#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 1.52 -0.31 2.02 -4.36 -1.26 -5.14 121.20 113.67 3ciq s ILE 1 Ca 0.00 -2.00 0.01 0.00 -0.26 0.00 0.00 60.65 58.40 3ciq s ILE 1 Cb 0.00 -2.87 0.15 0.00 1.25 0.00 0.00 42.46 40.98 3ciq s ILE 1 CO 0.00 0.00 0.34 -1.10 0.24 0.00 0.00 174.94 174.42 3ciq s GLN 2 N -3.82 0.41 0.40 0.37 -0.21 -1.26 -4.85 119.66 110.70 3ciq s GLN 2 Ca 0.36 -0.22 0.08 0.00 0.02 0.00 0.00 55.36 55.60 3ciq s GLN 2 Cb 0.09 -0.58 -0.06 0.00 1.00 0.00 0.00 33.01 33.46 3ciq s GLN 2 CO 0.16 -1.07 0.09 1.03 -2.12 0.00 0.00 175.29 173.39 3ciq s ARG 3 N 2.22 2.10 0.22 2.91 0.52 -1.26 -5.10 118.95 120.56 3ciq s ARG 3 Ca 0.11 -1.92 -0.30 0.00 -0.52 0.00 0.00 55.73 53.10 3ciq s ARG 3 Cb -0.14 -1.85 -0.08 0.00 0.52 0.00 0.00 34.95 33.40 3ciq s ARG 3 CO -0.27 -0.04 1.08 -0.08 0.02 0.00 0.00 175.30 176.01 3ciq s THR 4 N -2.62 3.76 0.36 0.02 -1.32 -1.26 -4.59 115.64 109.99 3ciq s THR 4 Ca 0.38 1.63 -0.27 0.00 -1.21 0.00 0.00 61.69 62.22 3ciq s THR 4 Cb 0.05 -4.04 -0.09 0.00 -1.51 0.00 0.00 72.50 66.91 3ciq s THR 4 CO 0.20 0.33 1.25 -2.16 -2.21 0.00 0.00 174.62 172.03 3ciq s PRO 5 N -0.85 4.23 -0.18 7.08 0.04 -1.26 -4.88 135.00 139.18 3ciq s PRO 5 Ca 0.47 2.06 -0.11 0.00 0.04 0.00 0.00 61.00 63.45 3ciq s PRO 5 Cb -0.30 -2.92 -0.05 0.00 0.04 0.00 0.00 34.50 31.28 3ciq s PRO 5 CO 0.37 -0.24 0.20 0.21 0.04 0.00 0.00 177.00 177.58 3ciq s LYS 6 N -1.97 4.18 -0.15 4.56 2.20 0.42 -4.94 119.74 124.04 3ciq s LYS 6 Ca 0.52 -0.09 0.00 0.00 -0.36 0.00 0.00 55.97 56.05 3ciq s LYS 6 Cb -0.36 -3.41 -0.00 0.00 -1.51 0.00 0.00 37.83 32.54 3ciq s LYS 6 CO 0.47 0.30 -0.14 0.42 -0.36 0.00 0.00 175.35 176.04 3ciq s ILE 7 N 0.32 2.77 -0.18 5.43 1.01 -1.26 -1.92 121.20 127.38 3ciq s ILE 7 Ca 0.12 -0.74 -0.03 0.00 0.00 0.00 0.00 60.65 60.00 3ciq s ILE 7 Cb -0.12 -2.17 -0.02 0.00 0.01 0.00 0.00 42.46 40.16 3ciq s ILE 7 CO 0.01 0.51 -0.05 -1.10 0.00 0.00 0.00 174.94 174.31 3ciq s GLN 8 N 0.74 3.49 -0.22 2.79 -1.52 0.10 -4.97 119.66 120.07 3ciq s GLN 8 Ca -0.06 -0.59 0.01 0.00 -1.95 0.00 0.00 55.36 52.77 3ciq s GLN 8 Cb -0.15 -2.92 0.03 0.00 -0.22 0.00 0.00 33.01 29.75 3ciq s GLN 8 CO 0.01 0.03 -0.15 0.08 -0.25 0.00 0.00 175.29 175.01 3ciq s VAL 9 N 0.89 2.22 