#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 5.46 -0.25 2.02 -4.36 -1.26 -5.09 121.20 117.72 3ciq s ILE 1 Ca 0.00 0.06 -0.09 0.00 -0.26 0.00 0.00 60.65 60.36 3ciq s ILE 1 Cb 0.00 -3.47 -0.04 0.00 1.25 0.00 0.00 42.46 40.20 3ciq s ILE 1 CO 0.00 0.48 0.11 -1.58 0.24 0.00 0.00 174.94 174.19 3ciq s GLN 2 N -1.46 3.82 0.04 0.37 2.00 -1.26 -4.91 119.66 118.26 3ciq s GLN 2 Ca 0.21 -0.39 0.00 0.00 -2.00 0.00 0.00 55.36 53.18 3ciq s GLN 2 Cb -0.12 -3.43 -0.03 0.00 0.80 0.00 0.00 33.01 30.23 3ciq s GLN 2 CO 0.11 -0.11 -0.04 1.03 -0.50 0.00 0.00 175.29 175.78 3ciq s ARG 3 N 1.45 0.47 0.14 1.67 0.52 -1.26 -5.12 118.95 116.83 3ciq s ARG 3 Ca 0.06 -0.86 -0.30 0.00 -0.52 0.00 0.00 55.73 54.11 3ciq s ARG 3 Cb -0.15 0.04 -0.07 0.00 0.52 0.00 0.00 34.95 35.29 3ciq s ARG 3 CO 0.06 -0.04 0.97 -0.08 0.02 0.00 0.00 175.30 176.22 3ciq s THR 4 N -2.28 4.35 0.54 0.02 -1.32 -1.26 -4.50 115.64 111.19 3ciq s THR 4 Ca -0.06 2.03 -0.22 0.00 -1.21 0.00 0.00 61.69 62.23 3ciq s THR 4 Cb -0.04 -4.30 -0.05 0.00 -1.51 0.00 0.00 72.50 66.61 3ciq s THR 4 CO -0.03 0.35 1.37 -2.16 -2.21 0.00 0.00 174.62 171.94 3ciq s PRO 5 N -0.28 3.16 -0.11 7.08 0.04 -1.26 -4.90 135.00 138.73 3ciq s PRO 5 Ca 0.46 2.27 -0.02 0.00 0.04 0.00 0.00 61.00 63.75 3ciq s PRO 5 Cb -0.24 -2.28 -0.03 0.00 0.04 0.00 0.00 34.50 31.98 3ciq s PRO 5 CO 0.31 -1.19 -0.03 0.15 0.04 0.00 0.00 177.00 176.28 3ciq s LYS 6 N -2.88 3.23 -0.09 4.56 -0.14 0.10 -4.96 119.74 119.56 3ciq s LYS 6 Ca 0.71 -0.48 0.04 0.00 -1.36 0.00 0.00 55.97 54.88 3ciq s LYS 6 Cb -0.41 -2.81 -0.00 0.00 -1.68 0.00 0.00 37.83 32.93 3ciq s LYS 6 CO 0.49 0.50 -0.24 0.42 -0.76 0.00 0.00 175.35 175.77 3ciq s ILE 7 N -0.34 2.11 -0.16 2.17 1.01 -1.26 -1.53 121.20 123.20 3ciq s ILE 7 Ca 0.06 -1.01 -0.01 0.00 0.00 0.00 0.00 60.65 59.69 3ciq s ILE 7 Cb -0.12 -1.80 -0.01 0.00 0.01 0.00 0.00 42.46 40.54 3ciq s ILE 7 CO 0.02 0.56 -0.12 -1.10 0.00 0.00 0.00 174.94 174.31 3ciq s GLN 8 N 0.26 3.33 -0.21 2.79 -1.52 0.07 -4.97 119.66 119.40 3ciq s GLN 8 Ca -0.16 -0.69 0.01 0.00 -1.95 0.00 0.00 55.36 52.57 3ciq s GLN 8 Cb -0.17 -2.72 0.03 0.00 -0.22 0.00 0.00 33.01 29.92 3ciq s GLN 8 CO 0.08 0.04 -0.15 0.08 -0.25 0.00 0.00 175.29 175.09 3ciq s VAL 9 N 0.79 2.26 0.11 1.09 1.01 -1.26 -0.69 120.40 123.70 3ciq s VAL 9 Ca -0.04 -1.11 -0.13 0.00 0.00 0.00 0.00 61.98 60.70 3ciq s VAL 9 Cb -0.15 -2.08 0.02 0.00 0.00 0.00 0.00 36.38 34.17 3ciq s VAL 9 CO 0.01 0.34 0.32 -0.72 0.00 0.00 0.00 175.10 175.05 3ciq s TYR 10 N 1.25 -0.05 0.15 5.22 1.13 -0.90 -4.70 117.35 119.45 3ciq s TYR 10 Ca 0.01 -0.31 -0.11 0.00 -1.41 0.00 0.00 57.07 55.25 3ciq s TYR 10 Cb -0.15 0.13 -0.07 0.00 -1.10 0.00 0.00 41.96 40.78 3ciq s TYR 10 CO -0.09 -0.65 0.49 -1.54 -2.51 0.00 0.00 175.55 171.25 3ciq s SER 11 N -2.83 6.68 0.16 -0.18 1.04 -1.26 0.12 113.70 117.42 3ciq s SER 11 Ca 0.04 0.90 -0.21 0.00 0.48 0.00 0.00 55.95 57.16 3ciq s SER 11 Cb 0.03 -2.22 0.05 0.00 0.10 0.00 0.00 66.02 63.99 3ciq s SER 11 CO -0.11 0.07 1.64 -0.09 0.98 0.00 0.00 173.24 175.73 3ciq h ARG 12 N 3.25 -0.18 -6.39 4.02 9.65 -1.12 -3.42 114.38 120.20 3ciq h ARG 12 Ca -0.48 