#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 0.93 -0.03 2.02 -4.36 -1.26 -5.16 121.20 113.34 3ciq s ILE 1 Ca 0.00 -2.02 -0.01 0.00 -0.26 0.00 0.00 60.65 58.36 3ciq s ILE 1 Cb 0.00 -2.10 0.03 0.00 1.25 0.00 0.00 42.46 41.64 3ciq s ILE 1 CO 0.00 -0.52 0.05 -1.58 0.24 0.00 0.00 174.94 173.13 3ciq s GLN 2 N -3.85 -0.05 0.00 0.37 2.00 -1.26 -4.90 119.66 111.97 3ciq s GLN 2 Ca 0.23 0.31 -0.02 0.00 -2.00 0.00 0.00 55.36 53.87 3ciq s GLN 2 Cb 0.05 -0.43 -0.01 0.00 0.80 0.00 0.00 33.01 33.42 3ciq s GLN 2 CO 0.04 -0.27 0.03 1.03 -0.50 0.00 0.00 175.29 175.62 3ciq s ARG 3 N 1.78 0.25 0.07 1.67 1.81 -1.26 -5.12 118.95 118.15 3ciq s ARG 3 Ca -0.00 -0.32 -0.32 0.00 -1.72 0.00 0.00 55.73 53.37 3ciq s ARG 3 Cb -0.12 0.10 -0.11 0.00 -0.45 0.00 0.00 34.95 34.37 3ciq s ARG 3 CO -0.03 -0.05 1.87 -2.37 -0.68 0.00 0.00 175.30 174.04 3ciq n THR 4 N 2.10 0.49 -1.73 0.02 5.66 -1.26 -4.62 114.28 114.93 3ciq n THR 4 Ca -0.19 -0.09 -0.37 0.00 -3.05 0.00 0.00 64.05 60.34 3ciq n THR 4 Cb 0.57 -2.10 0.06 0.00 -1.55 0.00 0.00 70.33 67.31 3ciq n THR 4 CO 0.00 0.00 0.00 -0.81 -3.05 0.00 0.00 175.07 171.21 3ciq n PRO 5 N 6.16 1.26 -3.63 1.09 -0.04 -1.26 -4.98 135.00 133.60 3ciq n PRO 5 Ca 0.19 0.49 -0.36 0.00 -0.04 0.00 0.00 63.50 63.78 3ciq n PRO 5 Cb 0.36 -2.55 -0.06 0.00 -0.04 0.00 0.00 33.50 31.22 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 -3.26 3.73 -0.10 0.54 -0.14 0.24 -4.93 119.74 115.83 3ciq s LYS 6 Ca 0.80 0.16 -0.00 0.00 -1.36 0.00 0.00 55.97 55.57 3ciq s LYS 6 Cb -0.39 -3.12 0.02 0.00 -1.68 0.00 0.00 37.83 32.67 3ciq s LYS 6 CO 0.42 0.65 -0.06 0.42 -0.76 0.00 0.00 175.35 176.02 3ciq s ILE 7 N -1.22 0.88 -0.17 2.17 1.01 -1.26 -1.33 121.20 121.28 3ciq s ILE 7 Ca 0.26 -0.22 -0.03 0.00 0.00 0.00 0.00 60.65 60.66 3ciq s ILE 7 Cb -0.14 -0.92 -0.02 0.00 0.01 0.00 0.00 42.46 41.39 3ciq s ILE 7 CO 0.14 0.34 -0.05 -1.10 0.00 0.00 0.00 174.94 174.27 3ciq s GLN 8 N 1.60 3.53 -0.23 2.79 -1.52 0.09 -4.97 119.66 120.96 3ciq s GLN 8 Ca 0.02 -0.58 0.00 0.00 -1.95 0.00 0.00 55.36 52.85 3ciq s GLN 8 Cb -0.13 -2.91 0.03 0.00 -0.22 0.00 0.00 33.01 29.78 3ciq s GLN 8 CO -0.06 0.09 -0.12 0.08 -0.25 0.00 0.00 175.29 175.03 3ciq s VAL 9 N 0.75 2.46 0.11 1.09 1.01 -1.26 -0.66 120.40 123.89 3ciq s VAL 9 Ca -0.02 -1.14 -0.10 0.00 0.00 0.00 0.00 61.98 60.72 3ciq s VAL 9 Cb -0.15 -2.23 0.00 0.00 0.00 0.00 0.00 36.38 34.01 3ciq s VAL 9 CO 0.02 0.26 0.25 -0.72 0.00 0.00 0.00 175.10 174.91 3ciq s TYR 10 N 1.26 0.12 0.13 5.22 1.13 -0.88 -4.61 117.35 119.72 3ciq s TYR 10 Ca -0.00 -0.52 -0.15 0.00 -1.41 0.00 0.00 57.07 54.99 3ciq s TYR 10 Cb -0.16 0.01 -0.07 0.00 -1.10 0.00 0.00 41.96 40.64 3ciq s TYR 10 CO -0.07 -0.61 0.54 -1.54 -2.51 0.00 0.00 175.55 171.36 3ciq s SER 11 N -2.87 6.85 0.13 -0.18 1.04 -1.26 0.14 113.70 117.55 3ciq s SER 11 Ca 0.07 1.09 -0.29 0.00 0.48 0.00 0.00 55.95 57.30 3ciq s SER 11 Cb 0.04 -2.29 -0.06 0.00 0.10 0.00 0.00 66.02 63.81 3ciq s SER 11 CO -0.09 0.14 1.59 -0.09 0.98 0.00 0.00 173.24 175.76 3ciq h ARG 12 N 3.74 -0.49 -6.23 4.02 9.65 -0.99 -3.42 114.38 120.66 3ciq h ARG 12 Ca -0.49 0.03 -0.55 0.00 -1.10 0.00 0.00 59.98 