0.12 1.09 1.01 -1.26 -0.70 120.40 123.77 3ciq s VAL 9 Ca -0.01 -1.20 -0.13 0.00 0.00 0.00 0.00 61.98 60.64 3ciq s VAL 9 Cb -0.15 -2.10 0.02 0.00 0.00 0.00 0.00 36.38 34.16 3ciq s VAL 9 CO 0.01 0.29 0.33 -0.72 0.00 0.00 0.00 175.10 175.01 3ciq s TYR 10 N 1.23 -0.01 0.18 5.22 1.13 -0.90 -4.58 117.35 119.62 3ciq s TYR 10 Ca -0.01 -0.35 -0.07 0.00 -1.41 0.00 0.00 57.07 55.23 3ciq s TYR 10 Cb -0.16 0.13 -0.06 0.00 -1.10 0.00 0.00 41.96 40.77 3ciq s TYR 10 CO -0.09 -0.67 0.46 -1.54 -2.51 0.00 0.00 175.55 171.20 3ciq s SER 11 N -2.85 6.56 0.15 -0.18 1.04 -1.26 0.01 113.70 117.18 3ciq s SER 11 Ca 0.06 0.76 -0.18 0.00 0.48 0.00 0.00 55.95 57.07 3ciq s SER 11 Cb 0.03 -2.16 0.05 0.00 0.10 0.00 0.00 66.02 64.03 3ciq s SER 11 CO -0.10 -0.00 1.69 -0.09 0.98 0.00 0.00 173.24 175.72 3ciq h ARG 12 N 2.73 0.02 -6.15 4.02 9.65 -1.11 -3.43 114.38 120.11 3ciq h ARG 12 Ca -0.46 -0.00 -0.61 0.00 -1.10 0.00 0.00 59.98 57.80 3ciq h ARG 12 Cb 1.17 -0.00 -0.14 0.00 -1.39 0.00 0.00 29.97 29.61 3ciq h ARG 12 CO 0.71 0.01 -0.74 -0.06 2.80 0.00 0.00 179.97 182.69 3ciq s PHE 13 N -6.21 2.33 0.28 2.20 0.40 -1.26 -5.02 117.98 110.70 3ciq s PHE 13 Ca -0.14 -0.36 -0.30 0.00 -0.60 0.00 0.00 56.93 55.53 3ciq s PHE 13 Cb 0.13 -1.09 -0.13 0.00 0.51 0.00 0.00 43.02 42.44 3ciq s PHE 13 CO 0.70 0.68 1.36 -0.35 0.70 0.00 0.00 175.22 178.31 3ciq n PRO 14 N -0.67 2.07 -2.19 0.24 -0.04 -1.26 -4.86 135.00 128.28 3ciq n PRO 14 Ca -0.05 0.73 -0.43 0.00 -0.04 0.00 0.00 63.50 63.72 3ciq n PRO 14 Cb 0.61 -2.36 -0.02 0.00 -0.04 0.00 0.00 33.50 31.69 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 -0.44 3.54 -0.18 0.55 0.00 -1.26 -5.00 121.76 118.97 3ciq s ALA 15 Ca 0.63 0.63 0.01 0.00 0.00 0.00 0.00 51.96 53.23 3ciq s ALA 15 Cb -0.62 -3.73 0.02 0.00 0.00 0.00 0.00 23.12 18.79 3ciq s ALA 15 CO 0.54 -1.47 -0.20 -1.21 0.00 0.00 0.00 175.76 173.43 3ciq s GLU 16 N 4.01 2.96 0.26 0.00 0.41 -1.26 -5.11 118.70 119.97 3ciq s GLU 16 Ca 0.66 -0.85 -0.31 0.00 -0.41 0.00 0.00 54.97 54.06 3ciq s GLU 16 Cb -0.27 -2.59 -0.13 0.00 -1.78 0.00 0.00 34.13 29.37 3ciq s GLU 16 CO 0.24 -0.22 1.50 0.09 -0.49 0.00 0.00 175.26 176.38 3ciq n ASN 17 N 4.61 3.26 -1.11 -0.19 3.02 -1.26 -2.43 115.26 121.17 3ciq n ASN 17 