0.01 -0.62 0.00 -1.10 0.00 0.00 59.98 57.79 3ciq h ARG 12 Cb 1.18 0.04 -0.15 0.00 -1.39 0.00 0.00 29.97 29.66 3ciq h ARG 12 CO 0.68 -0.12 -0.75 -0.06 2.80 0.00 0.00 179.97 182.52 3ciq s PHE 13 N -6.12 2.46 0.38 2.20 0.40 -1.26 -5.03 117.98 111.01 3ciq s PHE 13 Ca -0.14 -0.29 -0.26 0.00 -0.60 0.00 0.00 56.93 55.64 3ciq s PHE 13 Cb 0.13 -1.15 -0.12 0.00 0.51 0.00 0.00 43.02 42.39 3ciq s PHE 13 CO 0.69 0.58 1.05 -2.30 0.70 0.00 0.00 175.22 175.94 3ciq n PRO 14 N -0.22 1.47 -1.83 0.24 -0.02 -1.26 -4.82 135.00 128.56 3ciq n PRO 14 Ca -0.09 0.52 -0.42 0.00 -2.02 0.00 0.00 63.50 61.49 3ciq n PRO 14 Cb 0.57 -2.04 -0.03 0.00 -0.02 0.00 0.00 33.50 31.98 3ciq n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3ciq s ALA 15 N -1.20 3.61 -0.20 3.55 0.00 -1.26 -4.99 121.76 121.27 3ciq s ALA 15 Ca 0.61 1.16 0.01 0.00 0.00 0.00 0.00 51.96 53.74 3ciq s ALA 15 Cb -0.59 -3.79 0.04 0.00 0.00 0.00 0.00 23.12 18.78 3ciq s ALA 15 CO 0.58 -1.46 -0.10 -1.21 0.00 0.00 0.00 175.76 173.57 3ciq s GLU 16 N 4.11 2.05 0.26 0.00 0.41 -1.26 -5.11 118.70 119.16 3ciq s GLU 16 Ca 0.81 -0.85 -0.31 0.00 -0.41 0.00 0.00 54.97 54.21 3ciq s GLU 16 Cb -0.39 -2.42 -0.12 0.00 -1.78 0.00 0.00 34.13 29.41 3ciq s GLU 16 CO 0.36 -0.42 1.52 0.09 -0.49 0.00 0.00 175.26 176.32 3ciq n ASN 17 N 4.68 3.37 0.00 -0.19 3.02 -1.26 -2.38 115.26 122.50 3ciq n ASN 17 Ca -0.15 1.14 0.00 0.00 -0.03 0.00 0.00 54.58 55.54 3ciq n ASN 17 Cb 0.47 -1.52 0.00 0.00 -0.61 0.00 0.00 39.78 38.12 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 2.27 1.56 3.35 7.41 0.00 -0.77 -5.01 105.19 114.00 3ciq n GLY 18 Ca 0.10 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.82 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 -0.03 1.80 0.46 1.61 1.02 -1.00 -5.00 119.74 118.59 3ciq s LYS 19 Ca 0.00 -1.12 -0.24 0.00 0.02 0.00 0.00 55.97 54.64 3ciq s LYS 19 Cb 0.00 -1.99 -0.07 0.00 -0.52 0.00 0.00 37.83 35.25 3ciq s LYS 19 CO 0.00 0.51 1.27 0.45 -0.92 0.00 0.00 175.35 176.66 3ciq s SER 20 N -1.28 5.98 0.31 2.83 0.15 -1.26 -4.27 113.70 116.16 3ciq s SER 20 Ca 0.12 2.57 -0.09 0.00 0.70 0.00 0.00 55.95 59.25 3ciq s SER 20 Cb -0.10 -2.63 0.03 0.00 -1.71 0.00 0.00 66.02 61.62 3ciq s SER 20 CO 0.02 -1.07 0.56 -3.20 1.20 0.00 0.00 173.24 170.76 3ciq n ASN 21 N -0.39 -1.62 -4.23 5.45 2.85 0.02 -4.99 115.26 112.34 3ciq n ASN 21 Ca 0.07 -2.37 -0.25 0.00 -0.11 0.00 0.00 54.58 51.92 3ciq n ASN 21 Cb 0.45 2.77 -0.14 0.00 1.24 0.00 0.00 39.78 44.10 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 -3.45 1.73 -0.20 1.20 0.40 -1.26 -0.96 117.98 115.44 3ciq s PHE 22 Ca 0.16 -0.36 -0.05 0.00 -0.60 0.00 0.00 56.93 56.08 3ciq s PHE 22 Cb -0.03 -1.05 -0.03 0.00 0.51 0.00 0.00 43.02 42.43 3ciq s PHE 22 CO 0.12 0.06 0.01 -1.17 0.70 0.00 0.00 175.22 174.94 3ciq s LEU 23 N -1.02 3.34 -0.10 -0.37 2.96 -0.15 -0.44 118.68 122.90 3ciq s LEU 23 Ca 0.07 -0.16 -0.04 0.00 -0.22 0.00 0.00 54.13 53.78 3ciq s LEU 23 Cb -0.08 -1.84 -0.04 0.00 0.50 0.00 0.00 46.19 44.73 3ciq s LEU 23 CO 0.01 0.09 0.05 0.20 -1.32 0.00 0.00 176.35 175.38 3ciq s ASN 24 N 0.88 5.63 -0.23 3.68 0.01 0.12 -2.29 114.94 122.73 3ciq