#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 0.70 -0.29 2.02 1.10 -1.26 -5.13 121.20 118.34 3ciq s ILE 1 Ca 0.00 -0.22 -0.10 0.00 -0.51 0.00 0.00 60.65 59.83 3ciq s ILE 1 Cb 0.00 -0.70 -0.02 0.00 0.15 0.00 0.00 42.46 41.89 3ciq s ILE 1 CO 0.00 0.26 0.15 -1.58 -2.11 0.00 0.00 174.94 171.66 3ciq s GLN 2 N 0.90 3.57 -0.16 3.50 2.00 -1.26 -4.89 119.66 123.31 3ciq s GLN 2 Ca -0.11 -0.56 -0.15 0.00 -2.00 0.00 0.00 55.36 52.54 3ciq s GLN 2 Cb -0.15 -3.55 0.04 0.00 0.80 0.00 0.00 33.01 30.16 3ciq s GLN 2 CO 0.01 -0.31 0.43 0.50 -0.50 0.00 0.00 175.29 175.42 3ciq s ARG 3 N 1.66 0.50 0.16 1.67 3.52 -1.26 -5.14 118.95 120.05 3ciq s ARG 3 Ca 0.06 0.62 -0.30 0.00 -0.13 0.00 0.00 55.73 55.97 3ciq s ARG 3 Cb -0.16 0.23 -0.08 0.00 -1.56 0.00 0.00 34.95 33.37 3ciq s ARG 3 CO 0.07 -0.07 1.29 0.95 -0.81 0.00 0.00 175.30 176.73 3ciq s THR 4 N 0.32 3.42 0.59 4.11 -4.23 -1.26 -4.43 115.64 114.16 3ciq s THR 4 Ca -0.01 1.11 -0.19 0.00 -1.18 0.00 0.00 61.69 61.42 3ciq s THR 4 Cb -0.03 -3.71 -0.03 0.00 1.34 0.00 0.00 72.50 70.06 3ciq s THR 4 CO -0.00 0.14 1.23 -2.16 -0.54 0.00 0.00 174.62 173.29 3ciq s PRO 5 N 0.30 2.95 -0.04 3.99 0.04 -1.26 -4.96 135.00 136.03 3ciq s PRO 5 Ca 0.58 1.89 -0.01 0.00 0.04 0.00 0.00 61.00 63.50 3ciq s PRO 5 Cb -0.35 -1.96 -0.04 0.00 0.04 0.00 0.00 34.50 32.20 3ciq s PRO 5 CO 0.35 -1.24 0.04 0.15 0.04 0.00 0.00 177.00 176.34 3ciq s LYS 6 N -3.28 3.00 -0.07 4.56 -0.14 0.69 -4.96 119.74 119.55 3ciq s LYS 6 Ca 0.77 -0.46 0.04 0.00 -1.36 0.00 0.00 55.97 54.96 3ciq s LYS 6 Cb -0.32 -2.82 0.00 0.00 -1.68 0.00 0.00 37.83 33.01 3ciq s LYS 6 CO 0.35 0.67 -0.19 0.42 -0.76 0.00 0.00 175.35 175.84 3ciq s ILE 7 N -1.06 1.61 -0.14 2.17 1.01 -1.26 -1.68 121.20 121.86 3ciq s ILE 7 Ca 0.18 -0.79 0.02 0.00 0.00 0.00 0.00 60.65 60.06 3ciq s ILE 7 Cb -0.12 -1.40 0.00 0.00 0.01 0.00 0.00 42.46 40.96 3ciq s ILE 7 CO 0.09 0.46 -0.19 -1.10 0.00 0.00 0.00 174.94 174.20 3ciq s GLN 8 N 0.25 3.14 -0.21 2.79 -1.52 0.10 -4.97 119.66 119.24 3ciq s GLN 8 Ca -0.11 -0.80 0.02 0.00 -1.95 0.00 0.00 55.36 52.52 3ciq s GLN 8 Cb -0.15 -2.52 0.03 0.00 -0.22 0.00 0.00 33.01 30.16 3ciq s GLN 8 CO 0.05 0.04 -0.16 0.08 -0.25 0.00 0.00 175.29 175.05 3ciq s VAL 9 N 0.71 2.15 0.13 1.09 1.01 -1.26 -0.72 120.40 123.52 3ciq s VAL 9 Ca -0.08 -1.20 -0.13 0.00 0.00 0.00 0.00 61.98 60.58 3ciq s VAL 9 Cb -0.16 -2.05 0.01 0.00 0.00 0.00 0.00 36.38 34.19 3ciq s VAL 9 CO 0.01 0.31 0.33 -0.72 0.00 0.00 0.00 175.10 175.04 3ciq s TYR 10 N 1.22 0.04 0.16 5.22 1.13 -0.92 -4.74 117.35 119.46 3ciq s TYR 10 Ca -0.00 -0.40 -0.08 0.00 -1.41 0.00 0.00 57.07 55.18 3ciq s TYR 10 Cb -0.16 0.12 -0.06 0.00 -1.10 0.00 0.00 41.96 40.76 3ciq s TYR 10 CO -0.10 -0.69 0.45 -1.54 -2.51 0.00 0.00 175.55 171.16 3ciq s SER 11 N -2.86 6.59 0.12 -0.18 1.04 -1.26 0.07 113.70 117.20 3ciq s SER 11 Ca 0.07 0.77 -0.27 0.00 0.48 0.00 0.00 55.95 57.01 3ciq s SER 11 Cb 0.03 -2.17 -0.07 0.00 0.10 0.00 0.00 66.02 63.91 3ciq s SER 11 CO -0.08 0.04 1.63 -0.09 0.98 0.00 0.00 173.24 175.72 3ciq h ARG 12 N 2.94 -0.43 -6.32 4.02 9.65 -0.90 -3.43 114.38 119.91 3ciq h ARG 12 Ca -0.47 0.03 -0.59 0.00 -1.10 0.00 