Ca -0.21 1.14 -0.10 0.00 -0.03 0.00 0.00 54.58 55.38 3ciq n ASN 17 Cb 0.50 -1.50 -0.01 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 2.26 0.08 2.77 7.41 0.00 -0.36 -5.01 105.19 112.34 3ciq n GLY 18 Ca 0.11 -0.48 -0.16 0.00 0.00 0.00 0.00 46.02 45.49 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 -4.33 0.04 0.48 1.61 2.20 -1.02 -5.05 119.74 113.66 3ciq s LYS 19 Ca 0.00 0.17 -0.24 0.00 -0.36 0.00 0.00 55.97 55.55 3ciq s LYS 19 Cb 0.00 -0.32 -0.08 0.00 -1.51 0.00 0.00 37.83 35.92 3ciq s LYS 19 CO 0.00 -0.17 1.30 0.45 -0.36 0.00 0.00 175.35 176.57 3ciq n SER 20 N 4.25 2.60 -2.39 1.43 2.88 -1.26 -4.24 113.62 116.89 3ciq n SER 20 Ca -0.26 1.05 -0.08 0.00 -1.33 0.00 0.00 58.87 58.25 3ciq n SER 20 Cb 0.50 -1.53 0.01 0.00 -0.75 0.00 0.00 64.21 62.44 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 -0.28 -1.52 -4.21 -3.46 2.85 0.77 -4.98 115.26 104.43 3ciq n ASN 21 Ca 0.08 -2.27 -0.24 0.00 -0.11 0.00 0.00 54.58 52.04 3ciq n ASN 21 Cb 0.42 2.59 -0.14 0.00 1.24 0.00 0.00 39.78 43.89 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 -3.75 1.65 -0.19 1.20 0.40 -1.26 -0.60 117.98 115.42 3ciq s PHE 22 Ca 0.15 -0.36 -0.05 0.00 -0.60 0.00 0.00 56.93 56.07 3ciq s PHE 22 Cb -0.03 -0.99 -0.03 0.00 0.51 0.00 0.00 43.02 42.48 3ciq s PHE 22 CO 0.11 0.06 -0.00 -1.17 0.70 0.00 0.00 175.22 174.92 3ciq s LEU 23 N -1.04 3.29 -0.10 -0.37 2.96 -0.16 -0.42 118.68 122.84 3ciq s LEU 23 Ca 0.06 -0.17 -0.03 0.00 -0.22 0.00 0.00 54.13 53.77 3ciq s LEU 23 Cb -0.08 -1.83 -0.04 0.00 0.50 0.00 0.00 46.19 44.75 3ciq s LEU 23 CO 0.01 0.09 0.04 0.20 -1.32 0.00 0.00 176.35 175.38 3ciq s ASN 24 N 0.84 5.59 -0.23 3.68 0.01 0.10 -2.31 114.94 122.62 3ciq s ASN 24 Ca 0.01 0.24 0.00 0.00 -0.71 0.00 0.00 52.86 52.40 3ciq s ASN 24 Cb -0.14 -1.66 0.06 0.00 0.41 0.00 0.00 41.25 39.91 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 3.23 -0.12 0.00 5.04 0.12 -0.45 117.35 126.64 3ciq s TYR 26 Ca -0.05 0.24 0.01 0.00 -2.44 0.00 0.00 57.07 54.84 3ciq s TYR 26 Cb -0.19 -2.49 -0.01 0.00 0.35 0.00 0.00 41.96 39.63 3ciq s TYR 26 CO -0.07 -0.21 -0.17 0.08 -1.34 0.00 0.00 175.55 173.84 3ciq s VAL 27 N 1.92 2.71 0.15 3.14 1.01 -0.15 -0.72 120.40 128.46 3ciq s VAL 27 Ca 0.11 -0.78 