s ASN 24 Ca 0.01 0.25 0.00 0.00 -0.71 0.00 0.00 52.86 52.41 3ciq s ASN 24 Cb -0.14 -1.70 0.06 0.00 0.41 0.00 0.00 41.25 39.88 3ciq s ASN 24 CO 0.02 0.38 -0.04 0.00 -1.51 0.00 0.00 177.10 175.95 3ciq s TYR 26 N 1.47 3.25 -0.12 0.00 5.04 0.13 -0.54 117.35 126.58 3ciq s TYR 26 Ca -0.05 0.34 0.02 0.00 -2.44 0.00 0.00 57.07 54.93 3ciq s TYR 26 Cb -0.19 -2.50 -0.01 0.00 0.35 0.00 0.00 41.96 39.62 3ciq s TYR 26 CO -0.07 -0.18 -0.18 0.08 -1.34 0.00 0.00 175.55 173.86 3ciq s VAL 27 N 1.87 2.55 0.16 3.14 1.01 -0.13 -0.75 120.40 128.25 3ciq s VAL 27 Ca 0.13 -0.84 0.05 0.00 0.00 0.00 0.00 61.98 61.32 3ciq s VAL 27 Cb -0.16 -2.03 -0.04 0.00 0.00 0.00 0.00 36.38 34.15 3ciq s VAL 27 CO 0.10 0.54 -0.11 -0.94 0.00 0.00 0.00 175.10 174.69 3ciq s SER 28 N 0.39 1.95 0.00 3.32 1.04 -0.58 -1.49 113.70 118.33 3ciq s SER 28 Ca -0.14 -1.00 0.00 0.00 0.48 0.00 0.00 55.95 55.29 3ciq s SER 28 Cb -0.17 -0.04 0.00 0.00 0.10 0.00 0.00 66.02 65.92 3ciq s SER 28 CO 0.07 -0.29 0.00 0.61 0.98 0.00 0.00 173.24 174.60 3ciq n GLY 29 N -0.19 -0.68 3.06 7.32 0.00 -0.78 0.02 105.19 113.94 3ciq n GLY 29 Ca -0.10 -0.46 -0.22 0.00 0.00 0.00 0.00 46.02 45.24 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 1.25 -0.28 1.61 0.40 -1.26 -1.68 117.98 114.02 3ciq s PHE 30 Ca 0.00 -0.31 -0.02 0.00 -0.60 0.00 0.00 56.93 56.00 3ciq s PHE 30 Cb 0.00 -0.85 0.00 0.00 0.51 0.00 0.00 43.02 42.68 3ciq s PHE 30 CO 0.00 -0.10 0.06 0.72 0.70 0.00 0.00 175.22 176.60 3ciq n HIS 31 N 3.13 -3.42 -0.75 0.36 8.25 -0.09 -4.81 115.22 117.89 3ciq n HIS 31 Ca -0.17 1.50 -0.06 0.00 -0.26 0.00 0.00 57.72 58.73 3ciq n HIS 31 Cb 0.54 -3.69 -0.09 0.00 1.12 0.00 0.00 29.99 27.87 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 0.50 1.50 -1.55 -0.41 -0.04 -1.26 -4.88 135.00 128.85 3ciq n PRO 32 Ca 0.01 -0.51 -0.18 0.00 -0.04 0.00 0.00 63.50 62.78 3ciq n PRO 32 Cb 0.05 -1.52 -0.07 0.00 -0.04 0.00 0.00 33.50 31.92 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 2.02 1.75 -2.32 3.54 3.41 -1.26 -3.04 113.62 117.72 3ciq n SER 33 Ca 0.22 -1.25 -0.11 0.00 -0.26 0.00 0.00 58.87 57.46 3ciq n SER 33 Cb 0.71 -1.60 -0.01 0.00 -0.26 0.00 0.00 64.21 63.05 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 17.60 -3.63 -4.60 4.04 9.92 -1.26 -4.81 116.55 133.81 3ciq n ASP 34 Ca 0.46 0.22 -0.47 0.00 -0.53 0.00 0.00 54.79 54.48 3ciq n ASP 34 Cb 0.44 -3.13 -0.03 0.00 -0.64 0.00 0.00 41.12 37.76 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 -3.16 1.19 -3.79 0.53 3.06 -1.17 -4.97 119.36 111.06 3ciq n ILE 35 Ca -0.13 -0.30 -0.36 0.00 -2.50 0.00 0.00 62.75 59.45 3ciq n ILE 35 Cb 0.58 -1.04 -0.13 0.00 0.54 0.00 0.00 39.64 39.60 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 -0.69 3.43 -0.10 9.51 2.02 -0.87 -4.99 118.70 126.99 3ciq s GLU 36 Ca 0.68 -0.62 0.04 0.00 0.02 0.00 0.00 54.97 55.08 3ciq s GLU 36 Cb -0.76 -3.28 -0.00 0.00 0.10 0.00 0.00 34.13 30.19 3ciq s GLU 36 CO 0.54 -0.27 -0.23 0.08 0.02 0.00 0.00 175.26 175.40 3ciq s VAL 37 N 1.55 2.17 0.06 2.63 1.01 -1.26 -0.09 120.40 126.48 3ciq s VAL 37 Ca 0.05 -0.98 0.06 0.00 0.00 0.00 0.00 61.98 61.11 3ciq s VAL 37 Cb -0.16 -1.84 -0.03 0.00 0.00 0.00 0.00 36.38 34.36 3ciq s VAL 37 CO 0.02 0.56 -0.17 -1.81 0.00 0.00 0.00 175.10 173.69 3ciq s ASP 38 N 0.34 2.05 -0.15 3.32 1.01 0.39 -5.00 116.67 118.64 3ciq s ASP 38 Ca -0.18 -0.57 -0.06 0.00 0.71 0.00 0.00 52.55 52.45 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 0.09 0.04 0.06 -0.76 0.21 0.00 0.00 175.17 174.81 3ciq s LEU 39 N -1.50 3.88 -0.10 1.23 1.43 -1.26 -0.11 118.68 122.24 3ciq s LEU 39 Ca 0.03 0.17 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 44.15 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 -0.18 2.87 -0.35 1.79 1.43 0.40 -0.49 118.68 124.15 3ciq s LEU 40 Ca 0.08 -0.21 -0.06 0.00 -1.03 0.00 0.00 54.13 52.91 3ciq s LEU 40 Cb -0.12 -1.63 0.05 0.00 0.03 0.00 0.00 46.19 44.52 3ciq s LEU 40 CO 0.01 0.26 0.12 -0.75 0.23 0.00 0.00 176.35 176.21 3ciq s LYS 41 N -0.18 2.52 -1.31 1.70 2.20 0.18 -1.95 119.74 122.90 3ciq s LYS 41 Ca 0.01 -1.30 -0.01 0.00 -0.36 0.00 0.00 55.97 54.31 3ciq s LYS 41 Cb -0.13 -3.46 0.00 0.00 -1.51 0.00 0.00 37.83 32.73 3ciq s LYS 41 CO 0.03 -0.74 0.75 0.09 -0.36 0.00 0.00 175.35 175.12 3ciq n ASN 42 N 4.77 -1.47 0.00 1.43 3.02 0.55 -2.14 115.26 121.43 3ciq n ASN 42 Ca -0.11 -0.79 0.00 0.00 -0.03 0.00 0.00 54.58 53.65 3ciq n ASN 42 Cb 0.44 -4.17 0.00 0.00 -0.61 0.00 0.00 39.78 35.43 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 -1.54 3.07 3.84 7.41 0.00 -1.26 -4.99 105.19 111.71 3ciq n GLY 43 Ca -0.28 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.36 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 -0.15 3.82 0.10 1.61 0.41 -0.91 -4.95 118.70 118.63 3ciq s GLU 44 Ca 0.00 0.24 -0.31 0.00 -0.41 0.00 0.00 54.97 54.49 3ciq s GLU 44 Cb 0.00 -3.23 -0.08 0.00 -1.78 0.00 0.00 34.13 29.04 3ciq s GLU 44 CO 0.00 0.67 1.52 0.50 -0.49 0.00 0.00 175.26 177.46 3ciq s ARG 45 N -0.92 4.25 0.12 1.61 3.52 -1.26 0.52 118.95 126.79 3ciq s ARG 45 Ca 0.21 2.22 -0.30 0.00 -0.13 0.00 0.00 55.73 57.72 3ciq s ARG 45 Cb -0.15 -3.35 -0.06 0.00 -1.56 0.00 0.00 34.95 29.82 3ciq s ARG 45 CO 0.10 -0.59 1.12 0.42 -0.81 0.00 0.00 175.30 175.55 3ciq s ILE 46 N 1.69 4.02 0.01 4.11 1.01 0.36 -4.85 121.20 127.55 3ciq s ILE 46 Ca 0.69 1.61 -0.15 0.00 0.00 0.00 0.00 60.65 62.79 3ciq s ILE 46 Cb -0.39 -4.03 -0.08 0.00 0.01 0.00 0.00 42.46 37.97 3ciq s ILE 46 CO 0.31 0.21 0.98 -0.33 0.00 0.00 0.00 174.94 176.11 3ciq h GLU 47 N 5.83 -0.52 -3.39 2.79 4.39 -1.94 -3.39 114.58 118.35 3ciq h GLU 47 Ca -0.43 0.04 -0.79 0.00 0.34 0.00 0.00 59.36 58.51 3ciq h GLU 47 Cb 1.21 0.12 -0.26 0.00 -0.10 0.00 0.00 28.75 29.72 3ciq h GLU 47 CO 0.76 -0.35 0.81 1.63 -1.16 0.00 0.00 179.01 180.70 3ciq n LYS 48 N -3.82 3.93 -3.52 2.33 5.02 -1.26 -5.00 118.16 115.84 3ciq n LYS 48 Ca -0.07 -4.37 -0.32 0.00 -2.02 0.00 0.00 58.31 51.54 3ciq n LYS 48 Cb 0.21 -2.61 -0.05 0.00 -0.02 0.00 0.00 35.03 32.56 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 -1.53 5.03 0.23 -0.18 -7.23 -1.26 -4.77 120.40 110.69 3ciq s VAL 49 Ca 0.33 0.30 0.10 0.00 -1.81 0.00 0.00 61.98 60.89 3ciq s VAL 49 Cb -0.01 -3.62 -0.05 0.00 0.56 0.00 0.00 36.38 33.26 3ciq s VAL 49 CO 0.01 -0.03 -0.17 -1.61 -0.31 0.00 0.00 175.10 173.00 3ciq s GLU 50 N -2.75 1.48 0.02 4.82 2.02 0.37 -4.98 118.70 119.68 3ciq s GLU 50 Ca 0.45 -1.66 -0.01 0.00 0.02 0.00 0.00 54.97 53.77 3ciq s GLU 50 Cb -0.12 -1.40 -0.02 0.00 0.10 0.00 0.00 34.13 32.69 3ciq s GLU 50 CO 0.22 0.25 -0.01 -3.38 0.02 0.00 0.00 175.26 172.36 3ciq s HIS 51 N -2.74 0.26 1.06 1.61 -3.43 -1.26 -0.07 115.29 110.71 3ciq s HIS 51 Ca 0.25 -0.54 -0.15 0.00 -0.80 0.00 0.00 55.06 53.82 3ciq s HIS 51 Cb -0.03 -0.19 0.22 0.00 -1.43 0.00 0.00 32.58 31.15 3ciq s HIS 51 CO 0.10 -0.22 1.12 -1.54 -2.00 0.00 0.00 174.74 172.20 3ciq s SER 52 N -1.61 2.17 0.79 7.38 1.04 0.36 -5.00 113.70 118.82 3ciq s SER 52 Ca -0.13 0.89 -0.13 0.00 0.48 0.00 0.00 55.95 57.06 3ciq s SER 52 Cb -0.08 -1.36 0.07 0.00 0.10 0.00 0.00 66.02 64.75 3ciq s SER 52 CO -0.02 -3.38 1.16 -1.81 0.98 0.00 0.00 173.24 170.17 3ciq s ASP 53 N -3.78 3.91 -0.14 7.02 1.01 -1.26 -4.71 116.67 118.71 3ciq s ASP 53 Ca 0.68 2.18 -0.23 0.00 0.71 0.00 0.00 52.55 55.88 3ciq s ASP 53 Cb -0.14 -2.57 -0.03 0.00 1.01 0.00 0.00 42.92 41.20 3ciq s ASP 53 CO 0.56 -2.45 0.72 -0.22 0.21 0.00 0.00 175.17 173.99 3ciq s LEU 54 N -5.73 4.22 -0.05 1.23 2.96 -1.26 -4.61 118.68 115.42 3ciq s LEU 54 Ca 0.69 1.07 -0.08 0.00 -0.22 0.00 0.00 54.13 55.58 3ciq s LEU 54 Cb -0.24 -3.06 -0.05 0.00 0.50 0.00 0.00 46.19 43.34 3ciq s LEU 54 CO 0.51 -0.25 0.24 -0.44 -1.32 0.00 0.00 176.35 175.08 3ciq s SER 55 N 1.04 6.51 0.10 3.68 0.01 -0.19 -4.98 113.70 119.86 3ciq s SER 55 Ca 0.35 0.60 -0.11 0.00 1.31 0.00 0.00 55.95 58.09 3ciq s SER 55 Cb -0.17 -2.11 0.01 0.00 0.21 0.00 0.00 66.02 63.96 3ciq s SER 55 CO 0.14 0.34 0.26 0.72 0.41 0.00 0.00 173.24 175.11 3ciq s PHE 56 N -1.13 0.03 0.48 2.43 -0.12 -1.26 -0.98 117.98 117.43 3ciq s PHE 56 Ca 0.21 -0.41 0.03 0.00 -0.05 0.00 0.00 56.93 56.71 3ciq s PHE 56 Cb -0.13 0.05 -0.03 0.00 -0.63 0.00 0.00 43.02 42.28 3ciq s PHE 56 CO 0.10 -0.60 0.04 -1.54 -0.05 0.00 0.00 175.22 173.18 3ciq s SER 57 N -2.83 4.12 0.36 1.98 1.04 -0.79 -5.00 113.70 112.58 3ciq s SER 57 Ca 0.04 -1.52 0.16 0.00 0.48 0.00 0.00 55.95 55.11 3ciq s SER 57 Cb 0.04 0.23 1.09 0.00 0.10 0.00 0.00 66.02 67.49 3ciq s SER 57 CO -0.11 -0.76 1.68 0.11 0.98 0.00 0.00 173.24 175.14 3ciq h LYS 58 N 1.41 0.34 -0.12 4.02 1.57 -2.03 0.36 116.57 122.13 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 33.53 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 -4.93 0.91 -1.97 0.86 5.75 -1.26 -4.90 116.55 111.01 3ciq n ASP 59 Ca 0.31 -1.70 -0.17 0.00 -0.01 0.00 0.00 54.79 53.21 3ciq n ASP 59 Cb 0.98 -0.08 -0.01 0.00 -1.03 0.00 0.00 41.12 40.98 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 -0.80 -2.33 2.11 7.02 0.13 -4.39 117.44 119.05 3ciq n TRP 60 Ca 0.12 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.23 3ciq n TRP 60 Cb 0.19 -3.48 -0.02 0.00 -2.42 0.00 0.00 31.31 25.58 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 -2.23 6.39 0.06 -0.99 1.04 -1.26 -0.91 113.70 115.80 3ciq s SER 61 Ca 0.00 2.26 -0.04 0.00 0.48 0.00 0.00 55.95 58.65 3ciq s SER 61 Cb 0.00 -2.60 -0.02 0.00 0.10 0.00 0.00 66.02 63.49 3ciq s SER 61 CO 