0.00 59.98 57.85 3ciq h ARG 12 Cb 1.17 0.10 -0.11 0.00 -1.39 0.00 0.00 29.97 29.74 3ciq h ARG 12 CO 0.70 -0.29 -0.67 -0.06 2.80 0.00 0.00 179.97 182.45 3ciq s PHE 13 N -6.05 2.73 0.36 2.20 0.40 -1.26 -5.01 117.98 111.34 3ciq s PHE 13 Ca -0.15 -0.19 -0.28 0.00 -0.60 0.00 0.00 56.93 55.71 3ciq s PHE 13 Cb 0.08 -1.29 -0.12 0.00 0.51 0.00 0.00 43.02 42.21 3ciq s PHE 13 CO 0.65 0.55 1.35 -0.35 0.70 0.00 0.00 175.22 178.12 3ciq n PRO 14 N -0.34 2.29 -1.91 0.24 -0.04 -1.26 -4.85 135.00 129.13 3ciq n PRO 14 Ca -0.09 0.80 -0.42 0.00 -0.04 0.00 0.00 63.50 63.75 3ciq n PRO 14 Cb 0.57 -2.44 -0.03 0.00 -0.04 0.00 0.00 33.50 31.56 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 -1.11 3.61 -0.25 0.55 0.00 -1.26 -4.99 121.76 118.31 3ciq s ALA 15 Ca 0.55 1.06 0.01 0.00 0.00 0.00 0.00 51.96 53.58 3ciq s ALA 15 Cb -0.54 -3.77 0.04 0.00 0.00 0.00 0.00 23.12 18.86 3ciq s ALA 15 CO 0.63 -1.42 -0.09 -1.21 0.00 0.00 0.00 175.76 173.67 3ciq s GLU 16 N 4.02 2.52 -0.13 0.00 0.41 -1.26 -5.08 118.70 119.17 3ciq s GLU 16 Ca 0.77 -1.17 -0.34 0.00 -0.41 0.00 0.00 54.97 53.82 3ciq s GLU 16 Cb -0.36 -2.92 -0.11 0.00 -1.78 0.00 0.00 34.13 28.95 3ciq s GLU 16 CO 0.33 -0.49 1.94 0.09 -0.49 0.00 0.00 175.26 176.64 3ciq n ASN 17 N 4.55 3.27 0.00 -0.19 3.02 -1.26 -1.53 115.26 123.12 3ciq n ASN 17 Ca -0.15 0.86 0.00 0.00 -0.03 0.00 0.00 54.58 55.26 3ciq n ASN 17 Cb 0.45 -1.36 0.00 0.00 -0.61 0.00 0.00 39.78 38.25 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 4.72 2.80 3.90 7.41 0.00 -0.20 -4.99 105.19 118.83 3ciq n GLY 18 Ca 0.25 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.96 3ciq n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3ciq s LYS 19 N -0.38 3.60 0.45 1.61 2.20 -0.58 -4.94 119.74 121.70 3ciq s LYS 19 Ca 0.00 -0.12 -0.23 0.00 -0.36 0.00 0.00 55.97 55.26 3ciq s LYS 19 Cb 0.00 -2.88 -0.07 0.00 -1.51 0.00 0.00 37.83 33.36 3ciq s LYS 19 CO 0.00 0.49 1.19 0.45 -0.36 0.00 0.00 175.35 177.13 3ciq s SER 20 N -2.39 6.15 0.31 1.43 0.15 -1.26 -4.18 113.70 113.91 3ciq s SER 20 Ca 0.40 2.38 -0.09 0.00 0.70 0.00 0.00 55.95 59.33 3ciq s SER 20 Cb -0.12 -2.61 0.04 0.00 -1.71 0.00 0.00 66.02 61.61 3ciq s SER 20 CO 0.24 -0.93 0.58 -3.20 1.20 0.00 0.00 173.24 171.13 3ciq n ASN 21 N -0.40 -1.66 -4.21 5.45 2.85 0.39 -4.98 115.26 112.69 3ciq n ASN 21 Ca 0.07 -2.34 -0.24 0.00 -0.11 0.00 0.00 54.58 51.95 3ciq n ASN 21 Cb 0.47 2.83 -0.14 0.00 1.24 0.00 0.00 39.78 44.18 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 -3.48 1.65 -0.19 1.20 0.40 -1.26 -0.67 117.98 115.62 3ciq s PHE 22 Ca 0.15 -0.35 -0.05 0.00 -0.60 0.00 0.00 56.93 56.08 3ciq s PHE 22 Cb -0.03 -1.00 -0.03 0.00 0.51 0.00 0.00 43.02 42.47 3ciq s PHE 22 CO 0.11 0.05 0.01 -1.17 0.70 0.00 0.00 175.22 174.92 3ciq s LEU 23 N -0.97 3.36 -0.10 -0.37 2.96 -0.17 -0.14 118.68 123.25 3ciq s LEU 23 Ca 0.06 -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 -0.04 0.00 0.50 0.00 0.00 46.19 44.73 3ciq s LEU 23 CO 0.01 0.10 0.04 0.20 -1.32 0.00 0.00 176.35 175.38 3ciq s ASN 24 N 0.81 5.53 -0.23 3.68 0.01 0.11 -2.31 114.94 122.54 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 -1.65 0.06 