0.03 0.00 0.00 0.00 0.00 61.98 61.34 3ciq s VAL 27 Cb -0.16 -2.11 -0.04 0.00 0.00 0.00 0.00 36.38 34.06 3ciq s VAL 27 CO 0.11 0.53 -0.06 -0.94 0.00 0.00 0.00 175.10 174.74 3ciq s SER 28 N 0.39 1.47 0.00 3.32 1.04 -0.81 -1.38 113.70 117.73 3ciq s SER 28 Ca -0.13 -1.07 0.00 0.00 0.48 0.00 0.00 55.95 55.23 3ciq s SER 28 Cb -0.17 0.05 0.00 0.00 0.10 0.00 0.00 66.02 66.01 3ciq s SER 28 CO 0.06 -0.45 0.00 0.61 0.98 0.00 0.00 173.24 174.45 3ciq n GLY 29 N -0.19 -0.53 3.26 7.32 0.00 -0.72 -0.44 105.19 113.91 3ciq n GLY 29 Ca -0.09 -0.82 -0.28 0.00 0.00 0.00 0.00 46.02 44.83 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 -3.64 1.99 -0.39 1.61 0.40 -1.26 -0.74 117.98 115.94 3ciq s PHE 30 Ca 0.00 -0.38 -0.15 0.00 -0.60 0.00 0.00 56.93 55.80 3ciq s PHE 30 Cb 0.00 -1.23 0.02 0.00 0.51 0.00 0.00 43.02 42.32 3ciq s PHE 30 CO 0.00 0.04 0.47 0.72 0.70 0.00 0.00 175.22 177.14 3ciq n HIS 31 N 2.18 -3.40 0.81 0.36 8.25 -0.21 -4.82 115.22 118.38 3ciq n HIS 31 Ca -0.16 1.41 0.00 0.00 -0.26 0.00 0.00 57.72 58.71 3ciq n HIS 31 Cb 0.53 -3.73 0.00 0.00 1.12 0.00 0.00 29.99 27.91 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 -0.03 0.81 -1.51 -0.41 -0.04 -1.26 -4.88 135.00 127.68 3ciq n PRO 32 Ca 0.07 0.00 -0.29 0.00 -0.04 0.00 0.00 63.50 63.24 3ciq n PRO 32 Cb 0.39 -1.30 -0.17 0.00 -0.04 0.00 0.00 33.50 32.38 3ciq n PRO 32 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 3ciq n SER 33 N 0.26 -0.31 -2.35 3.54 3.41 -1.26 -1.86 113.62 115.04 3ciq n SER 33 Ca 0.00 -0.35 -0.15 0.00 -0.26 0.00 0.00 58.87 58.12 3ciq n SER 33 Cb 0.27 -0.83 -0.01 0.00 -0.26 0.00 0.00 64.21 63.37 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 9.10 -4.44 -4.61 4.04 9.92 -1.26 -4.84 116.55 124.46 3ciq n ASP 34 Ca 0.64 0.15 -0.50 0.00 -0.53 0.00 0.00 54.79 54.55 3ciq n ASP 34 Cb 0.15 -3.77 -0.05 0.00 -0.64 0.00 0.00 41.12 36.81 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 -3.44 0.09 -3.81 0.53 3.06 -0.78 -4.96 119.36 110.05 3ciq n ILE 35 Ca -0.17 -0.02 -0.37 0.00 -2.50 0.00 0.00 62.75 59.69 3ciq n ILE 35 Cb 0.62 -0.99 -0.13 0.00 0.54 0.00 0.00 39.64 39.68 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 0.49 2.99 -0.11 9.51 2.02 -1.04 -5.00 118.70 127.56 3ciq