0.00 -0.76 0.05 0.72 0.98 0.00 0.00 173.24 174.23 3ciq s PHE 62 N -1.54 0.35 0.09 5.02 -0.71 -0.67 -1.88 117.98 118.63 3ciq s PHE 62 Ca 0.61 -0.82 -0.04 0.00 -1.04 0.00 0.00 56.93 55.64 3ciq s PHE 62 Cb -0.28 -0.25 -0.03 0.00 -1.21 0.00 0.00 43.02 41.26 3ciq s PHE 62 CO 0.34 -0.42 0.08 1.52 -1.34 0.00 0.00 175.22 175.40 3ciq s TYR 63 N -3.61 0.47 -0.28 3.49 -0.85 -0.16 -1.86 117.35 114.55 3ciq s TYR 63 Ca 0.04 -0.94 -0.25 0.00 -0.52 0.00 0.00 57.07 55.40 3ciq s TYR 63 Cb 0.05 -0.28 0.13 0.00 0.38 0.00 0.00 41.96 42.24 3ciq s TYR 63 CO -0.09 -0.49 1.09 -1.17 -1.52 0.00 0.00 175.55 173.37 3ciq s LEU 64 N -2.93 -0.39 -0.12 -3.49 2.96 -0.55 -1.02 118.68 113.13 3ciq s LEU 64 Ca 0.11 0.75 0.03 0.00 -0.22 0.00 0.00 54.13 54.80 3ciq s LEU 64 Cb 0.07 1.76 0.01 0.00 0.50 0.00 0.00 46.19 48.52 3ciq s LEU 64 CO -0.07 -0.13 -0.23 -0.22 -1.32 0.00 0.00 176.35 174.38 3ciq s LEU 65 N 0.23 2.09 -0.09 -0.68 2.96 -1.26 -0.96 118.68 120.98 3ciq s LEU 65 Ca 0.03 -0.58 -0.00 0.00 -0.22 0.00 0.00 54.13 53.36 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 -0.08 0.12 -0.06 -0.31 -1.32 0.00 0.00 176.35 174.70 3ciq s TYR 66 N 0.60 2.96 0.03 5.38 1.51 0.30 -0.49 117.35 127.65 3ciq s TYR 66 Ca -0.13 -0.04 -0.17 0.00 -1.01 0.00 0.00 57.07 55.73 3ciq s TYR 66 Cb -0.17 -1.76 0.03 0.00 -0.11 0.00 0.00 41.96 39.95 3ciq s TYR 66 CO 0.03 0.27 0.38 1.52 -1.11 0.00 0.00 175.55 176.64 3ciq s TYR 67 N -0.59 -0.22 -0.04 2.71 1.13 0.90 0.58 117.35 121.82 3ciq s TYR 67 Ca 0.09 0.19 -0.16 0.00 -1.41 0.00 0.00 57.07 55.79 3ciq s TYR 67 Cb -0.12 0.18 0.03 0.00 -1.10 0.00 0.00 41.96 40.95 3ciq s TYR 67 CO 0.02 -0.53 0.35 -0.08 -2.51 0.00 0.00 175.55 172.79 3ciq s THR 68 N -2.30 0.04 0.12 -3.49 -1.32 -0.97 -0.48 115.64 107.24 3ciq s THR 68 Ca -0.06 -0.36 -0.30 0.00 -1.21 0.00 0.00 61.69 59.75 3ciq s THR 68 Cb -0.01 -0.63 -0.07 0.00 -1.51 0.00 0.00 72.50 70.29 3ciq s THR 68 CO -0.01 -0.20 1.17 -0.70 -2.21 0.00 0.00 174.62 172.67 3ciq s GLU 69 N -1.06 4.49 0.04 7.08 2.12 -1.26 -0.97 118.70 129.14 3ciq s GLU 69 Ca -0.11 1.77 -0.19 0.00 0.36 0.00 0.00 54.97 56.80 3ciq s GLU 69 Cb -0.04 -3.31 0.04 0.00 0.26 0.00 0.00 34.13 31.08 3ciq s GLU 69 CO 0.04 -0.13 0.43 -0.59 -0.54 0.00 0.00 175.26 174.47 3ciq s PHE 70 N 0.49 -0.29 -0.27 5.30 -0.71 -0.14 -4.93 117.98 117.42 3ciq s PHE 70 Ca 0.55 0.27 -0.02 0.00 -1.04 0.00 0.00 56.93 56.70 3ciq s PHE 70 Cb -0.30 0.24 0.04 0.00 -1.21 0.00 0.00 43.02 41.79 3ciq s PHE 70 CO 0.32 -0.58 -0.03 -0.08 -1.34 0.00 0.00 175.22 173.51 3ciq s THR 71 N -2.44 2.92 0.15 -4.49 -1.32 -1.26 -0.80 115.64 108.39 3ciq s THR 71 Ca -0.05 -1.20 -0.30 0.00 -1.21 0.00 0.00 61.69 58.92 3ciq s THR 71 Cb -0.01 -2.58 -0.07 0.00 -1.51 0.00 0.00 72.50 68.33 3ciq s THR 71 CO -0.02 0.05 1.21 -2.16 -2.21 0.00 0.00 174.62 171.49 3ciq s PRO 72 N 1.29 4.46 0.29 7.08 0.04 -1.26 -4.83 135.00 142.07 3ciq s PRO 72 Ca -0.03 1.86 0.11 0.00 0.04 0.00 0.00 61.00 62.99 3ciq s PRO 72 Cb -0.18 -3.27 -0.05 0.00 0.04 0.00 0.00 34.50 31.03 3ciq s PRO 72 CO -0.03 -0.16 -0.18 0.95 0.04 0.00 0.00 177.00 177.63 3ciq s THR 73 N 0.34 2.45 0.38 1.26 -4.23 -1.26 -1.85 