#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 -0.50 -0.42 2.02 2.07 -1.26 -5.14 121.20 117.97 3ciq s ILE 1 Ca 0.00 0.23 -0.15 0.00 -1.41 0.00 0.00 60.65 59.32 3ciq s ILE 1 Cb 0.00 -0.53 0.03 0.00 0.13 0.00 0.00 42.46 42.09 3ciq s ILE 1 CO 0.00 0.09 0.31 -1.58 -1.91 0.00 0.00 174.94 171.85 3ciq s GLN 2 N 2.49 2.96 0.02 3.50 2.00 -1.26 -4.84 119.66 124.52 3ciq s GLN 2 Ca 0.01 -1.08 0.01 0.00 -2.00 0.00 0.00 55.36 52.29 3ciq s GLN 2 Cb -0.12 -3.99 -0.02 0.00 0.80 0.00 0.00 33.01 29.68 3ciq s GLN 2 CO -0.10 -0.79 -0.04 1.03 -0.50 0.00 0.00 175.29 174.89 3ciq s ARG 3 N 1.67 0.31 0.31 1.67 0.52 -1.26 -5.12 118.95 117.04 3ciq s ARG 3 Ca 0.05 -0.50 -0.29 0.00 -0.52 0.00 0.00 55.73 54.47 3ciq s ARG 3 Cb -0.20 -0.04 -0.10 0.00 0.52 0.00 0.00 34.95 35.13 3ciq s ARG 3 CO 0.09 -0.01 1.39 -0.08 0.02 0.00 0.00 175.30 176.72 3ciq s THR 4 N -1.07 2.57 0.53 0.02 -1.32 -1.26 -4.20 115.64 110.91 3ciq s THR 4 Ca -0.10 0.54 -0.21 0.00 -1.21 0.00 0.00 61.69 60.71 3ciq s THR 4 Cb -0.08 -3.34 -0.06 0.00 -1.51 0.00 0.00 72.50 67.52 3ciq s THR 4 CO -0.00 0.11 1.18 -2.16 -2.21 0.00 0.00 174.62 171.54 3ciq s PRO 5 N -1.32 3.38 -0.05 7.08 0.04 -1.26 -4.90 135.00 137.96 3ciq s PRO 5 Ca 0.53 1.77 -0.01 0.00 0.04 0.00 0.00 61.00 63.33 3ciq s PRO 5 Cb -0.42 -2.14 -0.04 0.00 0.04 0.00 0.00 34.50 31.94 3ciq s PRO 5 CO 0.51 -0.87 0.03 0.15 0.04 0.00 0.00 177.00 176.87 3ciq s LYS 6 N -3.07 3.00 -0.08 4.56 1.02 0.18 -4.94 119.74 120.41 3ciq s LYS 6 Ca 0.71 -0.44 0.02 0.00 0.02 0.00 0.00 55.97 56.28 3ciq s LYS 6 Cb -0.28 -2.82 0.01 0.00 -0.52 0.00 0.00 37.83 34.22 3ciq s LYS 6 CO 0.33 0.68 -0.14 0.42 -0.92 0.00 0.00 175.35 175.72 3ciq s ILE 7 N -1.01 1.34 -0.15 2.17 1.01 -1.26 -1.55 121.20 121.75 3ciq s ILE 7 Ca 0.17 -0.58 0.01 0.00 0.00 0.00 0.00 60.65 60.24 3ciq s ILE 7 Cb -0.12 -1.21 -0.00 0.00 0.01 0.00 0.00 42.46 41.14 3ciq s ILE 7 CO 0.07 0.40 -0.16 -1.10 0.00 0.00 0.00 174.94 174.15 3ciq s GLN 8 N 0.73 3.20 -0.21 2.79 -1.52 0.18 -4.98 119.66 119.85 3ciq s GLN 8 Ca -0.13 -0.76 0.02 0.00 -1.95 0.00 0.00 55.36 52.54 3ciq s GLN 8 Cb -0.16 -2.60 0.03 0.00 -0.22 0.00 0.00 33.01 30.07 3ciq s GLN 8 CO 0.03 0.03 -0.16 0.08 -0.25 0.00 0.00 175.29 175.01 3ciq s VAL 9 N 0.78 2.14 0.12 1.09 1.01 -1.26 -0.68 120.40 123.61 3ciq s VAL 9 Ca -0.06 -1.17 -0.13 0.00 0.00 0.00 0.00 61.98 60.62 3ciq s VAL 9 Cb -0.15 -2.03 0.02 0.00 0.00 0.00 0.00 36.38 34.22 3ciq s VAL 9 CO 0.00 0.34 0.33 -0.72 0.00 0.00 0.00 175.10 175.05 3ciq s TYR 10 N 1.23 -0.01 0.19 5.22 1.13 -0.93 -4.77 117.35 119.40 3ciq s TYR 10 Ca 0.00 -0.35 -0.10 0.00 -1.41 0.00 0.00 57.07 55.22 3ciq s TYR 10 Cb -0.15 0.13 -0.07 0.00 -1.10 0.00 0.00 41.96 40.77 3ciq s TYR 10 CO -0.10 -0.67 0.51 -1.54 -2.51 0.00 0.00 175.55 171.23 3ciq s SER 11 N -2.85 6.63 0.12 -0.18 1.04 -1.26 0.06 113.70 117.27 3ciq s SER 11 Ca 0.06 0.88 -0.32 0.00 0.48 0.00 0.00 55.95 57.05 3ciq s SER 11 Cb 0.03 -2.21 -0.10 0.00 0.10 0.00 0.00 66.02 63.84 3ciq s SER 11 CO -0.09 -0.00 1.57 -0.09 0.98 0.00 0.00 173.24 175.60 3ciq h ARG 12 N 2.86 -0.59 -6.13 4.02 9.65 -1.18 -3.43 114.38 119.56 3ciq h ARG 12 Ca -0.47 0.04 -0.55 0.00 -1.10 0.00 0.00 59.98 57.89 3ciq h ARG 12 Cb 1.17 0.14 -0.09 0.00 -1.39 0.00 0.00 29.97 29.80 3ciq h ARG 12 CO 0.69 -0.40 -0.60 -0.06 2.80 0.00 0.00 179.97 182.41 3ciq s PHE 13 N -5.83 2.69 0.27 2.20 0.40 -1.26 -5.03 117.98 111.42 3ciq s PHE 13 Ca -0.16 -0.31 -0.30 0.00 -0.60 0.00 0.00 56.93 55.56 3ciq s PHE 13 Cb 0.08 -1.42 -0.14 0.00 0.51 0.00 0.00 43.02 42.06 3ciq s PHE 13 CO 0.63 0.49 1.24 -2.30 0.70 0.00 0.00 175.22 175.98 3ciq n PRO 14 N -1.01 1.76 -1.99 0.24 -0.02 -1.26 -4.88 135.00 127.84 3ciq n PRO 14 Ca -0.05 0.62 -0.42 0.00 -2.02 0.00 0.00 63.50 61.63 3ciq n PRO 14 Cb 0.60 -2.17 -0.03 0.00 -0.02 0.00 0.00 33.50 31.89 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 -0.59 3.72 -0.17 3.55 0.00 -1.26 -5.01 121.76 122.00 3ciq s ALA 15 Ca 0.63 1.28 0.00 0.00 0.00 0.00 0.00 51.96 53.87 3ciq s ALA 15 Cb -0.67 -3.61 0.04 0.00 0.00 0.00 0.00 23.12 18.87 3ciq s ALA 15 CO 0.56 -0.79 -0.08 -1.21 0.00 0.00 0.00 175.76 174.24 3ciq s GLU 16 N 1.37 1.74 -0.22 0.00 2.02 -1.26 -5.09 118.70 117.25 3ciq s GLU 16 Ca 0.69 -0.58 -0.35 0.00 0.02 0.00 0.00 54.97 54.75 3ciq s GLU 16 Cb -0.41 -2.08 -0.12 0.00 0.10 0.00 0.00 34.13 31.62 3ciq s GLU 16 CO 0.31 -0.38 1.97 0.09 0.02 0.00 0.00 175.26 177.27 3ciq n ASN 17 N 4.82 2.81 0.00 -0.19 3.02 -1.26 -0.95 115.26 123.50 3ciq n ASN 17 Ca -0.13 0.77 0.00 0.00 -0.03 0.00 0.00 54.58 55.19 3ciq n ASN 17 Cb 0.48 -1.30 0.00 0.00 -0.61 0.00 0.00 39.78 38.35 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 5.11 0.68 3.42 7.41 0.00 0.22 -5.00 105.19 117.03 3ciq n GLY 18 Ca 0.30 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.99 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 -0.66 2.99 0.48 1.61 2.20 -0.13 -4.98 119.74 121.25 3ciq s LYS 19 Ca 0.00 -0.68 -0.23 0.00 -0.36 0.00 0.00 55.97 54.69 3ciq s LYS 19 Cb 0.00 -2.53 -0.08 0.00 -1.51 0.00 0.00 37.83 33.71 3ciq s LYS 19 CO 0.00 0.40 1.20 0.45 -0.36 0.00 0.00 175.35 177.04 3ciq n SER 20 N 2.97 2.08 -2.57 1.43 2.88 -1.26 -4.24 113.62 114.91 3ciq n SER 20 Ca -0.18 1.02 -0.09 0.00 -1.33 0.00 0.00 58.87 58.29 3ciq n SER 20 Cb 0.52 -1.47 0.01 0.00 -0.75 0.00 0.00 64.21 62.52 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 -0.15 -1.73 -4.24 -3.46 2.85 -0.10 -4.99 115.26 103.43 3ciq n ASN 21 Ca 0.09 -2.43 -0.25 0.00 -0.11 0.00 0.00 54.58 51.87 3ciq n ASN 21 Cb 0.42 2.95 -0.14 0.00 1.24 0.00 0.00 39.78 44.24 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 -3.22 1.77 -0.19 1.20 0.40 -1.26 -1.54 117.98 115.15 3ciq s PHE 22 Ca 0.17 -0.37 -0.05 0.00 -0.60 0.00 0.00 56.93 56.08 3ciq s PHE 22 Cb -0.03 -1.07 -0.03 0.00 0.51 0.00 0.00 43.02 42.40 3ciq s PHE 22 CO 0.12 0.07 0.01 -1.17 0.70 0.00 0.00 175.22 174.95 3ciq s LEU 23 N -1.05 3.37 -0.10 -0.37 2.96 -0.13 -0.53 118.68 122.83 3ciq s LEU 23 Ca 0.07 -0.13 -0.03 0.00 -0.22 0.00 0.00 54.13 53.82 3ciq s LEU 23 Cb -0.09 -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 0.03 0.20 -1.32 0.00 0.00 176.35 175.38 3ciq s ASN 24 N 0.76 5.50 -0.23 3.68 0.01 0.11 -2.30 114.94 122.46 3ciq s ASN 24 Ca 0.01 0.22 0.00 0.00 -0.71 0.00 0.00 52.86 52.37 3ciq s ASN 24 