s GLU 36 Ca 0.82 -0.91 0.01 0.00 0.02 0.00 0.00 54.97 54.91 3ciq s GLU 36 Cb -0.88 -3.28 -0.02 0.00 0.10 0.00 0.00 34.13 30.05 3ciq s GLU 36 CO 0.45 -0.45 -0.14 0.08 0.02 0.00 0.00 175.26 175.23 3ciq s VAL 37 N 1.45 3.01 0.07 2.63 1.01 -1.26 -0.88 120.40 126.43 3ciq s VAL 37 Ca 0.02 -0.69 0.06 0.00 0.00 0.00 0.00 61.98 61.37 3ciq s VAL 37 Cb -0.17 -2.25 -0.03 0.00 0.00 0.00 0.00 36.38 33.93 3ciq s VAL 37 CO 0.01 0.54 -0.17 -1.81 0.00 0.00 0.00 175.10 173.66 3ciq s ASP 38 N 0.16 2.07 -0.15 3.32 1.01 0.38 -5.00 116.67 118.47 3ciq s ASP 38 Ca -0.08 -0.57 -0.06 0.00 0.71 0.00 0.00 52.55 52.55 3ciq s ASP 38 Cb -0.15 -0.12 -0.04 0.00 1.01 0.00 0.00 42.92 43.62 3ciq s ASP 38 CO 0.05 0.04 0.06 -0.76 0.21 0.00 0.00 175.17 174.77 3ciq s LEU 39 N -1.50 3.89 -0.09 1.23 1.43 -1.26 -0.09 118.68 122.28 3ciq s LEU 39 Ca 0.03 0.18 0.02 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 44.15 3ciq s LEU 39 CO 0.02 0.27 -0.12 -0.76 0.23 0.00 0.00 176.35 175.99 3ciq s LEU 40 N -0.20 2.81 -0.35 1.79 1.43 0.39 0.28 118.68 124.83 3ciq s LEU 40 Ca 0.08 -0.22 -0.03 0.00 -1.03 0.00 0.00 54.13 52.93 3ciq s LEU 40 Cb -0.12 -1.60 0.07 0.00 0.03 0.00 0.00 46.19 44.57 3ciq s LEU 40 CO 0.01 0.27 0.11 -0.75 0.23 0.00 0.00 176.35 176.22 3ciq s LYS 41 N -0.29 2.28 -1.20 1.70 2.20 0.21 -1.93 119.74 122.71 3ciq s LYS 41 Ca 0.03 -1.49 -0.02 0.00 -0.36 0.00 0.00 55.97 54.12 3ciq s LYS 41 Cb -0.13 -3.40 0.00 0.00 -1.51 0.00 0.00 37.83 32.79 3ciq s LYS 41 CO 0.03 -0.83 1.01 0.09 -0.36 0.00 0.00 175.35 175.30 3ciq n ASN 42 N 4.64 -3.23 0.00 1.43 3.02 0.46 -2.46 115.26 119.11 3ciq n ASN 42 Ca -0.08 -0.58 0.00 0.00 -0.03 0.00 0.00 54.58 53.89 3ciq n ASN 42 Cb 0.43 -4.93 0.00 0.00 -0.61 0.00 0.00 39.78 34.66 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 -1.36 2.59 3.74 7.41 0.00 -1.26 -4.99 105.19 111.32 3ciq n GLY 43 Ca -0.20 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.42 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 -0.00 4.48 0.35 1.61 0.41 -1.03 -4.92 118.70 119.60 3ciq s GLU 44 Ca 0.00 1.04 -0.29 0.00 -0.41 0.00 0.00 54.97 55.31 3ciq s GLU 44 Cb 0.00 -3.38 -0.11 0.00 -1.78 0.00 0.00 34.13 28.86 3ciq s GLU 44 CO 0.00 0.23 1.48 0.50 -0.49 0.00 0.00 175.26 