115.64 112.72 3ciq s THR 73 Ca 0.55 -2.36 0.33 0.00 -1.18 0.00 0.00 61.69 59.03 3ciq s THR 73 Cb -0.32 -2.37 0.35 0.00 1.34 0.00 0.00 72.50 71.50 3ciq s THR 73 CO 0.34 -0.36 2.11 -0.33 -0.54 0.00 0.00 174.62 175.83 3ciq h GLU 74 N 2.22 0.00 0.03 3.99 5.08 -1.99 -3.12 114.58 120.78 3ciq h GLU 74 Ca -0.40 0.00 -0.34 0.00 -1.00 0.00 0.00 59.36 57.62 3ciq h GLU 74 Cb 1.26 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 30.46 3ciq h GLU 74 CO 0.62 0.07 -2.02 1.63 -1.00 0.00 0.00 179.01 178.30 3ciq n LYS 75 N -3.36 0.67 -2.37 2.33 5.02 -1.26 -4.95 118.16 114.24 3ciq n LYS 75 Ca -0.01 0.20 -0.41 0.00 -2.02 0.00 0.00 58.31 56.07 3ciq n LYS 75 Cb 0.23 -1.68 -0.04 0.00 -0.02 0.00 0.00 35.03 33.52 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 -6.19 7.11 -0.11 4.39 1.01 -1.18 -5.05 116.67 116.65 3ciq s ASP 76 Ca -0.13 2.38 0.02 0.00 0.71 0.00 0.00 52.55 55.52 3ciq s ASP 76 Cb 0.07 -2.63 -0.01 0.00 1.01 0.00 0.00 42.92 41.36 3ciq s ASP 76 CO 0.79 -0.28 -0.18 -0.70 0.21 0.00 0.00 175.17 175.01 3ciq s GLU 77 N -1.36 3.21 0.07 8.23 2.12 -1.26 -4.76 118.70 124.94 3ciq s GLU 77 Ca 0.47 -0.77 0.07 0.00 0.36 0.00 0.00 54.97 55.09 3ciq s GLU 77 Cb -0.34 -2.48 -0.04 0.00 0.26 0.00 0.00 34.13 31.54 3ciq s GLU 77 CO 0.43 0.21 -0.14 0.71 -0.54 0.00 0.00 175.26 175.94 3ciq s TYR 78 N 0.31 2.66 0.16 5.30 1.51 -1.26 -0.33 117.35 125.70 3ciq s TYR 78 Ca -0.14 -0.19 -0.14 0.00 -1.01 0.00 0.00 57.07 55.59 3ciq s TYR 78 Cb -0.17 -1.46 0.02 0.00 -0.11 0.00 0.00 41.96 40.24 3ciq s TYR 78 CO 0.07 0.34 0.38 0.00 -1.11 0.00 0.00 175.55 175.24 3ciq s ALA 79 N -1.06 -0.57 -0.14 3.71 0.00 -0.82 -1.14 121.76 121.74 3ciq s ALA 79 Ca 0.17 -0.42 0.01 0.00 0.00 0.00 0.00 51.96 51.72 3ciq s ALA 79 Cb -0.11 0.77 -0.01 0.00 0.00 0.00 0.00 23.12 23.78 3ciq s ALA 79 CO 0.09 -0.68 -0.15 0.00 0.00 0.00 0.00 175.76 175.01 3ciq s ARG 81 N 0.57 3.22 -0.09 0.00 3.52 0.84 -0.99 118.95 126.01 3ciq s ARG 81 Ca -0.09 -0.66 0.02 0.00 -0.13 0.00 0.00 55.73 54.87 3ciq s ARG 81 Cb -0.16 -2.61 0.01 0.00 -1.56 0.00 0.00 34.95 30.63 3ciq s ARG 81 CO 0.04 0.32 -0.15 0.08 -0.81 0.00 0.00 175.30 174.77 3ciq s VAL 82 N 0.09 1.40 -0.13 7.11 1.01 0.05 -0.46 120.40 129.47 3ciq s VAL 82 Ca -0.05 -0.61 -0.02 0.00 0.00 0.00 0.00 61.98 61.30 3ciq s VAL 82 Cb -0.15 -1.27 -0.03 0.00 0.00 0.00 0.00 36.38 34.94 3ciq s VAL 82 CO 0.04 0.42 -0.05 0.20 0.00 0.00 0.00 175.10 175.71 3ciq s ASN 83 N 0.77 4.77 0.00 3.32 0.01 0.87 -1.31 114.94 123.36 3ciq s ASN 83 Ca -0.12 -0.09 -0.18 0.00 -0.71 0.00 0.00 52.86 51.76 3ciq s ASN 83 Cb -0.16 -1.62 0.03 0.00 0.41 0.00 0.00 41.25 39.92 3ciq s ASN 83 CO 0.02 0.23 0.39 -2.28 -1.51 0.00 0.00 177.10 173.96 3ciq s HIS 84 N -0.00 -0.27 0.53 2.20 2.46 -1.26 -2.05 115.29 116.89 3ciq s HIS 84 Ca 0.00 0.35 0.19 0.00 0.47 0.00 0.00 55.06 56.07 3ciq s HIS 84 Cb -0.13 0.18 1.32 0.00 -0.13 0.00 0.00 32.58 33.82 3ciq s HIS 84 CO 0.03 -0.49 2.11 -0.39 -2.47 0.00 0.00 174.74 173.53 3ciq h VAL 85 N 3.41 0.91 0.00 0.89 -1.51 -1.95 -1.51 116.25 116.50 3ciq h VAL 85 Ca -0.30 0.00 -0.09 0.00 -1.23 0.00 0.00 66.70 65.08 3ciq h VAL 85 Cb 1.18 0.93 -0.01 