Cb -0.14 -1.62 0.06 0.00 0.41 0.00 0.00 41.25 39.96 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 1.47 3.25 -0.07 0.00 5.04 0.15 -0.46 117.35 126.72 3ciq s TYR 26 Ca -0.04 0.35 0.04 0.00 -2.44 0.00 0.00 57.07 54.99 3ciq s TYR 26 Cb -0.19 -2.52 -0.01 0.00 0.35 0.00 0.00 41.96 39.59 3ciq s TYR 26 CO -0.07 -0.20 -0.21 0.08 -1.34 0.00 0.00 175.55 173.81 3ciq s VAL 27 N 1.94 2.44 0.04 3.14 1.01 -0.22 -0.65 120.40 128.10 3ciq s VAL 27 Ca 0.13 -0.92 0.01 0.00 0.00 0.00 0.00 61.98 61.21 3ciq s VAL 27 Cb -0.16 -1.93 -0.02 0.00 0.00 0.00 0.00 36.38 34.27 3ciq s VAL 27 CO 0.10 0.56 -0.06 -0.94 0.00 0.00 0.00 175.10 174.76 3ciq s SER 28 N -0.12 0.62 0.00 3.32 1.04 -0.59 -1.38 113.70 116.59 3ciq s SER 28 Ca -0.04 -0.55 0.00 0.00 0.48 0.00 0.00 55.95 55.84 3ciq s SER 28 Cb -0.14 0.07 0.00 0.00 0.10 0.00 0.00 66.02 66.05 3ciq s SER 28 CO 0.04 -0.26 0.00 0.61 0.98 0.00 0.00 173.24 174.61 3ciq n GLY 29 N 1.45 1.06 3.35 7.32 0.00 -0.84 0.47 105.19 117.99 3ciq n GLY 29 Ca -0.23 -0.52 -0.32 0.00 0.00 0.00 0.00 46.02 44.96 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 -1.82 2.44 -0.22 1.61 0.40 -1.26 -0.58 117.98 118.55 3ciq s PHE 30 Ca 0.00 -0.39 -0.07 0.00 -0.60 0.00 0.00 56.93 55.87 3ciq s PHE 30 Cb 0.00 -1.54 0.03 0.00 0.51 0.00 0.00 43.02 42.01 3ciq s PHE 30 CO 0.00 0.00 0.15 0.72 0.70 0.00 0.00 175.22 176.79 3ciq n HIS 31 N 2.46 -4.03 0.06 0.36 8.25 0.34 -4.81 115.22 117.85 3ciq n HIS 31 Ca -0.16 2.15 -0.12 0.00 -0.26 0.00 0.00 57.72 59.33 3ciq n HIS 31 Cb 0.51 -3.77 -0.06 0.00 1.12 0.00 0.00 29.99 27.80 3ciq n HIS 31 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 3ciq h PRO 32 N 3.78 -0.15 -6.72 -0.41 0.11 -1.92 -3.47 132.00 123.22 3ciq h PRO 32 Ca -0.33 0.01 -0.45 0.00 0.11 0.00 0.00 66.00 65.34 3ciq h PRO 32 Cb 0.78 0.03 -0.01 0.00 0.11 0.00 0.00 31.00 31.91 3ciq h PRO 32 CO 0.04 -0.10 -0.89 -1.13 -0.21 0.00 0.00 178.00 175.71 3ciq n SER 33 N -5.20 -3.70 -3.81 -2.05 3.41 -1.26 -1.45 113.62 99.55 3ciq n SER 33 Ca -0.06 -0.93 -0.27 0.00 -0.26 0.00 0.00 58.87 57.34 3ciq n SER 33 Cb 0.13 -1.31 0.04 0.00 -0.26 0.00 0.00 64.21 62.81 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 -1.88 -4.29 -4.71 4.04 9.92 -1.26 -4.83 116.55 113.53 3ciq n ASP 34 Ca -0.20 -0.74 -0.43 0.00 -0.53 0.00 0.00 54.79 52.89 3ciq n ASP 34 Cb 0.53 -4.14 -0.01 0.00 -0.64 0.00 0.00 41.12 36.86 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 -4.65 1.43 -3.85 0.53 3.06 -0.53 -4.99 119.36 110.36 3ciq n ILE 35 Ca -0.04 -0.36 -0.36 0.00 -2.50 0.00 0.00 62.75 59.50 3ciq n ILE 35 Cb 0.56 -1.69 -0.13 0.00 0.54 0.00 0.00 39.64 38.92 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 -1.11 3.56 -0.09 9.51 2.02 -0.57 -4.99 118.70 127.04 3ciq s GLU 36 Ca 0.61 -0.53 0.03 0.00 0.02 0.00 0.00 54.97 55.10 3ciq s GLU 36 Cb -0.56 -3.19 0.01 0.00 0.10 0.00 0.00 34.13 30.49 3ciq s GLU 36 CO 0.55 -0.16 -0.17 0.08 0.02 0.00 0.00 175.26 175.58 3ciq s VAL 37 N 1.48 1.53 0.06 2.63 1.01 -1.26 0.16 120.40 126.01 3ciq s VAL 37 Ca 0.05 -0.70 0.06 0.00 0.00 0.00 0.00 61.98 61.40 3ciq s VAL 37 Cb -0.15 -1.37 -0.03 0.00 0.00 0.00 0.00 36.38 34.84 