57.88 3ciq h ARG 12 Cb 1.20 0.11 -0.08 0.00 -1.39 0.00 0.00 29.97 29.81 3ciq h ARG 12 CO 0.65 -0.33 -0.59 -0.06 2.80 0.00 0.00 179.97 182.45 3ciq s PHE 13 N -5.92 2.96 0.33 2.20 0.40 -1.26 -5.02 117.98 111.68 3ciq s PHE 13 Ca -0.16 -0.13 -0.29 0.00 -0.60 0.00 0.00 56.93 55.76 3ciq s PHE 13 Cb 0.09 -1.36 -0.12 0.00 0.51 0.00 0.00 43.02 42.14 3ciq s PHE 13 CO 0.64 0.55 1.40 -0.35 0.70 0.00 0.00 175.22 178.16 3ciq n PRO 14 N -0.75 2.36 -1.81 0.24 -0.04 -1.26 -4.86 135.00 128.86 3ciq n PRO 14 Ca -0.08 0.83 -0.42 0.00 -0.04 0.00 0.00 63.50 63.79 3ciq n PRO 14 Cb 0.57 -2.49 -0.03 0.00 -0.04 0.00 0.00 33.50 31.51 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 -0.84 3.78 -0.21 0.55 0.00 -1.26 -5.00 121.76 118.78 3ciq s ALA 15 Ca 0.57 1.40 -0.01 0.00 0.00 0.00 0.00 51.96 53.92 3ciq s ALA 15 Cb -0.54 -3.71 0.06 0.00 0.00 0.00 0.00 23.12 18.93 3ciq s ALA 15 CO 0.60 -1.06 -0.01 -1.21 0.00 0.00 0.00 175.76 174.07 3ciq s GLU 16 N 2.17 1.14 -0.18 0.00 0.41 -1.26 -5.10 118.70 115.87 3ciq s GLU 16 Ca 0.76 -0.66 -0.31 0.00 -0.41 0.00 0.00 54.97 54.35 3ciq s GLU 16 Cb -0.45 -2.28 -0.08 0.00 -1.78 0.00 0.00 34.13 29.54 3ciq s GLU 16 CO 0.34 -0.60 2.13 0.09 -0.49 0.00 0.00 175.26 176.73 3ciq n ASN 17 N 4.88 3.23 0.00 -0.19 3.02 -1.26 -1.00 115.26 123.94 3ciq n ASN 17 Ca -0.10 0.46 0.00 0.00 -0.03 0.00 0.00 54.58 54.90 3ciq n ASN 17 Cb 0.46 -1.47 0.00 0.00 -0.61 0.00 0.00 39.78 38.16 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 5.53 0.87 3.25 7.41 0.00 0.55 -4.98 105.19 117.81 3ciq n GLY 18 Ca 0.29 -0.02 -0.31 0.00 0.00 0.00 0.00 46.02 45.98 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 -0.73 2.52 0.46 1.61 1.02 -0.17 -5.00 119.74 119.44 3ciq s LYS 19 Ca 0.00 -0.88 -0.25 0.00 0.02 0.00 0.00 55.97 54.86 3ciq s LYS 19 Cb 0.00 -2.12 -0.08 0.00 -0.52 0.00 0.00 37.83 35.11 3ciq s LYS 19 CO 0.00 0.36 1.37 0.45 -0.92 0.00 0.00 175.35 176.61 3ciq n SER 20 N 2.99 2.97 -2.46 2.83 2.88 -1.26 -4.37 113.62 117.20 3ciq n SER 20 Ca -0.18 1.09 -0.08 0.00 -1.33 0.00 0.00 58.87 58.37 3ciq n SER 20 Cb 0.52 -1.57 0.01 0.00 -0.75 0.00 0.00 64.21 62.42 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 -0.18 -1.61 -4.23 -3.46 2.85 -0.35 -5.01 115.26 103.27 3ciq n ASN 21 Ca 0.06 -2.33 -0.25 0.00 -0.11 0.00 0.00 54.58 51.96 3ciq n ASN 21 Cb 0.41 2.74 -0.14 0.00 1.24 0.00 0.00 39.78 44.03 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 -1.27 117.98 115.04 3ciq s PHE 22 Ca 0.16 -0.36 -0.05 0.00 -0.60 0.00 0.00 56.93 56.07 3ciq s PHE 22 Cb -0.03 -1.04 -0.03 0.00 0.51 0.00 0.00 43.02 42.44 3ciq s PHE 22 CO 0.11 0.07 0.00 -1.17 0.70 0.00 0.00 175.22 174.94 3ciq s LEU 23 N -1.07 3.35 -0.10 -0.37 2.96 -0.19 -0.26 118.68 123.00 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 -1.84 -0.03 0.00 0.50 0.00 0.00 46.19 44.73 3ciq s LEU 23 CO 0.01 0.10 0.03 0.20 -1.32 0.00 0.00 176.35 175.38 3ciq s ASN 24 N 0.77 5.50 -0.24 3.68 0.01 0.12 -2.34 114.94 122.43 3ciq s ASN 24 Ca 0.00 0.20 0.01 0.00 -0.71 0.00 0.00 52.86 52.36 3ciq s ASN 24 Cb -0.14 -1.65 0.07 0.00 0.41 0.00 0.00 41.25 39.94 3ciq s ASN 24 CO 0.02 0.36 -0.03 0.00 -1.51 