0.00 0.41 0.00 0.00 41.25 39.93 3ciq s ASN 24 CO 0.02 0.37 -0.04 0.00 -1.51 0.00 0.00 177.10 175.94 3ciq s TYR 26 N 1.46 3.24 -0.12 0.00 5.04 0.11 -0.51 117.35 126.57 3ciq s TYR 26 Ca -0.05 0.29 0.02 0.00 -2.44 0.00 0.00 57.07 54.89 3ciq s TYR 26 Cb -0.19 -2.47 -0.01 0.00 0.35 0.00 0.00 41.96 39.65 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 2.51 0.11 3.14 1.01 -0.19 -0.72 120.40 128.11 3ciq s VAL 27 Ca 0.11 -0.85 0.05 0.00 0.00 0.00 0.00 61.98 61.30 3ciq s VAL 27 Cb -0.16 -2.02 -0.04 0.00 0.00 0.00 0.00 36.38 34.17 3ciq s VAL 27 CO 0.10 0.54 -0.13 -0.94 0.00 0.00 0.00 175.10 174.67 3ciq s SER 28 N 0.44 1.86 0.00 3.32 1.04 -0.67 -1.34 113.70 118.34 3ciq s SER 28 Ca -0.13 -0.78 0.00 0.00 0.48 0.00 0.00 55.95 55.51 3ciq s SER 28 Cb -0.17 -0.05 0.00 0.00 0.10 0.00 0.00 66.02 65.90 3ciq s SER 28 CO 0.06 -0.16 0.00 0.61 0.98 0.00 0.00 173.24 174.73 3ciq n GLY 29 N 0.64 -0.68 3.08 7.32 0.00 -0.51 -0.22 105.19 114.82 3ciq n GLY 29 Ca -0.16 -0.47 -0.26 0.00 0.00 0.00 0.00 46.02 45.12 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 -3.60 1.70 -0.28 1.61 0.40 -1.26 -0.78 117.98 115.78 3ciq s PHE 30 Ca 0.00 -0.62 -0.06 0.00 -0.60 0.00 0.00 56.93 55.66 3ciq s PHE 30 Cb 0.00 -1.20 0.01 0.00 0.51 0.00 0.00 43.02 42.34 3ciq s PHE 30 CO 0.00 -0.28 0.22 0.72 0.70 0.00 0.00 175.22 176.58 3ciq n HIS 31 N 3.61 -2.92 -0.34 0.36 8.25 0.68 -4.84 115.22 120.02 3ciq n HIS 31 Ca -0.21 1.24 0.02 0.00 -0.26 0.00 0.00 57.72 58.51 3ciq n HIS 31 Cb 0.52 -3.48 0.17 0.00 1.12 0.00 0.00 29.99 28.32 3ciq n HIS 31 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 3ciq h PRO 32 N 1.98 1.04 -5.18 -0.41 0.13 -1.92 -3.47 132.00 124.16 3ciq h PRO 32 Ca 0.00 -0.06 -0.21 0.00 -0.87 0.00 0.00 66.00 64.86 3ciq h PRO 32 Cb 0.36 -0.23 0.00 0.00 0.13 0.00 0.00 31.00 31.26 3ciq h PRO 32 CO 0.11 0.68 -0.52 -1.13 -0.23 0.00 0.00 178.00 176.91 3ciq n SER 33 N -4.57 -2.27 -3.39 1.44 3.41 -1.26 -1.00 113.62 105.99 3ciq n SER 33 Ca 0.14 -0.31 -0.25 0.00 -0.26 0.00 0.00 58.87 58.19 3ciq n SER 33 Cb 0.20 -0.72 0.02 0.00 -0.26 0.00 0.00 64.21 63.46 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 -0.42 -5.08 -4.73 4.04 9.92 -1.26 -4.89 116.55 114.13 3ciq n ASP 34 Ca -0.11 -0.46 -0.42 0.00 -0.53 0.00 0.00 54.79 53.27 3ciq n ASP 34 Cb 0.31 -4.10 -0.02 0.00 -0.64 0.00 0.00 41.12 36.67 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 -4.42 1.00 -3.60 0.53 3.06 -0.17 -4.97 119.36 110.79 3ciq n ILE 35 Ca -0.03 -0.25 -0.40 0.00 -2.50 0.00 0.00 62.75 59.56 3ciq n ILE 35 Cb 0.57 -1.89 -0.11 0.00 0.54 0.00 0.00 39.64 38.75 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 -0.47 2.75 -0.14 9.51 2.02 -0.87 -4.99 118.70 126.50 3ciq s GLU 36 Ca 0.65 -1.21 -0.01 0.00 0.02 0.00 0.00 54.97 54.42 3ciq s GLU 36 Cb -0.52 -3.74 -0.02 0.00 0.10 0.00 0.00 34.13 29.96 3ciq s GLU 36 CO 0.48 -0.79 -0.12 0.08 0.02 0.00 0.00 175.26 174.94 3ciq s VAL 37 N 1.51 3.14 0.06 2.63 1.01 -1.26 -0.18 120.40 127.31 3ciq s VAL 37 Ca 0.02 -0.63 0.06 0.00 0.00 0.00 0.00 61.98 61.43 3ciq s VAL 37 Cb -0.21 -2.33 -0.03 0.00 0.00 0.00 0.00 36.38 33.82 3ciq s VAL 37 CO 0.05 0.52 -0.17 -1.81 