0.00 -2.13 0.00 0.00 31.29 31.26 3ciq h VAL 85 CO 0.42 0.00 -0.43 0.71 -1.23 0.00 0.00 177.57 177.03 3ciq h THR 86 N 0.00 1.30 -3.30 7.19 1.35 -1.96 -3.43 112.91 114.05 3ciq h THR 86 Ca 0.06 -1.49 -0.58 0.00 -0.55 0.00 0.00 66.41 63.86 3ciq h THR 86 Cb 0.26 1.80 -0.09 0.00 -1.73 0.00 0.00 68.15 68.39 3ciq h THR 86 CO -0.00 0.42 -0.22 -0.76 -0.25 0.00 0.00 175.52 174.71 3ciq s LEU 87 N -8.02 4.27 0.22 3.87 1.43 -0.57 -4.95 118.68 114.93 3ciq s LEU 87 Ca -0.02 0.69 0.17 0.00 -1.03 0.00 0.00 54.13 53.94 3ciq s LEU 87 Cb 0.14 -2.55 0.03 0.00 0.03 0.00 0.00 46.19 43.83 3ciq s LEU 87 CO 0.73 0.05 1.23 0.77 0.23 0.00 0.00 176.35 179.36 3ciq h SER 88 N 6.64 0.00 -3.77 2.29 4.64 -1.84 -3.43 113.55 118.08 3ciq h SER 88 Ca -0.41 0.00 -0.67 0.00 -0.47 0.00 0.00 61.79 60.23 3ciq h SER 88 Cb 1.17 0.00 -0.32 0.00 -0.31 0.00 0.00 62.40 62.94 3ciq h SER 88 CO 0.75 0.41 -0.88 -1.10 -0.87 0.00 0.00 176.83 175.14 3ciq s GLN 89 N -3.03 2.64 0.08 4.77 -1.52 -1.26 -5.10 119.66 116.24 3ciq s GLN 89 Ca 0.02 -0.86 -0.30 0.00 -1.95 0.00 0.00 55.36 52.26 3ciq s GLN 89 Cb 0.08 -2.14 -0.10 0.00 -0.22 0.00 0.00 33.01 30.63 3ciq s GLN 89 CO 0.76 0.30 1.90 -1.25 -0.25 0.00 0.00 175.29 176.75 3ciq s PRO 90 N 0.03 4.14 -0.18 2.91 0.04 -1.26 -4.93 135.00 135.76 3ciq s PRO 90 Ca -0.09 2.60 -0.29 0.00 0.04 0.00 0.00 61.00 63.26 3ciq s PRO 90 Cb -0.15 -3.89 -0.00 0.00 0.04 0.00 0.00 34.50 30.50 3ciq s PRO 90 CO 0.05 -0.90 1.07 0.21 0.04 0.00 0.00 177.00 177.47 3ciq s LYS 91 N 3.64 4.31 -0.27 4.56 2.20 -0.43 -4.83 119.74 128.92 3ciq s LYS 91 Ca 0.85 1.43 -0.03 0.00 -0.36 0.00 0.00 55.97 57.85 3ciq s LYS 91 Cb -0.44 -3.62 0.03 0.00 -1.51 0.00 0.00 37.83 32.28 3ciq s LYS 91 CO 0.39 -0.54 -0.01 0.42 -0.36 0.00 0.00 175.35 175.25 3ciq s ILE 92 N 2.86 3.21 -0.23 5.43 1.01 -1.26 -0.77 121.20 131.45 3ciq s ILE 92 Ca 0.47 -1.02 -0.06 0.00 0.00 0.00 0.00 60.65 60.05 3ciq s ILE 92 Cb -0.17 -2.69 -0.02 0.00 0.01 0.00 0.00 42.46 39.58 3ciq s ILE 92 CO 0.11 0.09 0.02 -0.69 0.00 0.00 0.00 174.94 174.47 3ciq s VAL 93 N 1.36 3.92 0.51 2.92 1.01 -0.16 -4.96 120.40 125.00 3ciq s VAL 93 Ca -0.00 -0.31 -0.18 0.00 0.00 0.00 0.00 61.98 61.49 3ciq s VAL 93 Cb -0.18 -2.81 -0.08 0.00 0.00 0.00 0.00 36.38 33.32 3ciq s VAL 93 CO -0.02 0.39 1.00 -0.54 0.00 0.00 0.00 175.10 175.93 3ciq s LYS 94 N 1.42 3.84 -0.17 2.72 1.02 -1.26 -0.93 119.74 126.38 3ciq s LYS 94 Ca 0.05 1.12 -0.11 0.00 0.02 0.00 0.00 55.97 57.05 3ciq s LYS 94 Cb -0.15 -2.11 -0.05 0.00 -0.52 0.00 0.00 37.83 35.00 3ciq s LYS 94 CO 0.01 -0.37 0.19 -0.46 -0.92 0.00 0.00 175.35 173.80 3ciq s TRP 95 N -2.38 3.46 0.48 3.18 -0.00 -0.29 -4.87 118.94 118.52 3ciq s TRP 95 Ca 0.62 0.46 0.07 0.00 -0.00 0.00 0.00 56.10 57.25 3ciq s TRP 95 Cb -0.12 -2.19 0.00 0.00 -0.00 0.00 0.00 33.47 31.16 3ciq s TRP 95 CO 0.27 0.35 0.36 0.16 -0.00 0.00 0.00 176.95 178.09 3ciq s ASP 96 N 0.15 4.74 0.00 5.86 1.47 -1.26 -4.70 116.67 122.93 3ciq s ASP 96 Ca 0.12 -1.04 0.00 0.00 1.18 0.00 0.00 52.55 52.82 3ciq s ASP 96 Cb -0.12 -0.09 0.00 0.00 -0.34 0.00 0.00 42.92 42.37 3ciq s ASP 96 CO 0.01 -0.85 0.00 0.54 0.68 0.00 0.00 175.17 175.55