0.00 0.00 177.10 175.94 3ciq s TYR 26 N 1.41 3.26 -0.12 0.00 5.04 0.17 -0.54 117.35 126.57 3ciq s TYR 26 Ca -0.03 0.43 0.02 0.00 -2.44 0.00 0.00 57.07 55.05 3ciq s TYR 26 Cb -0.19 -2.57 -0.01 0.00 0.35 0.00 0.00 41.96 39.55 3ciq s TYR 26 CO -0.08 -0.21 -0.19 0.08 -1.34 0.00 0.00 175.55 173.82 3ciq s VAL 27 N 2.01 2.55 0.11 3.14 1.01 -0.08 -0.73 120.40 128.40 3ciq s VAL 27 Ca 0.15 -0.84 0.04 0.00 0.00 0.00 0.00 61.98 61.33 3ciq s VAL 27 Cb -0.16 -2.03 -0.04 0.00 0.00 0.00 0.00 36.38 34.16 3ciq s VAL 27 CO 0.10 0.54 -0.10 -0.94 0.00 0.00 0.00 175.10 174.70 3ciq s SER 28 N 0.36 1.46 0.00 3.32 1.04 -0.44 -1.36 113.70 118.07 3ciq s SER 28 Ca -0.15 -0.88 0.00 0.00 0.48 0.00 0.00 55.95 55.41 3ciq s SER 28 Cb -0.17 0.02 0.00 0.00 0.10 0.00 0.00 66.02 65.97 3ciq s SER 28 CO 0.07 -0.31 0.00 0.61 0.98 0.00 0.00 173.24 174.60 3ciq n GLY 29 N 0.34 -0.72 2.97 7.32 0.00 -0.62 0.80 105.19 115.27 3ciq n GLY 29 Ca -0.14 -0.40 -0.18 0.00 0.00 0.00 0.00 46.02 45.30 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 -4.00 0.67 -0.36 1.61 0.40 -1.26 -0.47 117.98 114.57 3ciq s PHE 30 Ca 0.00 -0.14 -0.10 0.00 -0.60 0.00 0.00 56.93 56.09 3ciq s PHE 30 Cb 0.00 -0.48 0.01 0.00 0.51 0.00 0.00 43.02 43.06 3ciq s PHE 30 CO 0.00 -0.06 0.37 0.72 0.70 0.00 0.00 175.22 176.95 3ciq n HIS 31 N 3.19 -3.39 -0.90 0.36 8.25 0.11 -4.79 115.22 118.05 3ciq n HIS 31 Ca -0.16 1.42 -0.18 0.00 -0.26 0.00 0.00 57.72 58.54 3ciq n HIS 31 Cb 0.56 -3.88 -0.10 0.00 1.12 0.00 0.00 29.99 27.69 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 0.01 2.11 -1.89 -0.41 -0.04 -1.26 -4.84 135.00 128.68 3ciq n PRO 32 Ca 0.07 -1.19 -0.23 0.00 -0.04 0.00 0.00 63.50 62.11 3ciq n PRO 32 Cb 0.28 -2.17 -0.08 0.00 -0.04 0.00 0.00 33.50 31.49 3ciq n PRO 32 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 3ciq s SER 33 N 2.39 4.49 -1.36 3.54 1.04 -1.26 -3.61 113.70 118.93 3ciq s SER 33 Ca 0.55 -1.19 -0.08 0.00 0.48 0.00 0.00 55.95 55.71 3ciq s SER 33 Cb 0.22 -2.58 0.02 0.00 0.10 0.00 0.00 66.02 63.77 3ciq s SER 33 CO -0.02 -3.59 1.10 0.47 0.98 0.00 0.00 173.24 172.18 3ciq n ASP 34 N 16.23 -5.13 -4.71 7.02 9.92 -1.26 -4.72 116.55 133.89 3ciq n ASP 34 Ca 0.43 -0.61 -0.43 0.00 -0.53 0.00 0.00 54.79 53.65 3ciq n ASP 34 Cb 0.46 -4.82 -0.02 0.00 -0.64 0.00 0.00 41.12 36.10 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 -4.77 0.87 -3.71 0.53 3.06 -1.24 -4.97 119.36 109.13 3ciq n ILE 35 Ca -0.05 -0.22 -0.38 0.00 -2.50 0.00 0.00 62.75 59.60 3ciq n ILE 35 Cb 0.58 -1.73 -0.12 0.00 0.54 0.00 0.00 39.64 38.91 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 -0.29 3.26 -0.10 9.51 2.02 -0.64 -4.99 118.70 127.46 3ciq s GLU 36 Ca 0.67 -0.76 0.04 0.00 0.02 0.00 0.00 54.97 54.94 3ciq s GLU 36 Cb -0.57 -3.45 0.00 0.00 0.10 0.00 0.00 34.13 30.20 3ciq s GLU 36 CO 0.47 -0.41 -0.24 0.08 0.02 0.00 0.00 175.26 175.19 3ciq s VAL 37 N 1.56 2.05 0.07 2.63 1.01 -1.26 0.11 120.40 126.57 3ciq s VAL 37 Ca 0.04 -1.01 0.06 0.00 0.00 0.00 0.00 61.98 61.08 3ciq s VAL 37 Cb -0.17 -1.78 -0.03 0.00 0.00 0.00 0.00 36.38 34.41 3ciq s VAL 37 CO 0.04 0.56 -0.18 -1.81 0.00 0.00 0.00 175.10 173.71 3ciq s