0.00 0.00 0.00 175.10 173.69 3ciq s ASP 38 N 0.40 2.02 -0.14 3.32 1.01 0.39 -5.00 116.67 118.67 3ciq s ASP 38 Ca -0.09 -0.56 -0.06 0.00 0.71 0.00 0.00 52.55 52.54 3ciq s ASP 38 Cb -0.16 -0.12 -0.04 0.00 1.01 0.00 0.00 42.92 43.62 3ciq s ASP 38 CO 0.05 0.03 0.06 -0.76 0.21 0.00 0.00 175.17 174.77 3ciq s LEU 39 N -1.48 3.89 -0.10 1.23 1.43 -1.26 -0.14 118.68 122.24 3ciq s LEU 39 Ca 0.03 0.18 0.01 0.00 -1.03 0.00 0.00 54.13 53.32 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 0.28 -0.12 -0.76 0.23 0.00 0.00 176.35 176.00 3ciq s LEU 40 N -0.24 2.83 -0.44 1.79 1.43 0.37 -1.06 118.68 123.36 3ciq s LEU 40 Ca 0.08 -0.23 -0.10 0.00 -1.03 0.00 0.00 54.13 52.85 3ciq s LEU 40 Cb -0.12 -1.62 0.09 0.00 0.03 0.00 0.00 46.19 44.57 3ciq s LEU 40 CO 0.01 0.24 0.29 -0.75 0.23 0.00 0.00 176.35 176.38 3ciq s LYS 41 N -0.09 2.61 -1.42 1.70 2.20 0.33 -1.98 119.74 123.08 3ciq s LYS 41 Ca -0.01 -1.53 -0.04 0.00 -0.36 0.00 0.00 55.97 54.03 3ciq s LYS 41 Cb -0.14 -3.85 0.00 0.00 -1.51 0.00 0.00 37.83 32.34 3ciq s LYS 41 CO 0.03 -1.02 0.54 0.09 -0.36 0.00 0.00 175.35 174.63 3ciq n ASN 42 N 4.94 -5.71 0.00 1.43 3.02 0.18 -2.69 115.26 116.43 3ciq n ASN 42 Ca -0.10 -0.25 0.00 0.00 -0.03 0.00 0.00 54.58 54.20 3ciq n ASN 42 Cb 0.42 -4.54 0.00 0.00 -0.61 0.00 0.00 39.78 35.05 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 -1.45 0.92 3.52 7.41 0.00 -1.26 -5.05 105.19 109.29 3ciq n GLY 43 Ca -0.11 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.58 3ciq n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3ciq s GLU 44 N -0.45 3.61 0.18 1.61 0.41 -1.09 -4.99 118.70 117.98 3ciq s GLU 44 Ca 0.00 -0.51 -0.33 0.00 -0.41 0.00 0.00 54.97 53.72 3ciq s GLU 44 Cb 0.00 -2.91 -0.15 0.00 -1.78 0.00 0.00 34.13 29.29 3ciq s GLU 44 CO 0.00 0.29 1.33 -2.13 -0.49 0.00 0.00 175.26 174.26 3ciq n ARG 45 N 3.39 1.59 -3.41 1.61 0.63 -1.26 -0.51 116.66 118.70 3ciq n ARG 45 Ca -0.17 0.57 -0.38 0.00 -0.92 0.00 0.00 57.85 56.94 3ciq n ARG 45 Cb 0.53 -2.18 -0.06 0.00 0.45 0.00 0.00 32.46 31.20 3ciq n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 3ciq s ILE 46 N 0.10 5.04 0.02 5.15 1.01 -0.22 -4.82 121.20 127.47 3ciq s ILE 46 Ca 0.74 0.93 -0.18 0.00 0.00 0.00 0.00 60.65 62.14 3ciq s ILE 46 Cb -0.78 -3.77 -0.10 0.00 0.01 0.00 0.00 42.46 37.82 3ciq s ILE 46 CO 0.49 0.49 1.08 -0.33 0.00 0.00 0.00 174.94 176.67 3ciq h GLU 47 N 5.35 -0.63 -2.34 2.79 4.39 -1.93 -3.38 114.58 118.84 3ciq h GLU 47 Ca -0.48 0.04 -0.78 0.00 0.34 0.00 0.00 59.36 58.49 3ciq h GLU 47 Cb 1.20 0.14 -0.22 0.00 -0.10 0.00 0.00 28.75 29.77 3ciq h GLU 47 CO 0.67 -0.42 1.43 1.63 -1.16 0.00 0.00 179.01 181.16 3ciq n LYS 48 N -4.05 4.97 -2.95 2.33 5.02 -1.26 -4.99 118.16 117.23 3ciq n LYS 48 Ca -0.08 -4.19 -0.34 0.00 -2.02 0.00 0.00 58.31 51.68 3ciq n LYS 48 Cb 0.26 -2.50 -0.06 0.00 -0.02 0.00 0.00 35.03 32.70 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 -3.39 4.47 0.25 -0.18 -7.23 -1.26 -4.79 120.40 108.27 3ciq s VAL 49 Ca 0.45 1.37 0.10 0.00 -1.81 0.00 0.00 61.98 62.09 3ciq s VAL 49 Cb 0.21 -3.74 -0.05 0.00 0.56 0.00 0.00 36.38 33.36 3ciq s VAL 49 CO -0.14 -0.09 -0.17 -1.61 -0.31 0.00 