3ciq s VAL 37 CO 0.01 0.44 -0.17 -1.81 0.00 0.00 0.00 175.10 173.58 3ciq s ASP 38 N 0.65 2.02 -0.15 3.32 1.01 0.34 -5.00 116.67 118.86 3ciq s ASP 38 Ca -0.14 -0.57 -0.06 0.00 0.71 0.00 0.00 52.55 52.49 3ciq s ASP 38 Cb -0.16 -0.12 -0.04 0.00 1.01 0.00 0.00 42.92 43.61 3ciq s ASP 38 CO 0.04 0.03 0.06 -0.76 0.21 0.00 0.00 175.17 174.75 3ciq s LEU 39 N -1.49 3.86 -0.12 1.23 1.43 -1.26 -0.25 118.68 122.07 3ciq s LEU 39 Ca 0.03 0.16 -0.01 0.00 -1.03 0.00 0.00 54.13 53.28 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 0.26 -0.09 -0.76 0.23 0.00 0.00 176.35 176.02 3ciq s LEU 40 N -0.16 2.98 -0.44 1.79 1.43 0.37 -1.08 118.68 123.56 3ciq s LEU 40 Ca 0.07 -0.19 -0.08 0.00 -1.03 0.00 0.00 54.13 52.90 3ciq s LEU 40 Cb -0.12 -1.68 0.10 0.00 0.03 0.00 0.00 46.19 44.52 3ciq s LEU 40 CO 0.01 0.22 0.28 -0.75 0.23 0.00 0.00 176.35 176.35 3ciq s LYS 41 N 0.03 2.49 -1.37 1.70 2.20 0.18 -2.10 119.74 122.87 3ciq s LYS 41 Ca -0.02 -1.62 -0.09 0.00 -0.36 0.00 0.00 55.97 53.88 3ciq s LYS 41 Cb -0.14 -3.81 0.01 0.00 -1.51 0.00 0.00 37.83 32.39 3ciq s LYS 41 CO 0.04 -1.06 1.17 0.09 -0.36 0.00 0.00 175.35 175.23 3ciq n ASN 42 N 4.88 -6.31 0.00 1.43 3.02 -0.13 -2.09 115.26 116.06 3ciq n ASN 42 Ca -0.08 -0.55 0.00 0.00 -0.03 0.00 0.00 54.58 53.92 3ciq n ASN 42 Cb 0.42 -4.97 0.00 0.00 -0.61 0.00 0.00 39.78 34.62 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 -1.99 2.89 3.76 7.41 0.00 -1.26 -5.00 105.19 110.99 3ciq n GLY 43 Ca 0.01 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.64 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 -0.21 4.34 0.32 1.61 2.56 -0.89 -4.96 118.70 121.48 3ciq s GLU 44 Ca 0.00 0.78 -0.29 0.00 0.00 0.00 0.00 54.97 55.46 3ciq s GLU 44 Cb 0.00 -3.35 -0.11 0.00 2.00 0.00 0.00 34.13 32.68 3ciq s GLU 44 CO 0.00 0.35 1.48 0.50 -0.56 0.00 0.00 175.26 177.04 3ciq s ARG 45 N -0.17 4.18 -0.12 4.30 3.52 -1.26 0.51 118.95 129.92 3ciq s ARG 45 Ca 0.32 2.47 -0.21 0.00 -0.13 0.00 0.00 55.73 58.18 3ciq s ARG 45 Cb -0.19 -3.03 -0.04 0.00 -1.56 0.00 0.00 34.95 30.14 3ciq s ARG 45 CO 0.18 -0.49 0.60 0.42 -0.81 0.00 0.00 175.30 175.19 3ciq s ILE 46 N -0.56 5.10 0.01 4.11 1.01 -0.25 -4.79 121.20 125.84 3ciq s ILE 46 Ca 0.57 1.19 -0.12 0.00 0.00 0.00 0.00 60.65 62.29 3ciq s ILE 46 Cb -0.45 -3.93 -0.07 0.00 0.01 0.00 0.00 42.46 38.02 3ciq s ILE 46 CO 0.53 0.25 1.04 -0.33 0.00 0.00 0.00 174.94 176.42 3ciq h GLU 47 N 6.91 -0.43 -3.65 2.79 4.39 -1.94 -3.38 114.58 119.27 3ciq h GLU 47 Ca -0.39 0.03 -0.76 0.00 0.34 0.00 0.00 59.36 58.58 3ciq h GLU 47 Cb 1.18 0.10 -0.17 0.00 -0.10 0.00 0.00 28.75 29.76 3ciq h GLU 47 CO 0.76 -0.28 1.82 1.63 -1.16 0.00 0.00 179.01 181.78 3ciq n LYS 48 N -3.34 3.65 -3.64 2.33 5.02 -1.26 -4.97 118.16 115.95 3ciq n LYS 48 Ca -0.05 -3.66 -0.33 0.00 -2.02 0.00 0.00 58.31 52.25 3ciq n LYS 48 Cb 0.17 -2.91 -0.05 0.00 -0.02 0.00 0.00 35.03 32.23 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 0.32 5.14 0.25 -0.18 -7.23 -1.26 -4.71 120.40 112.72 3ciq s VAL 49 Ca 0.39 0.20 0.09 0.00 -1.81 0.00 0.00 61.98 60.86 3ciq s VAL 49 Cb 0.07 -3.62 -0.05 0.00 0.56 0.00 0.00 36.38 33.34 3ciq s VAL 49 