ASP 38 N 0.40 2.11 -0.15 3.32 1.01 0.38 -5.00 116.67 118.75 3ciq s ASP 38 Ca -0.17 -0.58 -0.06 0.00 0.71 0.00 0.00 52.55 52.44 3ciq s ASP 38 Cb -0.18 -0.12 -0.04 0.00 1.01 0.00 0.00 42.92 43.59 3ciq s ASP 38 CO 0.08 0.04 0.06 -0.76 0.21 0.00 0.00 175.17 174.80 3ciq s LEU 39 N -1.54 3.87 -0.12 1.23 1.43 -1.26 -0.26 118.68 122.04 3ciq s LEU 39 Ca 0.03 0.17 -0.01 0.00 -1.03 0.00 0.00 54.13 53.30 3ciq s LEU 39 Cb -0.09 -1.95 -0.02 0.00 0.03 0.00 0.00 46.19 44.15 3ciq s LEU 39 CO 0.03 0.26 -0.10 -0.76 0.23 0.00 0.00 176.35 176.01 3ciq s LEU 40 N -0.18 2.94 -0.41 1.79 1.43 0.32 -0.85 118.68 123.72 3ciq s LEU 40 Ca 0.08 -0.21 -0.09 0.00 -1.03 0.00 0.00 54.13 52.88 3ciq s LEU 40 Cb -0.12 -1.66 0.07 0.00 0.03 0.00 0.00 46.19 44.51 3ciq s LEU 40 CO 0.01 0.22 0.24 -0.75 0.23 0.00 0.00 176.35 176.30 3ciq s LYS 41 N 0.06 2.61 -1.41 1.70 2.20 0.11 -2.00 119.74 123.00 3ciq s LYS 41 Ca -0.03 -1.41 -0.10 0.00 -0.36 0.00 0.00 55.97 54.07 3ciq s LYS 41 Cb -0.14 -3.74 0.03 0.00 -1.51 0.00 0.00 37.83 32.47 3ciq s LYS 41 CO 0.04 -0.91 1.12 0.09 -0.36 0.00 0.00 175.35 175.33 3ciq n ASN 42 N 4.90 -6.05 0.00 1.43 3.02 0.46 -2.42 115.26 116.60 3ciq n ASN 42 Ca -0.10 -0.58 0.00 0.00 -0.03 0.00 0.00 54.58 53.87 3ciq n ASN 42 Cb 0.43 -4.78 0.00 0.00 -0.61 0.00 0.00 39.78 34.83 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 -1.92 0.62 3.44 7.41 0.00 -1.26 -5.04 105.19 108.43 3ciq n GLY 43 Ca 0.01 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.71 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 -0.08 2.50 0.23 1.61 0.41 -1.02 -5.02 118.70 117.33 3ciq s GLU 44 Ca 0.00 -0.74 -0.32 0.00 -0.41 0.00 0.00 54.97 53.50 3ciq s GLU 44 Cb 0.00 -2.33 -0.13 0.00 -1.78 0.00 0.00 34.13 29.89 3ciq s GLU 44 CO 0.00 0.58 1.60 -2.13 -0.49 0.00 0.00 175.26 174.82 3ciq n ARG 45 N 2.43 2.49 -3.18 1.61 0.63 -1.26 0.04 116.66 119.42 3ciq n ARG 45 Ca -0.17 0.89 -0.39 0.00 -0.92 0.00 0.00 57.85 57.26 3ciq n ARG 45 Cb 0.52 -2.67 -0.05 0.00 0.45 0.00 0.00 32.46 30.71 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 0.54 5.00 0.04 5.15 1.01 -0.03 -4.81 121.20 128.09 3ciq s ILE 46 Ca 0.71 1.25 -0.19 0.00 0.00 0.00 0.00 60.65 62.42 3ciq s ILE 46 Cb -0.57 -3.94 -0.16 0.00 0.01 0.00 0.00 42.46 37.80 3ciq s ILE 46 CO 0.41 0.35 1.27 -0.33 0.00 0.00 0.00 174.94 176.65 3ciq h GLU 47 N 6.16 0.43 -2.53 2.79 4.39 -1.94 -3.38 114.58 120.51 3ciq h GLU 47 Ca -0.43 -0.29 -0.71 0.00 0.34 0.00 0.00 59.36 58.26 3ciq h GLU 47 Cb 1.20 0.04 -0.34 0.00 -0.10 0.00 0.00 28.75 29.54 3ciq h GLU 47 CO 0.72 0.90 0.18 1.63 -1.16 0.00 0.00 179.01 181.29 3ciq n LYS 48 N -4.40 3.75 -3.56 2.33 5.02 -1.26 -5.02 118.16 115.02 3ciq n LYS 48 Ca -0.07 -4.64 -0.32 0.00 -2.02 0.00 0.00 58.31 51.26 3ciq n LYS 48 Cb 0.48 -2.39 -0.05 0.00 -0.02 0.00 0.00 35.03 33.04 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 -2.96 5.06 0.27 -0.18 -7.23 -1.26 -4.73 120.40 109.36 3ciq s VAL 49 Ca 0.37 0.28 0.09 0.00 -1.81 0.00 0.00 61.98 60.91 3ciq s VAL 49 Cb 0.12 -3.63 -0.05 0.00 0.56 0.00 0.00 36.38 33.38 3ciq s VAL 49 CO 0.02 0.05 -0.14 -1.61 -0.31 0.00 0.00 175.10 173.12 3ciq s GLU 50 N -2.56 