0.00 175.10 172.79 3ciq s GLU 50 N -2.66 1.53 0.02 4.82 2.02 0.28 -4.98 118.70 119.73 3ciq s GLU 50 Ca 0.54 -1.70 -0.02 0.00 0.02 0.00 0.00 54.97 53.81 3ciq s GLU 50 Cb -0.13 -1.47 -0.02 0.00 0.10 0.00 0.00 34.13 32.62 3ciq s GLU 50 CO 0.18 0.25 0.01 -3.38 0.02 0.00 0.00 175.26 172.34 3ciq s HIS 51 N -2.73 0.25 1.03 1.61 -3.43 -1.26 -0.15 115.29 110.61 3ciq s HIS 51 Ca 0.27 -0.53 -0.15 0.00 -0.80 0.00 0.00 55.06 53.85 3ciq s HIS 51 Cb -0.03 -0.19 0.20 0.00 -1.43 0.00 0.00 32.58 31.14 3ciq s HIS 51 CO 0.11 -0.25 1.13 -1.54 -2.00 0.00 0.00 174.74 172.20 3ciq s SER 52 N -1.70 2.46 0.81 7.38 1.04 0.53 -5.00 113.70 119.21 3ciq s SER 52 Ca -0.12 0.86 -0.12 0.00 0.48 0.00 0.00 55.95 57.05 3ciq s SER 52 Cb -0.07 -1.32 0.08 0.00 0.10 0.00 0.00 66.02 64.82 3ciq s SER 52 CO -0.02 -3.20 1.15 -1.81 0.98 0.00 0.00 173.24 170.34 3ciq s ASP 53 N -3.91 3.85 -0.16 7.02 1.01 -1.26 -4.69 116.67 118.53 3ciq s ASP 53 Ca 0.67 2.13 -0.22 0.00 0.71 0.00 0.00 52.55 55.84 3ciq s ASP 53 Cb -0.13 -2.56 -0.03 0.00 1.01 0.00 0.00 42.92 41.21 3ciq s ASP 53 CO 0.55 -2.48 0.67 -0.22 0.21 0.00 0.00 175.17 173.90 3ciq s LEU 54 N -5.89 4.20 -0.06 1.23 2.96 -1.26 -4.61 118.68 115.25 3ciq s LEU 54 Ca 0.67 0.97 -0.09 0.00 -0.22 0.00 0.00 54.13 55.46 3ciq s LEU 54 Cb -0.23 -2.98 -0.05 0.00 0.50 0.00 0.00 46.19 43.44 3ciq s LEU 54 CO 0.53 -0.24 0.24 -0.44 -1.32 0.00 0.00 176.35 175.12 3ciq s SER 55 N 1.06 6.53 0.09 3.68 0.01 -0.31 -4.98 113.70 119.78 3ciq s SER 55 Ca 0.32 0.62 -0.11 0.00 1.31 0.00 0.00 55.95 58.10 3ciq s SER 55 Cb -0.16 -2.12 0.01 0.00 0.21 0.00 0.00 66.02 63.95 3ciq s SER 55 CO 0.12 0.35 0.25 0.72 0.41 0.00 0.00 173.24 175.09 3ciq s PHE 56 N -1.11 0.05 0.48 2.43 -0.12 -1.26 -1.06 117.98 117.39 3ciq s PHE 56 Ca 0.20 -0.43 0.04 0.00 -0.05 0.00 0.00 56.93 56.69 3ciq s PHE 56 Cb -0.14 0.03 -0.03 0.00 -0.63 0.00 0.00 43.02 42.26 3ciq s PHE 56 CO 0.09 -0.58 0.08 -1.54 -0.05 0.00 0.00 175.22 173.22 3ciq s SER 57 N -2.79 4.17 0.37 1.98 1.04 -0.77 -5.00 113.70 112.70 3ciq s SER 57 Ca 0.04 -1.47 0.18 0.00 0.48 0.00 0.00 55.95 55.17 3ciq s SER 57 Cb 0.04 0.17 1.12 0.00 0.10 0.00 0.00 66.02 67.45 3ciq s SER 57 CO -0.11 -0.75 1.69 0.11 0.98 0.00 0.00 173.24 175.16 3ciq h LYS 58 N 1.38 0.33 -0.11 4.02 1.57 -2.03 0.34 116.57 122.07 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 -0.07 0.00 0.00 0.08 0.00 0.00 32.23 33.52 3ciq h LYS 58 CO 0.73 0.22 0.00 -0.40 -0.57 0.00 0.00 179.45 179.43 3ciq n ASP 59 N -4.85 0.93 -1.88 0.86 5.75 -1.26 -4.90 116.55 111.20 3ciq n ASP 59 Ca 0.30 -1.68 -0.17 0.00 -0.01 0.00 0.00 54.79 53.24 3ciq n ASP 59 Cb 1.00 -0.07 -0.01 0.00 -1.03 0.00 0.00 41.12 41.00 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 -0.13 -0.73 -2.39 2.11 7.02 0.12 -4.62 117.44 118.82 3ciq n TRP 60 Ca 0.13 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.24 3ciq n TRP 60 Cb 0.20 -3.38 -0.02 0.00 -2.42 0.00 0.00 31.31 25.68 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 -2.29 6.40 0.07 -0.99 1.04 -1.26 -0.23 113.70 116.44 3ciq s SER 61 Ca 0.00 2.17 -0.05 0.00 0.48 0.00 0.00 55.95 58.56 3ciq s SER 61 Cb 0.00 -2.59 -0.02 0.00 0.10 0.00 