CO 0.01 0.14 -0.15 -1.61 -0.31 0.00 0.00 175.10 173.18 3ciq s GLU 50 N -2.35 1.51 0.01 4.82 2.02 0.46 -4.98 118.70 120.20 3ciq s GLU 50 Ca 0.38 -1.70 -0.03 0.00 0.02 0.00 0.00 54.97 53.63 3ciq s GLU 50 Cb -0.13 -1.39 -0.01 0.00 0.10 0.00 0.00 34.13 32.70 3ciq s GLU 50 CO 0.22 0.22 0.05 -3.38 0.02 0.00 0.00 175.26 172.38 3ciq s HIS 51 N -2.79 0.17 1.03 1.61 -3.43 -1.26 -0.09 115.29 110.54 3ciq s HIS 51 Ca 0.27 -0.38 -0.14 0.00 -0.80 0.00 0.00 55.06 54.00 3ciq s HIS 51 Cb -0.02 -0.13 0.21 0.00 -1.43 0.00 0.00 32.58 31.21 3ciq s HIS 51 CO 0.11 -0.25 1.12 -1.54 -2.00 0.00 0.00 174.74 172.18 3ciq s SER 52 N -1.51 2.37 0.80 7.38 1.04 0.43 -5.00 113.70 119.20 3ciq s SER 52 Ca -0.14 0.93 -0.13 0.00 0.48 0.00 0.00 55.95 57.09 3ciq s SER 52 Cb -0.08 -1.43 0.08 0.00 0.10 0.00 0.00 66.02 64.69 3ciq s SER 52 CO -0.00 -3.26 1.16 -1.81 0.98 0.00 0.00 173.24 170.31 3ciq s ASP 53 N -3.78 3.84 -0.15 7.02 1.01 -1.26 -4.69 116.67 118.66 3ciq s ASP 53 Ca 0.67 2.20 -0.23 0.00 0.71 0.00 0.00 52.55 55.91 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 -2.49 0.70 -0.22 0.21 0.00 0.00 175.17 173.93 3ciq s LEU 54 N -5.76 4.21 -0.05 1.23 2.96 -1.26 -4.61 118.68 115.39 3ciq s LEU 54 Ca 0.69 1.03 -0.10 0.00 -0.22 0.00 0.00 54.13 55.54 3ciq s LEU 54 Cb -0.25 -3.03 -0.05 0.00 0.50 0.00 0.00 46.19 43.36 3ciq s LEU 54 CO 0.51 -0.25 0.26 -0.44 -1.32 0.00 0.00 176.35 175.12 3ciq s SER 55 N 1.04 6.57 0.09 3.68 0.01 -0.26 -4.98 113.70 119.84 3ciq s SER 55 Ca 0.34 0.67 -0.11 0.00 1.31 0.00 0.00 55.95 58.17 3ciq s SER 55 Cb -0.17 -2.14 0.01 0.00 0.21 0.00 0.00 66.02 63.93 3ciq s SER 55 CO 0.13 0.35 0.24 0.72 0.41 0.00 0.00 173.24 175.10 3ciq s PHE 56 N -1.09 0.05 0.50 2.43 -0.12 -1.26 -1.04 117.98 117.44 3ciq s PHE 56 Ca 0.20 -0.41 0.02 0.00 -0.05 0.00 0.00 56.93 56.70 3ciq s PHE 56 Cb -0.14 0.02 -0.02 0.00 -0.63 0.00 0.00 43.02 42.26 3ciq s PHE 56 CO 0.09 -0.57 0.04 -1.54 -0.05 0.00 0.00 175.22 173.20 3ciq s SER 57 N -2.72 4.15 0.40 1.98 1.04 -0.80 -5.00 113.70 112.75 3ciq s SER 57 Ca 0.03 -1.56 0.19 0.00 0.48 0.00 0.00 55.95 55.09 3ciq s SER 57 Cb 0.03 0.36 1.12 0.00 0.10 0.00 0.00 66.02 67.64 3ciq s SER 57 CO -0.10 -0.81 1.77 0.11 0.98 0.00 0.00 173.24 175.19 3ciq h LYS 58 N 1.36 0.36 -0.11 4.02 1.57 -2.03 0.36 116.57 122.10 3ciq h LYS 58 Ca -0.43 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.32 3ciq h LYS 58 Cb 1.30 -0.08 0.00 0.00 0.08 0.00 0.00 32.23 33.53 3ciq h LYS 58 CO 0.74 0.24 0.00 -0.40 -0.57 0.00 0.00 179.45 179.46 3ciq n ASP 59 N -4.61 0.94 -1.70 0.86 5.75 -1.26 -4.91 116.55 111.62 3ciq n ASP 59 Ca 0.25 -1.64 -0.16 0.00 -0.01 0.00 0.00 54.79 53.23 3ciq n ASP 59 Cb 0.89 -0.07 -0.02 0.00 -1.03 0.00 0.00 41.12 40.90 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 -0.63 -2.41 2.11 7.02 0.13 -4.57 117.44 118.96 3ciq n TRP 60 Ca 0.14 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.25 3ciq n TRP 60 Cb 0.20 -3.16 -0.02 0.00 -2.42 0.00 0.00 31.31 25.91 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 -2.37 6.44 0.06 -0.99 1.04 -1.26 -0.50 113.70 116.12 3ciq s SER 61 Ca 0.00 2.16 -0.05 