00 0.00 175.35 173.72 3ciq s TRP 95 N -2.03 3.33 -0.13 3.18 -0.00 0.11 -4.87 118.94 118.53 3ciq s TRP 95 Ca 0.69 0.78 0.00 0.00 -0.00 0.00 0.00 56.10 57.57 3ciq s TRP 95 Cb -0.20 -2.73 -0.01 0.00 -0.00 0.00 0.00 33.47 30.52 3ciq s TRP 95 CO 0.29 -0.19 -0.14 0.34 -0.00 0.00 0.00 176.95 177.26 3ciq s ASP 96 N 1.30 3.97 0.29 5.86 2.15 -1.26 -4.72 116.67 124.26 3ciq s ASP 96 Ca 0.25 -0.34 0.12 0.00 0.43 0.00 0.00 52.55 53.00 3ciq s ASP 96 Cb -0.16 -1.60 0.40 0.00 -0.30 0.00 0.00 42.92 41.27 3ciq s ASP 96 CO 0.09 0.16 1.63 0.03 -0.17 0.00 0.00 175.17 176.92 3ciq h ARG 97 N 6.71 0.00 0.00 4.34 3.08 -1.97 -3.48 114.38 123.06 3ciq h ARG 97 Ca -0.25 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.80 3ciq h ARG 97 Cb 1.21 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.26 3ciq h ARG 97 CO 0.55 0.58 0.00 -0.25 -1.07 0.00 0.00 179.97 179.78