0.00 66.02 63.51 3ciq s SER 61 CO 0.00 -0.75 0.07 0.72 0.98 0.00 0.00 173.24 174.26 3ciq s PHE 62 N -1.62 0.34 0.09 5.02 -0.71 0.04 -1.85 117.98 119.29 3ciq s PHE 62 Ca 0.62 -0.82 -0.05 0.00 -1.04 0.00 0.00 56.93 55.64 3ciq s PHE 62 Cb -0.25 -0.23 -0.02 0.00 -1.21 0.00 0.00 43.02 41.31 3ciq s PHE 62 CO 0.31 -0.45 0.11 1.52 -1.34 0.00 0.00 175.22 175.36 3ciq s TYR 63 N -3.80 0.41 -0.28 3.49 -0.85 -0.22 -1.42 117.35 114.67 3ciq s TYR 63 Ca 0.05 -0.86 -0.25 0.00 -0.52 0.00 0.00 57.07 55.49 3ciq s TYR 63 Cb 0.06 -0.23 0.13 0.00 0.38 0.00 0.00 41.96 42.30 3ciq s TYR 63 CO -0.10 -0.50 1.08 -1.17 -1.52 0.00 0.00 175.55 173.34 3ciq s LEU 64 N -2.92 -0.40 -0.13 -3.49 2.96 -0.45 -1.17 118.68 113.09 3ciq s LEU 64 Ca 0.10 0.77 0.03 0.00 -0.22 0.00 0.00 54.13 54.81 3ciq s LEU 64 Cb 0.06 1.79 0.01 0.00 0.50 0.00 0.00 46.19 48.54 3ciq s LEU 64 CO -0.08 -0.14 -0.22 -0.22 -1.32 0.00 0.00 176.35 174.37 3ciq s LEU 65 N 0.19 2.11 -0.09 -0.68 2.96 -1.26 -1.02 118.68 120.88 3ciq s LEU 65 Ca 0.04 -0.59 -0.01 0.00 -0.22 0.00 0.00 54.13 53.35 3ciq s LEU 65 Cb -0.05 -1.44 -0.03 0.00 0.50 0.00 0.00 46.19 45.17 3ciq s LEU 65 CO -0.07 0.10 -0.04 -0.31 -1.32 0.00 0.00 176.35 174.71 3ciq s TYR 66 N 0.68 3.01 0.04 5.38 1.51 0.33 -0.35 117.35 127.96 3ciq s TYR 66 Ca -0.10 0.01 -0.18 0.00 -1.01 0.00 0.00 57.07 55.80 3ciq s TYR 66 Cb -0.16 -1.77 0.03 0.00 -0.11 0.00 0.00 41.96 39.95 3ciq s TYR 66 CO 0.01 0.31 0.40 1.52 -1.11 0.00 0.00 175.55 176.67 3ciq s TYR 67 N -0.63 -0.25 -0.04 2.71 1.13 0.79 0.61 117.35 121.68 3ciq s TYR 67 Ca 0.10 0.22 -0.17 0.00 -1.41 0.00 0.00 57.07 55.81 3ciq s TYR 67 Cb -0.12 0.20 0.03 0.00 -1.10 0.00 0.00 41.96 40.97 3ciq s TYR 67 CO 0.02 -0.55 0.37 -0.08 -2.51 0.00 0.00 175.55 172.80 3ciq s THR 68 N -2.35 0.04 -0.16 -3.49 -1.32 -0.98 -0.56 115.64 106.82 3ciq s THR 68 Ca -0.06 -0.36 -0.29 0.00 -1.21 0.00 0.00 61.69 59.77 3ciq s THR 68 Cb -0.01 -0.65 -0.00 0.00 -1.51 0.00 0.00 72.50 70.32 3ciq s THR 68 CO -0.02 -0.20 1.05 -0.70 -2.21 0.00 0.00 174.62 172.55 3ciq s GLU 69 N -1.11 4.33 0.05 7.08 2.12 -1.26 -1.00 118.70 128.90 3ciq s GLU 69 Ca -0.12 1.42 -0.00 0.00 0.36 0.00 0.00 54.97 56.63 3ciq s GLU 69 Cb -0.04 -3.61 -0.03 0.00 0.26 0.00 0.00 34.13 30.71 3ciq s GLU 69 CO 0.04 -0.50 -0.04 -0.59 -0.54 0.00 0.00 175.26 173.64 3ciq s PHE 70 N 2.69 0.50 -0.26 5.30 -0.71 0.15 -4.96 117.98 120.69 3ciq s PHE 70 Ca 0.47 -0.89 0.01 0.00 -1.04 0.00 0.00 56.93 55.49 3ciq s PHE 70 Cb -0.17 -0.35 0.07 0.00 -1.21 0.00 0.00 43.02 41.36 3ciq s PHE 70 CO 0.12 -0.29 -0.02 -0.08 -1.34 0.00 0.00 175.22 173.61 3ciq s THR 71 N -3.13 1.60 0.42 -4.49 -1.32 -1.26 -0.46 115.64 107.00 3ciq s THR 71 Ca 0.01 -1.46 -0.24 0.00 -1.21 0.00 0.00 61.69 58.79 3ciq s THR 71 Cb 0.02 -1.96 -0.08 0.00 -1.51 0.00 0.00 72.50 68.97 3ciq s THR 71 CO -0.07 -0.27 1.10 -2.16 -2.21 0.00 0.00 174.62 171.01 3ciq s PRO 72 N 1.33 4.00 0.19 7.08 0.04 -1.26 -4.79 135.00 141.59 3ciq s PRO 72 Ca -0.01 1.62 0.00 0.00 0.04 0.00 0.00 61.00 62.65 3ciq s PRO 72 Cb -0.19 -2.48 0.00 0.00 0.04 0.00 0.00 34.50 31.87 3ciq s PRO 72 CO -0.09 -0.31 0.02 0.25 0.04 0.00 0.00 177.00 176.91 3ciq n THR 