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 63.51 3ciq s SER 61 CO 0.00 -0.72 0.08 0.72 0.98 0.00 0.00 173.24 174.30 3ciq s PHE 62 N -1.63 0.32 0.08 5.02 -0.71 0.25 -1.91 117.98 119.40 3ciq s PHE 62 Ca 0.61 -0.77 -0.04 0.00 -1.04 0.00 0.00 56.93 55.69 3ciq s PHE 62 Cb -0.25 -0.22 -0.03 0.00 -1.21 0.00 0.00 43.02 41.32 3ciq s PHE 62 CO 0.30 -0.44 0.07 1.52 -1.34 0.00 0.00 175.22 175.34 3ciq s TYR 63 N -3.63 0.44 -0.28 3.49 -0.85 -0.20 -1.99 117.35 114.33 3ciq s TYR 63 Ca 0.04 -0.92 -0.25 0.00 -0.52 0.00 0.00 57.07 55.41 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 -0.47 1.05 -1.17 -1.52 0.00 0.00 175.55 173.35 3ciq s LEU 64 N -2.92 -0.43 -0.13 -3.49 2.96 -0.48 -1.11 118.68 113.09 3ciq s LEU 64 Ca 0.09 0.81 0.03 0.00 -0.22 0.00 0.00 54.13 54.85 3ciq s LEU 64 Cb 0.07 1.84 0.01 0.00 0.50 0.00 0.00 46.19 48.60 3ciq s LEU 64 CO -0.08 -0.15 -0.22 -0.22 -1.32 0.00 0.00 176.35 174.36 3ciq s LEU 65 N 0.18 2.10 -0.10 -0.68 2.96 -1.26 -1.06 118.68 120.82 3ciq s LEU 65 Ca 0.03 -0.59 -0.02 0.00 -0.22 0.00 0.00 54.13 53.34 3ciq s LEU 65 Cb -0.05 -1.43 -0.03 0.00 0.50 0.00 0.00 46.19 45.18 3ciq s LEU 65 CO -0.07 0.10 -0.03 -0.31 -1.32 0.00 0.00 176.35 174.73 3ciq s TYR 66 N 0.67 3.06 0.05 5.38 1.51 0.39 -0.43 117.35 127.99 3ciq s TYR 66 Ca -0.11 0.03 -0.15 0.00 -1.01 0.00 0.00 57.07 55.84 3ciq s TYR 66 Cb -0.16 -1.81 0.02 0.00 -0.11 0.00 0.00 41.96 39.90 3ciq s TYR 66 CO 0.01 0.31 0.33 1.52 -1.11 0.00 0.00 175.55 176.62 3ciq s TYR 67 N -0.56 -0.14 -0.02 2.71 1.13 0.88 0.56 117.35 121.90 3ciq s TYR 67 Ca 0.09 0.02 -0.18 0.00 -1.41 0.00 0.00 57.07 55.59 3ciq s TYR 67 Cb -0.12 0.13 0.03 0.00 -1.10 0.00 0.00 41.96 40.90 3ciq s TYR 67 CO 0.02 -0.53 0.38 -0.08 -2.51 0.00 0.00 175.55 172.83 3ciq s THR 68 N -2.62 0.05 0.14 -3.49 -1.32 -0.97 -0.41 115.64 107.02 3ciq s THR 68 Ca -0.04 -0.38 -0.27 0.00 -1.21 0.00 0.00 61.69 59.79 3ciq s THR 68 Cb -0.01 -0.69 -0.07 0.00 -1.51 0.00 0.00 72.50 70.23 3ciq s THR 68 CO -0.04 -0.21 0.83 -0.70 -2.21 0.00 0.00 174.62 172.29 3ciq s GLU 69 N -1.27 4.61 0.16 7.08 2.12 -1.26 -0.96 118.70 129.19 3ciq s GLU 69 Ca -0.13 1.23 -0.19 0.00 0.36 0.00 0.00 54.97 56.24 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 0.05 0.43 0.51 -0.59 -0.54 0.00 0.00 175.26 175.12 3ciq s PHE 70 N -0.69 -0.28 -0.28 5.30 -0.71 -0.59 -4.96 117.98 115.78 3ciq s PHE 70 Ca 0.39 -0.02 -0.02 0.00 -1.04 0.00 0.00 56.93 56.23 3ciq s PHE 70 Cb -0.23 0.40 0.04 0.00 -1.21 0.00 0.00 43.02 42.02 3ciq s PHE 70 CO 0.27 -0.83 -0.01 0.95 -1.34 0.00 0.00 175.22 174.26 3ciq s THR 71 N -3.81 3.05 0.39 -4.49 -4.23 -1.26 -0.93 115.64 104.35 3ciq s THR 71 Ca 0.05 -1.20 -0.27 0.00 -1.18 0.00 0.00 61.69 59.09 3ciq s THR 71 Cb -0.00 -2.67 -0.09 0.00 1.34 0.00 0.00 72.50 71.08 3ciq s THR 71 CO -0.09 0.01 1.32 -2.16 -0.54 0.00 0.00 174.62 173.16 3ciq s PRO 72 N 1.30 4.05 0.28 3.99 0.04 -1.26 -4.80 135.00 138.59 3ciq s PRO 72 Ca -0.03 2.21 0.02 0.00 0.04 0.00 0.00 61.00 63.24 3ciq s PRO 72 Cb -0.18 -2.83 -0.05 0.00 0.04 0.00 0.00 34.50 31.48 3ciq s PRO 72 CO -0.02 -0.45 0.11 0.95 0.04 0.00 0.00 177.00 177.64 3ciq s THR 73 N -1.22 0.49 0.20 1.26 -4.23 -1.26 -0.61 115.64 110.27 3ciq s THR 73 Ca 0.55 -2.00 -0.10 0.00 -1.18 0.00 0.00 61.69 58.96 3ciq s THR 73 Cb -0.39 -2.60 0.12 0.00 1.34 0.00 0.00 72.50 70.98 3ciq s THR 73 CO 0.51 0.00 1.79 -0.33 -0.54 0.00 0.00 174.62 176.05 3ciq h GLU 74 N 2.32 0.57 -0.08 3.99 5.08 -1.97 -3.22 114.58 121.27 3ciq h GLU 74 Ca -0.37 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 57.96 3ciq h GLU 74 Cb 1.25 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 30.37 3ciq h GLU 74 CO 0.58 0.38 0.00 1.63 -1.00 0.00 0.00 179.01 180.60 3ciq n LYS 75 N -4.85 2.35 -3.49 2.33 5.02 -1.26 -4.93 118.16 113.34 3ciq n LYS 75 Ca 0.07 -1.98 -0.38 0.00 -2.02 0.00 0.00 58.31 54.01 3ciq n LYS 75 Cb 0.18 -1.47 -0.08 0.00 -0.02 0.00 0.00 35.03 33.63 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 -1.92 6.30 -0.11 4.39 1.01 -1.22 -5.05 116.67 120.07 3ciq s ASP 76 Ca 0.30 0.34 -0.06 0.00 0.71 0.00 0.00 52.55 53.84 3ciq s ASP 76 Cb 0.20 -2.18 -0.04 0.00 1.01 0.00 0.00 42.92 41.91 3ciq s ASP 76 CO 0.30 -0.04 0.11 -1.61 0.21 0.00 0.00 175.17 174.15 3ciq s GLU 77 N 1.29 3.34 0.05 8.23 0.41 -1.26 -4.76 118.70 126.01 3ciq s GLU 77 Ca 0.14 -0.20 0.06 0.00 -0.41 0.00 0.00 54.97 54.57 3ciq s GLU 77 Cb -0.14 -3.10 -0.02 0.00 -1.78 0.00 0.00 34.13 29.08 3ciq s GLU 77 CO 0.07 0.76 -0.17 0.71 -0.49 0.00 0.00 175.26 176.14 3ciq s TYR 78 N -1.01 1.50 0.17 1.61 1.51 -1.26 -0.95 117.35 118.91 3ciq s TYR 78 Ca 0.15 -0.37 -0.14 0.00 -1.01 0.00 0.00 57.07 55.70 3ciq s TYR 78 Cb -0.12 -0.88 0.01 0.00 -0.11 0.00 0.00 41.96 40.87 3ciq s TYR 78 CO 0.04 0.08 0.41 0.00 -1.11 0.00 0.00 175.55 174.97 3ciq s ALA 79 N -0.89 -0.58 -0.14 3.71 0.00 -0.89 -0.32 121.76 122.64 3ciq s ALA 79 Ca 0.04 -0.45 0.01 0.00 0.00 0.00 0.00 51.96 51.56 3ciq s ALA 79 Cb -0.09 0.81 -0.00 0.00 0.00 0.00 0.00 23.12 23.84 3ciq s ALA 79 CO 0.02 -0.71 -0.17 0.00 0.00 0.00 0.00 175.76 174.90 3ciq s ARG 81 N 0.62 3.30 -0.09 0.00 3.52 0.65 -0.81 118.95 126.14 3ciq s ARG 81 Ca -0.09 -0.64 0.02 0.00 -0.13 0.00 0.00 55.73 54.89 3ciq s ARG 81 Cb -0.16 -2.65 0.01 0.00 -1.56 0.00 0.00 34.95 30.59 3ciq s ARG 81 CO 0.03 0.30 -0.15 0.08 -0.81 0.00 0.00 175.30 174.74 3ciq s VAL 82 N 0.14 1.43 -0.16 7.11 1.01 -0.45 -0.50 120.40 128.98 3ciq s VAL 82 Ca -0.05 -0.64 -0.03 0.00 0.00 0.00 0.00 61.98 61.26 3ciq s VAL 82 Cb -0.15 -1.29 -0.02 0.00 0.00 0.00 0.00 36.38 34.92 3ciq s VAL 82 CO 0.04 0.42 -0.04 0.20 0.00 0.00 0.00 175.10 175.72 3ciq s ASN 83 N 0.72 4.69 0.04 3.32 0.01 0.12 -1.86 114.94 121.99 3ciq s ASN 83 Ca -0.13 -0.17 -0.13 0.00 -0.71 0.00 0.00 52.86 51.72 3ciq s ASN 83 Cb -0.16 -1.77 0.02 0.00 0.41 0.00 0.00 41.25 39.75 3ciq s ASN 83 CO 0.03 0.15 0.28 -2.28 -1.51 0.00 0.00 177.10 173.77 3ciq s HIS 84 N 0.48 -0.08 0.54 2.20 2.46 -1.26 -1.51 115.29 118.11 3ciq s HIS 84 Ca -0.04 -0.05 0.30 0.00 0.47 0.00 0.00 55.06 55.74 3ciq s HIS 84 Cb -0.14 0.07 1.74 0.00 -0.13 0.00 0.00 32.58 34.12 3ciq s HIS 84 CO 0.03 -0.48 2.20 -0.39 -2.47 0.00 0.00 174.74 173.63 3ciq h VAL 85 N 3.32 0.51 0.00 0.89 -1.51 -1.92 -1.10 116.25 116.43 3ciq h VAL 85 Ca -0.32 -0.17 0.00 0.00 -1.23 0.00 0.00 66.70 64.98 3ciq