1.57 0.02 4.82 2.02 0.30 -4.98 118.70 119.89 3ciq s GLU 50 Ca 0.42 -1.74 -0.04 0.00 0.02 0.00 0.00 54.97 53.63 3ciq s GLU 50 Cb -0.12 -1.44 -0.01 0.00 0.10 0.00 0.00 34.13 32.66 3ciq s GLU 50 CO 0.22 0.20 0.05 -3.38 0.02 0.00 0.00 175.26 172.37 3ciq s HIS 51 N -2.77 0.19 1.02 1.61 -3.43 -1.26 -0.24 115.29 110.41 3ciq s HIS 51 Ca 0.28 -0.42 -0.14 0.00 -0.80 0.00 0.00 55.06 53.98 3ciq s HIS 51 Cb -0.01 -0.14 0.20 0.00 -1.43 0.00 0.00 32.58 31.20 3ciq s HIS 51 CO 0.12 -0.26 1.13 -1.54 -2.00 0.00 0.00 174.74 172.18 3ciq s SER 52 N -1.62 2.47 0.81 7.38 1.04 0.35 -5.00 113.70 119.12 3ciq s SER 52 Ca -0.13 0.91 -0.12 0.00 0.48 0.00 0.00 55.95 57.09 3ciq s SER 52 Cb -0.07 -1.41 0.08 0.00 0.10 0.00 0.00 66.02 64.73 3ciq s SER 52 CO -0.01 -3.19 1.16 -1.81 0.98 0.00 0.00 173.24 170.36 3ciq s ASP 53 N -3.83 3.80 -0.16 7.02 1.01 -1.26 -4.70 116.67 118.54 3ciq s ASP 53 Ca 0.67 2.18 -0.22 0.00 0.71 0.00 0.00 52.55 55.89 3ciq s ASP 53 Cb -0.14 -2.57 -0.03 0.00 1.01 0.00 0.00 42.92 41.19 3ciq s ASP 53 CO 0.56 -2.52 0.67 -0.22 0.21 0.00 0.00 175.17 173.87 3ciq s LEU 54 N -5.84 4.19 -0.06 1.23 2.96 -1.26 -4.61 118.68 115.28 3ciq s LEU 54 Ca 0.69 0.97 -0.10 0.00 -0.22 0.00 0.00 54.13 55.47 3ciq s LEU 54 Cb -0.24 -2.99 -0.05 0.00 0.50 0.00 0.00 46.19 43.42 3ciq s LEU 54 CO 0.52 -0.25 0.25 -0.44 -1.32 0.00 0.00 176.35 175.11 3ciq s SER 55 N 1.07 6.56 0.10 3.68 0.01 -0.23 -4.98 113.70 119.91 3ciq s SER 55 Ca 0.32 0.66 -0.10 0.00 1.31 0.00 0.00 55.95 58.15 3ciq s SER 55 Cb -0.16 -2.14 0.00 0.00 0.21 0.00 0.00 66.02 63.93 3ciq s SER 55 CO 0.12 0.36 0.23 0.72 0.41 0.00 0.00 173.24 175.09 3ciq s PHE 56 N -1.08 0.11 0.48 2.43 -0.12 -1.26 -0.88 117.98 117.67 3ciq s PHE 56 Ca 0.20 -0.52 0.03 0.00 -0.05 0.00 0.00 56.93 56.58 3ciq s PHE 56 Cb -0.14 -0.01 -0.03 0.00 -0.63 0.00 0.00 43.02 42.22 3ciq s PHE 56 CO 0.09 -0.59 0.02 -1.54 -0.05 0.00 0.00 175.22 173.15 3ciq s SER 57 N -2.86 4.08 0.34 1.98 1.04 -0.78 -5.00 113.70 112.50 3ciq s SER 57 Ca 0.06 -1.56 0.15 0.00 0.48 0.00 0.00 55.95 55.07 3ciq s SER 57 Cb 0.04 0.26 1.10 0.00 0.10 0.00 0.00 66.02 67.52 3ciq s SER 57 CO -0.10 -0.75 1.65 0.11 0.98 0.00 0.00 173.24 175.13 3ciq h LYS 58 N 1.45 0.27 -0.12 4.02 1.57 -2.03 0.38 116.57 122.12 3ciq h LYS 58 Ca -0.44 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.33 3ciq h LYS 58 Cb 1.29 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 33.54 3ciq h LYS 58 CO 0.76 0.18 0.00 -0.40 -0.57 0.00 0.00 179.45 179.42 3ciq n ASP 59 N -5.09 0.95 -1.86 0.86 5.75 -1.26 -4.90 116.55 111.00 3ciq n ASP 59 Ca 0.32 -1.70 -0.17 0.00 -0.01 0.00 0.00 54.79 53.23 3ciq n ASP 59 Cb 1.00 -0.08 -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 -0.11 -0.75 -2.37 2.11 7.02 0.13 -4.77 117.44 118.71 3ciq n TRP 60 Ca 0.13 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.23 3ciq n TRP 60 Cb 0.20 -3.34 -0.02 0.00 -2.42 0.00 0.00 31.31 25.73 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 6.48 0.06 -0.99 1.04 -1.26 0.06 113.70 116.81 3ciq s SER 61 Ca 0.00 2.22 -0.04 0.00 0.48 0.00 0.00 55.95 58.61 3ciq s SER 61 Cb 0.00 -2.60 -0.02 0.00 0.10 0.00 0.00 66.02 