73 N -0.25 0.00 -0.26 1.26 -2.24 -1.26 -1.04 114.28 110.50 3ciq n THR 73 Ca 0.06 -0.89 -0.05 0.00 -2.27 0.00 0.00 64.05 60.89 3ciq n THR 73 Cb 0.49 0.11 0.05 0.00 -2.10 0.00 0.00 70.33 68.88 3ciq n THR 73 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 3ciq h GLU 74 N 0.00 0.98 -0.00 -0.78 5.08 -1.97 -3.35 114.58 114.54 3ciq h GLU 74 Ca -0.16 -0.10 0.00 0.00 -1.00 0.00 0.00 59.36 58.10 3ciq h GLU 74 Cb 0.48 -0.20 0.00 0.00 0.50 0.00 0.00 28.75 29.53 3ciq h GLU 74 CO 0.26 0.71 -0.10 1.63 -1.00 0.00 0.00 179.01 180.51 3ciq n LYS 75 N -4.51 4.95 -2.09 2.33 5.02 -1.26 -5.01 118.16 117.59 3ciq n LYS 75 Ca 0.06 -0.12 -0.42 0.00 -2.02 0.00 0.00 58.31 55.81 3ciq n LYS 75 Cb 0.07 -0.70 -0.03 0.00 -0.02 0.00 0.00 35.03 34.35 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 -1.07 6.74 -0.21 4.39 1.01 -1.26 -5.01 116.67 121.27 3ciq s ASP 76 Ca 0.01 2.26 -0.10 0.00 0.71 0.00 0.00 52.55 55.44 3ciq s ASP 76 Cb 0.02 -2.56 -0.05 0.00 1.01 0.00 0.00 42.92 41.34 3ciq s ASP 76 CO 0.09 -0.80 0.12 -1.61 0.21 0.00 0.00 175.17 173.19 3ciq s GLU 77 N 2.60 4.10 0.09 8.23 0.41 -1.26 -4.79 118.70 128.08 3ciq s GLU 77 Ca 0.68 -0.26 0.09 0.00 -0.41 0.00 0.00 54.97 55.07 3ciq s GLU 77 Cb -0.35 -3.41 -0.04 0.00 -1.78 0.00 0.00 34.13 28.56 3ciq s GLU 77 CO 0.29 0.22 -0.21 0.71 -0.49 0.00 0.00 175.26 175.77 3ciq s TYR 78 N 0.58 2.46 0.18 1.61 1.51 -1.26 0.47 117.35 122.89 3ciq s TYR 78 Ca 0.07 -0.31 -0.14 0.00 -1.01 0.00 0.00 57.07 55.67 3ciq s TYR 78 Cb -0.12 -1.37 0.02 0.00 -0.11 0.00 0.00 41.96 40.38 3ciq s TYR 78 CO 0.00 0.29 0.42 0.00 -1.11 0.00 0.00 175.55 175.16 3ciq s ALA 79 N -1.01 -0.60 -0.13 3.71 0.00 -0.84 -0.99 121.76 121.90 3ciq s ALA 79 Ca 0.15 -0.44 0.01 0.00 0.00 0.00 0.00 51.96 51.68 3ciq s ALA 79 Cb -0.10 0.83 -0.00 0.00 0.00 0.00 0.00 23.12 23.84 3ciq s ALA 79 CO 0.06 -0.73 -0.18 0.00 0.00 0.00 0.00 175.76 174.92 3ciq s ARG 81 N 0.57 3.28 -0.09 0.00 3.52 0.81 -1.01 118.95 126.03 3ciq s ARG 81 Ca -0.11 -0.67 0.03 0.00 -0.13 0.00 0.00 55.73 54.85 3ciq s ARG 81 Cb -0.16 -2.62 0.01 0.00 -1.56 0.00 0.00 34.95 30.62 3ciq s ARG 81 CO 0.04 0.28 -0.16 0.08 -0.81 0.00 0.00 175.30 174.73 3ciq s VAL 82 N 0.18 1.48 -0.15 7.11 1.01 -0.09 -0.46 120.40 129.49 3ciq s VAL 82 Ca -0.07 -0.67 -0.03 0.00 0.00 0.00 0.00 61.98 61.21 3ciq s VAL 82 Cb -0.15 -1.33 -0.03 0.00 0.00 0.00 0.00 36.38 34.88 3ciq s VAL 82 CO 0.05 0.43 -0.05 0.20 0.00 0.00 0.00 175.10 175.73 3ciq s ASN 83 N 0.67 4.71 -0.00 3.32 0.01 0.75 -1.38 114.94 123.01 3ciq s ASN 83 Ca -0.14 -0.15 -0.16 0.00 -0.71 0.00 0.00 52.86 51.70 3ciq s ASN 83 Cb -0.16 -1.75 0.03 0.00 0.41 0.00 0.00 41.25 39.77 3ciq s ASN 83 CO 0.04 0.17 0.35 -2.28 -1.51 0.00 0.00 177.10 173.87 3ciq s HIS 84 N 0.33 -0.21 0.47 2.20 2.46 -1.26 -2.06 115.29 117.21 3ciq s HIS 84 Ca -0.05 0.28 0.27 0.00 0.47 0.00 0.00 55.06 56.03 3ciq s HIS 84 Cb -0.14 0.13 1.51 0.00 -0.13 0.00 0.00 32.58 33.95 3ciq s HIS 84 CO 0.03 -0.45 2.12 -0.39 -2.47 0.00 0.00 174.74 173.58 3ciq h VAL 85 N 3.59 0.61 0.00 0.89 -1.51 -1.96 -1.22 116.25 116.66 3ciq h VAL 85 Ca -0.30 -0.39 -0.01 0.00 -1.23 0.00 0.00 66.70 64.77 3ciq h VAL 85 Cb 1.18 