h VAL 85 Cb 1.20 1.11 0.00 0.00 -2.13 0.00 0.00 31.29 31.47 3ciq h VAL 85 CO 0.46 0.04 -0.07 0.35 -1.23 0.00 0.00 177.57 177.12 3ciq n THR 86 N -3.74 0.58 -3.68 7.19 -2.24 -1.26 -4.81 114.28 106.32 3ciq n THR 86 Ca -0.03 -0.29 -0.35 0.00 -2.27 0.00 0.00 64.05 61.11 3ciq n THR 86 Cb 0.13 -0.54 -0.08 0.00 -2.10 0.00 0.00 70.33 67.75 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 -4.51 4.22 0.11 3.22 1.43 -0.42 -4.93 118.68 117.79 3ciq s LEU 87 Ca 0.10 0.30 0.01 0.00 -1.03 0.00 0.00 54.13 53.52 3ciq s LEU 87 Cb 0.12 -2.16 -0.20 0.00 0.03 0.00 0.00 46.19 43.98 3ciq s LEU 87 CO 0.61 0.16 1.24 0.77 0.23 0.00 0.00 176.35 179.36 3ciq h SER 88 N 6.68 0.23 -4.42 2.29 4.64 -1.87 -3.43 113.55 117.66 3ciq h SER 88 Ca -0.41 -0.23 -0.40 0.00 -0.47 0.00 0.00 61.79 60.28 3ciq h SER 88 Cb 1.15 -0.07 -0.23 0.00 -0.31 0.00 0.00 62.40 62.94 3ciq h SER 88 CO 0.76 1.15 -0.78 -1.10 -0.87 0.00 0.00 176.83 175.99 3ciq s GLN 89 N -2.79 0.81 0.11 4.77 -0.21 -1.26 -5.11 119.66 115.97 3ciq s GLN 89 Ca -0.02 -0.80 -0.31 0.00 0.02 0.00 0.00 55.36 54.25 3ciq s GLN 89 Cb 0.09 -0.78 -0.11 0.00 1.00 0.00 0.00 33.01 33.21 3ciq s GLN 89 CO 0.85 0.18 1.86 -0.35 -2.12 0.00 0.00 175.29 175.71 3ciq n PRO 90 N 1.67 2.80 -2.81 2.91 -0.04 -1.26 -4.93 135.00 133.33 3ciq n PRO 90 Ca -0.20 1.02 -0.42 0.00 -0.04 0.00 0.00 63.50 63.86 3ciq n PRO 90 Cb 0.55 -2.92 -0.03 0.00 -0.04 0.00 0.00 33.50 31.05 3ciq n PRO 90 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 3ciq s LYS 91 N 3.00 4.36 -0.22 0.54 2.20 -0.77 -4.85 119.74 123.99 3ciq s LYS 91 Ca 0.83 1.18 -0.04 0.00 -0.36 0.00 0.00 55.97 57.57 3ciq s LYS 91 Cb -0.48 -3.55 -0.01 0.00 -1.51 0.00 0.00 37.83 32.27 3ciq s LYS 91 CO 0.38 -0.31 -0.02 0.42 -0.36 0.00 0.00 175.35 175.46 3ciq s ILE 92 N 2.04 3.58 -0.20 5.43 1.01 -1.26 -1.34 121.20 130.46 3ciq s ILE 92 Ca 0.43 -0.42 -0.02 0.00 0.00 0.00 0.00 60.65 60.64 3ciq s ILE 92 Cb -0.17 -2.64 0.00 0.00 0.01 0.00 0.00 42.46 39.66 3ciq s ILE 92 CO 0.15 0.41 -0.11 -0.69 0.00 0.00 0.00 174.94 174.70 3ciq s VAL 93 N 1.43 2.84 0.43 2.92 1.01 0.01 -4.96 120.40 124.08 3ciq s VAL 93 Ca 0.05 -0.68 -0.17 0.00 0.00 0.00 0.00 61.98 61.19 3ciq s VAL 93 Cb -0.14 -2.25 -0.09 0.00 0.00 0.00 0.00 36.38 33.89 3ciq s VAL 93 CO -0.01 0.47 0.89 -0.54 0.00 0.00 0.00 175.10 175.91 3ciq s LYS 94 N 1.34 4.02 -0.03 2.72 1.02 -1.26 0.13 119.74 127.67 3ciq s LYS 94 Ca 0.04 0.87 -0.05 0.00 0.02 0.00 0.00 55.97 56.85 3ciq s LYS 94 Cb -0.14 -2.25 -0.04 0.00 -0.52 0.00 0.00 37.83 34.87 3ciq s LYS 94 CO -0.06 -0.06 0.21 -0.46 -0.92 0.00 0.00 175.35 174.05 3ciq s TRP 95 N -2.30 3.57 -0.04 3.18 -0.00 0.56 -4.85 118.94 119.05 3ciq s TRP 95 Ca 0.58 0.48 -0.02 0.00 -0.00 0.00 0.00 56.10 57.14 3ciq s TRP 95 Cb -0.10 -1.92 0.03 0.00 -0.00 0.00 0.00 33.47 31.48 3ciq s TRP 95 CO 0.22 0.66 0.06 0.16 -0.00 0.00 0.00 176.95 178.05 3ciq s ASP 96 N -1.63 1.09 0.00 5.86 -4.77 -1.26 -4.50 116.67 111.45 3ciq s ASP 96 Ca 0.24 0.09 0.00 0.00 -3.30 0.00 0.00 52.55 49.58 3ciq s ASP 96 Cb -0.13 -0.12 0.00 0.00 -1.09 0.00 0.00 42.92 41.58 3ciq s ASP 96 CO 0.14 -0.25 0.00 0.54 0.70 0.00 0.00 175.17 176.31