63.50 3ciq s SER 61 CO 0.00 -0.70 0.05 0.72 0.98 0.00 0.00 173.24 174.29 3ciq s PHE 62 N -1.55 0.37 0.08 5.02 -0.71 0.38 -1.86 117.98 119.72 3ciq s PHE 62 Ca 0.60 -0.85 -0.04 0.00 -1.04 0.00 0.00 56.93 55.59 3ciq s PHE 62 Cb -0.27 -0.26 -0.03 0.00 -1.21 0.00 0.00 43.02 41.26 3ciq s PHE 62 CO 0.33 -0.43 0.08 1.52 -1.34 0.00 0.00 175.22 175.38 3ciq s TYR 63 N -3.74 0.44 -0.28 3.49 -0.85 -0.06 -1.59 117.35 114.77 3ciq s TYR 63 Ca 0.05 -0.92 -0.25 0.00 -0.52 0.00 0.00 57.07 55.43 3ciq s TYR 63 Cb 0.06 -0.27 0.13 0.00 0.38 0.00 0.00 41.96 42.25 3ciq s TYR 63 CO -0.10 -0.48 1.06 -1.17 -1.52 0.00 0.00 175.55 173.34 3ciq s LEU 64 N -2.92 -0.42 -0.13 -3.49 2.96 -0.47 -1.07 118.68 113.14 3ciq s LEU 64 Ca 0.10 0.82 0.03 0.00 -0.22 0.00 0.00 54.13 54.85 3ciq s LEU 64 Cb 0.07 1.83 0.01 0.00 0.50 0.00 0.00 46.19 48.59 3ciq s LEU 64 CO -0.08 -0.14 -0.23 -0.22 -1.32 0.00 0.00 176.35 174.36 3ciq s LEU 65 N 0.20 2.11 -0.09 -0.68 2.96 -1.26 -0.90 118.68 121.01 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 -1.44 -0.03 0.00 0.50 0.00 0.00 46.19 45.17 3ciq s LEU 65 CO -0.07 0.11 -0.04 -0.31 -1.32 0.00 0.00 176.35 174.72 3ciq s TYR 66 N 0.65 3.04 0.03 5.38 1.51 0.30 -0.49 117.35 127.77 3ciq s TYR 66 Ca -0.11 0.01 -0.17 0.00 -1.01 0.00 0.00 57.07 55.80 3ciq s TYR 66 Cb -0.16 -1.79 0.03 0.00 -0.11 0.00 0.00 41.96 39.92 3ciq s TYR 66 CO 0.02 0.30 0.37 1.52 -1.11 0.00 0.00 175.55 176.65 3ciq s TYR 67 N -0.57 -0.21 -0.02 2.71 1.13 0.67 0.63 117.35 121.68 3ciq s TYR 67 Ca 0.09 0.18 -0.17 0.00 -1.41 0.00 0.00 57.07 55.76 3ciq s TYR 67 Cb -0.12 0.17 0.03 0.00 -1.10 0.00 0.00 41.96 40.94 3ciq s TYR 67 CO 0.02 -0.53 0.36 -0.08 -2.51 0.00 0.00 175.55 172.81 3ciq s THR 68 N -2.32 0.05 0.13 -3.49 -1.32 -0.99 -0.54 115.64 107.16 3ciq s THR 68 Ca -0.06 -0.40 -0.31 0.00 -1.21 0.00 0.00 61.69 59.70 3ciq s THR 68 Cb -0.01 -0.66 -0.09 0.00 -1.51 0.00 0.00 72.50 70.23 3ciq s THR 68 CO -0.01 -0.22 1.52 -1.61 -2.21 0.00 0.00 174.62 172.08 3ciq s GLU 69 N -1.25 4.25 0.04 7.08 2.02 -1.26 -1.02 118.70 128.55 3ciq s GLU 69 Ca -0.13 2.26 -0.11 0.00 0.02 0.00 0.00 54.97 57.01 3ciq s GLU 69 Cb -0.05 -3.26 0.01 0.00 0.10 0.00 0.00 34.13 30.94 3ciq s GLU 69 CO 0.05 -0.57 0.24 -0.59 0.02 0.00 0.00 175.26 174.40 3ciq s PHE 70 N 1.37 -0.00 -0.29 1.61 -0.71 -0.39 -4.91 117.98 114.65 3ciq s PHE 70 Ca 0.69 -0.19 0.02 0.00 -1.04 0.00 0.00 56.93 56.40 3ciq s PHE 70 Cb -0.41 0.02 0.08 0.00 -1.21 0.00 0.00 43.02 41.50 3ciq s PHE 70 CO 0.31 -0.46 0.02 -0.08 -1.34 0.00 0.00 175.22 173.66 3ciq s THR 71 N -2.59 1.66 0.32 -4.49 -1.32 -1.26 -1.21 115.64 106.75 3ciq s THR 71 Ca -0.05 -1.66 -0.29 0.00 -1.21 0.00 0.00 61.69 58.48 3ciq s THR 71 Cb -0.01 -2.09 -0.10 0.00 -1.51 0.00 0.00 72.50 68.79 3ciq s THR 71 CO -0.04 -0.40 1.26 -2.16 -2.21 0.00 0.00 174.62 171.07 3ciq s PRO 72 N 1.27 4.41 0.16 7.08 0.04 -1.26 -4.78 135.00 141.92 3ciq s PRO 72 Ca 0.03 2.12 0.05 0.00 0.04 0.00 0.00 61.00 63.25 3ciq s PRO 72 Cb -0.19 -3.09 -0.04 0.00 0.04 0.00 0.00 34.50 31.22 3ciq s PRO 72 CO -0.11 -0.10 -0.11 0.95 0.04 0.00 0.00 177.00 177.66 3ciq s THR 73 N -1.15 1.31 0.55 1.26 -4.23 -1.26 -0.33 115.64 111.79 3ciq s THR 73 Ca 0.48 -2.06 0.32 0.00 -1.18 0.00 0.00 61.69 59.25 3ciq s THR 73 Cb -0.38 -1.85 0.36 0.00 1.34 0.00 0.00 72.50 71.96 3ciq s THR 73 CO 0.50 -0.68 2.23 -0.33 -0.54 0.00 0.00 174.62 175.80 3ciq h GLU 74 N 2.81 0.00 -0.64 3.99 4.39 -1.97 -2.98 114.58 120.18 3ciq h GLU 74 Ca -0.37 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.32 3ciq h GLU 74 Cb 1.20 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.85 3ciq h GLU 74 CO 0.62 0.03 0.00 1.63 -1.16 0.00 0.00 179.01 180.13 3ciq n LYS 75 N -3.67 4.36 -4.34 2.33 5.02 -1.26 -4.92 118.16 115.67 3ciq n LYS 75 Ca -0.03 -2.72 -0.18 0.00 -2.02 0.00 0.00 58.31 53.36 3ciq n LYS 75 Cb 0.12 -2.17 -0.14 0.00 -0.02 0.00 0.00 35.03 32.82 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 -0.67 1.12 -0.14 4.39 1.01 -1.13 -5.08 116.67 116.17 3ciq s ASP 76 Ca 0.47 -0.23 -0.00 0.00 0.71 0.00 0.00 52.55 53.50 3ciq s ASP 76 Cb 0.36 -0.10 -0.01 0.00 1.01 0.00 0.00 42.92 44.18 3ciq s ASP 76 CO 0.14 0.08 -0.14 -0.70 0.21 0.00 0.00 175.17 174.76 3ciq s GLU 77 N -0.43 3.32 0.06 8.23 2.12 -1.26 -4.84 118.70 125.90 3ciq s GLU 77 Ca 0.02 -0.71 0.06 0.00 0.36 0.00 0.00 54.97 54.70 3ciq s GLU 77 Cb -0.04 -2.64 -0.04 0.00 0.26 0.00 0.00 34.13 31.66 3ciq s GLU 77 CO -0.00 0.12 -0.11 0.71 -0.54 0.00 0.00 175.26 175.44 3ciq s TYR 78 N 0.58 2.74 0.17 5.30 1.51 -1.26 -0.40 117.35 125.98 3ciq s TYR 78 Ca -0.08 -0.14 -0.13 0.00 -1.01 0.00 0.00 57.07 55.70 3ciq s TYR 78 Cb -0.16 -1.50 0.01 0.00 -0.11 0.00 0.00 41.96 40.21 3ciq s TYR 78 CO 0.03 0.36 0.38 0.00 -1.11 0.00 0.00 175.55 175.22 3ciq s ALA 79 N -1.07 -0.48 -0.14 3.71 0.00 -0.85 -0.36 121.76 122.58 3ciq s ALA 79 Ca 0.18 -0.52 0.01 0.00 0.00 0.00 0.00 51.96 51.63 3ciq s ALA 79 Cb -0.11 0.81 -0.01 0.00 0.00 0.00 0.00 23.12 23.82 3ciq s ALA 79 CO 0.10 -0.70 -0.16 0.00 0.00 0.00 0.00 175.76 175.00 3ciq s ARG 81 N 0.58 3.23 -0.09 0.00 3.52 0.65 -1.46 118.95 125.38 3ciq s ARG 81 Ca -0.10 -0.66 0.02 0.00 -0.13 0.00 0.00 55.73 54.87 3ciq s ARG 81 Cb -0.16 -2.62 0.01 0.00 -1.56 0.00 0.00 34.95 30.63 3ciq s ARG 81 CO 0.03 0.32 -0.15 0.08 -0.81 0.00 0.00 175.30 174.77 3ciq s VAL 82 N 0.09 1.41 -0.14 7.11 1.01 0.37 -0.47 120.40 129.78 3ciq s VAL 82 Ca -0.05 -0.62 -0.03 0.00 0.00 0.00 0.00 61.98 61.28 3ciq s VAL 82 Cb -0.14 -1.27 -0.02 0.00 0.00 0.00 0.00 36.38 34.94 3ciq s VAL 82 CO 0.04 0.42 -0.06 0.20 0.00 0.00 0.00 175.10 175.70 3ciq s ASN 83 N 0.72 4.61 0.06 3.32 0.01 0.12 -1.44 114.94 122.34 3ciq s ASN 83 Ca -0.13 -0.17 -0.16 0.00 -0.71 0.00 0.00 52.86 51.70 3ciq s ASN 83 Cb -0.16 -1.70 0.03 0.00 0.41 0.00 0.00 41.25 39.83 3ciq s ASN 83 CO 0.03 0.18 0.36 -2.28 -1.51 0.00 0.00 177.10 173.88 3ciq s HIS 84 N 0.27 -0.17 0.35 2.20 2.46 -1.26 -1.62 115.29 117.52 3ciq s HIS 84 Ca -0.05 0.03 0.37 0.00 0.47 0.00 0.00 55.06 55.88 3ciq s HIS 84 Cb -0.14 0.16 1.97 0.00 -0.13 0.00 0.00 32.58 34.44 3ciq s HIS 84 CO 0.04 -0.57 2.14 -0.39 -2.47 0.00 0.00 174.74 173.49 3ciq h VAL 85 N 2.97 0.00 0.00 0.89 -1.51 -1.93 0.02 116.25 116.68 3ciq h VAL 85 Ca -0.32 -0.07 0.00 0.00 -1.23 0.00 0.00 66.70 65.08 3ciq h VAL 85 Cb 1.21 