1.24 -0.00 0.00 -2.13 0.00 0.00 31.29 31.58 3ciq h VAL 85 CO 0.41 0.09 -0.06 0.71 -1.23 0.00 0.00 177.57 177.49 3ciq h THR 86 N 0.00 0.14 -3.24 7.19 1.35 -1.97 -3.43 112.91 112.96 3ciq h THR 86 Ca -0.00 -0.73 -0.61 0.00 -0.55 0.00 0.00 66.41 64.52 3ciq h THR 86 Cb 0.24 1.63 -0.13 0.00 -1.73 0.00 0.00 68.15 68.16 3ciq h THR 86 CO 0.01 0.06 -0.52 -0.76 -0.25 0.00 0.00 175.52 174.06 3ciq s LEU 87 N -6.34 4.04 0.03 3.87 1.43 -0.46 -4.92 118.68 116.34 3ciq s LEU 87 Ca 0.02 0.18 -0.03 0.00 -1.03 0.00 0.00 54.13 53.27 3ciq s LEU 87 Cb 0.09 -2.03 -0.28 0.00 0.03 0.00 0.00 46.19 44.00 3ciq s LEU 87 CO 0.58 0.20 0.97 0.77 0.23 0.00 0.00 176.35 179.10 3ciq h SER 88 N 6.53 0.38 -3.46 2.29 4.64 -1.84 -3.43 113.55 118.67 3ciq h SER 88 Ca -0.40 -0.48 -0.67 0.00 -0.47 0.00 0.00 61.79 59.77 3ciq h SER 88 Cb 1.16 -0.12 -0.19 0.00 -0.31 0.00 0.00 62.40 62.94 3ciq h SER 88 CO 0.72 1.39 -0.67 -1.10 -0.87 0.00 0.00 176.83 176.30 3ciq s GLN 89 N -2.63 3.13 0.21 4.77 -1.52 -1.26 -5.09 119.66 117.26 3ciq s GLN 89 Ca -0.07 -0.51 -0.31 0.00 -1.95 0.00 0.00 55.36 52.52 3ciq s GLN 89 Cb 0.07 -2.75 -0.11 0.00 -0.22 0.00 0.00 33.01 30.00 3ciq s GLN 89 CO 0.86 0.52 1.63 -1.25 -0.25 0.00 0.00 175.29 176.80 3ciq s PRO 90 N -0.40 4.17 -0.19 2.91 0.04 -1.26 -4.95 135.00 135.31 3ciq s PRO 90 Ca 0.06 2.49 -0.22 0.00 0.04 0.00 0.00 61.00 63.37 3ciq s PRO 90 Cb -0.12 -3.10 -0.02 0.00 0.04 0.00 0.00 34.50 31.30 3ciq s PRO 90 CO 0.02 -0.66 0.71 0.21 0.04 0.00 0.00 177.00 177.32 3ciq s LYS 91 N 0.79 4.24 -0.23 4.56 2.20 -0.48 -4.85 119.74 125.97 3ciq s LYS 91 Ca 0.70 0.77 -0.02 0.00 -0.36 0.00 0.00 55.97 57.06 3ciq s LYS 91 Cb -0.47 -3.58 0.01 0.00 -1.51 0.00 0.00 37.83 32.28 3ciq s LYS 91 CO 0.35 -0.29 -0.07 0.42 -0.36 0.00 0.00 175.35 175.40 3ciq s ILE 92 N 2.04 2.99 -0.17 5.43 1.01 -1.26 -0.91 121.20 130.33 3ciq s ILE 92 Ca 0.32 -0.79 -0.03 0.00 0.00 0.00 0.00 60.65 60.15 3ciq s ILE 92 Cb -0.16 -2.42 -0.02 0.00 0.01 0.00 0.00 42.46 39.87 3ciq s ILE 92 CO 0.11 0.33 -0.05 -0.69 0.00 0.00 0.00 174.94 174.64 3ciq s VAL 93 N 1.39 3.65 0.12 2.92 1.01 -0.18 -4.95 120.40 124.35 3ciq s VAL 93 Ca 0.03 -0.43 -0.12 0.00 0.00 0.00 0.00 61.98 61.46 3ciq s VAL 93 Cb -0.15 -2.60 -0.06 0.00 0.00 0.00 0.00 36.38 33.56 3ciq s VAL 93 CO -0.05 0.48 0.49 -0.75 0.00 0.00 0.00 175.10 175.26 3ciq s LYS 94 N 0.66 3.88 0.22 2.72 2.20 -1.26 -0.45 119.74 127.70 3ciq s LYS 94 Ca -0.03 0.35 -0.21 0.00 -0.36 0.00 0.00 55.97 55.72 3ciq s LYS 94 Cb -0.15 -2.94 -0.08 0.00 -1.51 0.00 0.00 37.83 33.15 3ciq s LYS 94 CO 0.02 0.50 0.74 -0.46 -0.36 0.00 0.00 175.35 175.79 3ciq s TRP 95 N -1.46 3.68 -0.13 4.03 -0.00 -0.16 -4.89 118.94 120.00 3ciq s TRP 95 Ca 0.36 1.43 -0.03 0.00 -0.00 0.00 0.00 56.10 57.87 3ciq s TRP 95 Cb -0.14 -2.65 0.05 0.00 -0.00 0.00 0.00 33.47 30.73 3ciq s TRP 95 CO 0.19 0.35 0.03 0.16 -0.00 0.00 0.00 176.95 177.68 3ciq s ASP 96 N -1.59 2.16 0.00 5.86 -4.77 -1.26 -4.65 116.67 112.42 3ciq s ASP 96 Ca 0.42 -0.43 0.00 0.00 -3.30 0.00 0.00 52.55 49.25 3ciq s ASP 96 Cb -0.17 -0.44 0.00 0.00 -1.09 0.00 0.00 42.92 41.22 3ciq s ASP 96 CO 0.22 -0.27 0.00 0.54 0.70 0.00 0.00 175.17 176.36