0.93 0.00 0.00 -2.13 0.00 0.00 31.29 31.30 3ciq h VAL 85 CO 0.46 0.00 -0.49 0.35 -1.23 0.00 0.00 177.57 176.66 3ciq n THR 86 N -2.85 0.31 -3.93 7.19 -2.24 -1.26 -4.85 114.28 106.65 3ciq n THR 86 Ca -0.02 -0.22 -0.35 0.00 -2.27 0.00 0.00 64.05 61.19 3ciq n THR 86 Cb 0.09 -0.15 -0.11 0.00 -2.10 0.00 0.00 70.33 68.06 3ciq n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3ciq s LEU 87 N -4.01 3.62 -0.10 3.22 1.43 -0.01 -4.86 118.68 117.97 3ciq s LEU 87 Ca 0.08 -0.06 -0.26 0.00 -1.03 0.00 0.00 54.13 52.86 3ciq s LEU 87 Cb 0.14 -1.94 -0.28 0.00 0.03 0.00 0.00 46.19 44.15 3ciq s LEU 87 CO 0.69 0.08 0.84 0.77 0.23 0.00 0.00 176.35 178.96 3ciq h SER 88 N 7.39 0.19 -2.90 2.29 4.64 -1.89 -3.42 113.55 119.85 3ciq h SER 88 Ca -0.36 -0.96 -0.64 0.00 -0.47 0.00 0.00 61.79 59.36 3ciq h SER 88 Cb 1.17 -0.06 -0.08 0.00 -0.31 0.00 0.00 62.40 63.12 3ciq h SER 88 CO 0.64 1.13 -0.42 -1.10 -0.87 0.00 0.00 176.83 176.21 3ciq s GLN 89 N -2.39 3.76 0.19 4.77 -1.52 -1.26 -5.06 119.66 118.14 3ciq s GLN 89 Ca -0.17 -0.03 -0.32 0.00 -1.95 0.00 0.00 55.36 52.89 3ciq s GLN 89 Cb -0.01 -3.27 -0.12 0.00 -0.22 0.00 0.00 33.01 29.39 3ciq s GLN 89 CO 0.74 0.61 1.76 -1.25 -0.25 0.00 0.00 175.29 176.90 3ciq s PRO 90 N -0.59 4.12 0.00 2.91 0.04 -1.26 -4.94 135.00 135.28 3ciq s PRO 90 Ca 0.15 2.61 -0.30 0.00 0.04 0.00 0.00 61.00 63.51 3ciq s PRO 90 Cb -0.13 -3.20 -0.03 0.00 0.04 0.00 0.00 34.50 31.18 3ciq s PRO 90 CO 0.04 -0.78 1.05 0.21 0.04 0.00 0.00 177.00 177.56 3ciq s LYS 91 N 1.57 4.51 -0.10 4.56 2.20 -0.52 -4.83 119.74 127.13 3ciq s LYS 91 Ca 0.77 1.51 0.02 0.00 -0.36 0.00 0.00 55.97 57.91 3ciq s LYS 91 Cb -0.49 -3.45 0.01 0.00 -1.51 0.00 0.00 37.83 32.39 3ciq s LYS 91 CO 0.33 -0.15 -0.18 0.42 -0.36 0.00 0.00 175.35 175.42 3ciq s ILE 92 N 1.19 1.63 -0.16 5.43 1.01 -1.26 -0.48 121.20 128.56 3ciq s ILE 92 Ca 0.53 -0.74 0.01 0.00 0.00 0.00 0.00 60.65 60.46 3ciq s ILE 92 Cb -0.23 -1.46 0.02 0.00 0.01 0.00 0.00 42.46 40.80 3ciq s ILE 92 CO 0.27 0.47 -0.19 -0.69 0.00 0.00 0.00 174.94 174.80 3ciq s VAL 93 N 0.75 1.88 0.30 2.92 1.01 -0.54 -4.97 120.40 121.76 3ciq s VAL 93 Ca -0.11 -0.84 -0.28 0.00 0.00 0.00 0.00 61.98 60.75 3ciq s VAL 93 Cb -0.16 -1.71 -0.09 0.00 0.00 0.00 0.00 36.38 34.42 3ciq s VAL 93 CO 0.02 0.51 1.02 -0.54 0.00 0.00 0.00 175.10 176.11 3ciq s LYS 94 N 1.20 4.59 0.01 2.72 1.02 -1.26 -1.49 119.74 126.53 3ciq s LYS 94 Ca 0.01 1.58 -0.30 0.00 0.02 0.00 0.00 55.97 57.28 3ciq s LYS 94 Cb -0.14 -3.02 -0.06 0.00 -0.52 0.00 0.00 37.83 34.09 3ciq s LYS 94 CO -0.09 0.23 1.45 -0.46 -0.92 0.00 0.00 175.35 175.56 3ciq s TRP 95 N -1.34 2.76 -2.22 3.18 -0.00 0.51 -4.93 118.94 116.90 3ciq s TRP 95 Ca 0.47 0.72 0.21 0.00 -0.00 0.00 0.00 56.10 57.51 3ciq s TRP 95 Cb -0.26 -3.72 0.91 0.00 -0.00 0.00 0.00 33.47 30.41 3ciq s TRP 95 CO 0.33 -2.70 1.63 -0.40 -0.00 0.00 0.00 176.95 175.81 3ciq n ASP 96 N 5.47 1.17 0.00 5.86 5.75 -1.26 -4.80 116.55 128.73 3ciq n ASP 96 Ca 0.14 -1.59 0.00 0.00 -0.01 0.00 0.00 54.79 53.33 3ciq n ASP 96 Cb 0.43 -0.06 0.00 0.00 -1.03 0.00 0.00 41.12 40.46 3ciq n ASP 96 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63