176.98 3ciq s ARG 45 N 0.15 4.15 -0.03 1.61 3.52 -1.26 0.66 118.95 127.75 3ciq s ARG 45 Ca 0.39 2.52 -0.22 0.00 -0.13 0.00 0.00 55.73 58.28 3ciq s ARG 45 Cb -0.20 -3.00 -0.05 0.00 -1.56 0.00 0.00 34.95 30.15 3ciq s ARG 45 CO 0.22 -0.50 0.64 0.42 -0.81 0.00 0.00 175.30 175.27 3ciq s ILE 46 N -0.89 4.95 0.00 4.11 1.01 0.14 -4.77 121.20 125.75 3ciq s ILE 46 Ca 0.54 1.34 0.00 0.00 0.00 0.00 0.00 60.65 62.53 3ciq s ILE 46 Cb -0.46 -3.98 0.00 0.00 0.01 0.00 0.00 42.46 38.03 3ciq s ILE 46 CO 0.59 0.35 0.33 -0.62 0.00 0.00 0.00 174.94 175.58 3ciq n GLU 47 N 3.14 0.00 -1.33 2.79 1.02 -1.26 -4.32 120.64 120.67 3ciq n GLU 47 Ca -0.04 0.28 -0.38 0.00 -0.02 0.00 0.00 57.16 57.00 3ciq n GLU 47 Cb 0.51 -0.99 -0.02 0.00 -0.02 0.00 0.00 31.44 30.92 3ciq n GLU 47 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 3ciq n LYS 48 N -1.35 3.34 -3.03 3.49 5.02 -1.26 -4.91 118.16 119.46 3ciq n LYS 48 Ca 0.00 -2.20 -0.33 0.00 -2.02 0.00 0.00 58.31 53.76 3ciq n LYS 48 Cb 0.00 -2.87 -0.06 0.00 -0.02 0.00 0.00 35.03 32.08 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 2.56 4.57 0.26 -0.18 -7.23 -1.26 -4.80 120.40 114.30 3ciq s VAL 49 Ca 0.62 1.17 0.10 0.00 -1.81 0.00 0.00 61.98 62.06 3ciq s VAL 49 Cb 0.16 -3.64 -0.05 0.00 0.56 0.00 0.00 36.38 33.41 3ciq s VAL 49 CO -0.06 -0.18 -0.15 -1.61 -0.31 0.00 0.00 175.10 172.79 3ciq s GLU 50 N -2.92 1.54 0.02 4.82 2.02 0.47 -4.98 118.70 119.67 3ciq s GLU 50 Ca 0.55 -1.72 -0.02 0.00 0.02 0.00 0.00 54.97 53.80 3ciq s GLU 50 Cb -0.11 -1.44 -0.02 0.00 0.10 0.00 0.00 34.13 32.67 3ciq s GLU 50 CO 0.17 0.22 0.02 -3.38 0.02 0.00 0.00 175.26 172.32 3ciq s HIS 51 N -2.76 0.22 1.08 1.61 -3.43 -1.26 -0.06 115.29 110.69 3ciq s HIS 51 Ca 0.27 -0.48 -0.16 0.00 -0.80 0.00 0.00 55.06 53.90 3ciq s HIS 51 Cb -0.02 -0.17 0.23 0.00 -1.43 0.00 0.00 32.58 31.20 3ciq s HIS 51 CO 0.12 -0.25 1.14 -1.54 -2.00 0.00 0.00 174.74 172.20 3ciq s SER 52 N -1.64 2.01 0.78 7.38 1.04 0.49 -5.00 113.70 118.77 3ciq s SER 52 Ca -0.13 0.77 -0.12 0.00 0.48 0.00 0.00 55.95 56.95 3ciq s SER 52 Cb -0.07 -1.15 0.07 0.00 0.10 0.00 0.00 66.02 64.96 3ciq s SER 52 CO -0.02 -3.46 1.14 -1.81 0.98 0.00 0.00 173.24 170.08 3ciq s ASP 53 N -3.93 4.10 -0.14 7.02 1.01 -1.26 -4.72 116.67 118.74 3ciq s ASP 53 Ca 0.69 2.10 -0.22 0.00 0.71 0.00 0.00 52.55 55.83 3ciq s ASP 53 Cb -0.12 -2.56 -0.03 0.00 1.01 0.00 0.00 42.92 41.22 3ciq s ASP 53 CO 0.56 -2.32 0.68 -0.22 0.21 0.00 0.00 175.17 174.08 3ciq s LEU 54 N -5.70 4.21 -0.08 1.23 2.96 -1.26 -4.62 118.68 115.42 3ciq s LEU 54 Ca 0.67 1.01 -0.09 0.00 -0.22 0.00 0.00 54.13 55.50 3ciq s LEU 54 Cb -0.23 -3.00 -0.04 0.00 0.50 0.00 0.00 46.19 43.42 3ciq s LEU 54 CO 0.51 -0.23 0.22 -0.44 -1.32 0.00 0.00 176.35 175.09 3ciq s SER 55 N 1.02 6.51 0.09 3.68 0.01 -0.23 -4.98 113.70 119.79 3ciq s SER 55 Ca 0.33 0.61 -0.10 0.00 1.31 0.00 0.00 55.95 58.10 3ciq s SER 55 Cb -0.16 -2.12 0.00 0.00 0.21 0.00 0.00 66.02 63.95 3ciq s SER 55 CO 0.13 0.38 0.22 0.72 0.41 0.00 0.00 173.24 175.10 3ciq s PHE 56 N -1.06 0.09 0.48 2.43 -0.12 -1.26 -0.94 117.98 117.61 3ciq s PHE 56 Ca 0.18 -0.49 0.04 0.00 -0.05 0.00 0.00 56.93 56.60 3ciq s PHE 56 Cb -0.13 -0.01 -0.03 0.00 -0.63 0.00 0.00 43.02 42.22 3ciq s PHE 56 CO 0.07 -0.56 0.08 -1.54 -0.05 0.00 0.00 175.22 173.22 3ciq s SER 57 N -2.80 4.18 0.33 1.98 1.04 -0.78 -5.00 113.70 112.65 3ciq s SER 57 Ca 0.04 -1.47 0.11 0.00 0.48 0.00 0.00 55.95 55.11 3ciq s SER 57 Cb 0.04 0.19 1.03 0.00 0.10 0.00 0.00 66.02 67.39 3ciq s SER 57 CO -0.11 -0.76 1.60 0.50 0.98 0.00 0.00 173.24 175.45 3ciq h LYS 58 N 1.37 0.07 -0.09 4.02 3.64 -2.03 0.43 116.57 123.99 3ciq h LYS 58 Ca -0.43 -0.00 0.00 0.00 -1.27 0.00 0.00 60.65 58.95 3ciq h LYS 58 Cb 1.29 -0.02 0.00 0.00 -0.41 0.00 0.00 32.23 33.09 3ciq h LYS 58 CO 0.73 0.05 0.00 -0.40 -2.27 0.00 0.00 179.45 177.56 3ciq n ASP 59 N -5.30 0.79 -1.90 4.20 5.68 -1.26 -4.90 116.55 113.85 3ciq n ASP 59 Ca 0.30 -1.62 -0.17 0.00 -0.50 0.00 0.00 54.79 52.81 3ciq n ASP 59 Cb 0.99 -0.06 -0.01 0.00 -1.14 0.00 0.00 41.12 40.91 3ciq n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3ciq n TRP 60 N -0.24 -0.79 -2.46 2.11 7.02 0.15 -4.63 117.44 118.61 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 0.18 -3.38 -0.03 0.00 -2.42 0.00 0.00 31.31 25.66 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 -2.25 6.61 0.06 -0.99 1.04 -1.26 -1.04 113.70 115.87 3ciq s SER 61 Ca 0.00 2.13 -0.04 0.00 0.48 0.00 0.00 55.95 58.52 3ciq s SER 61 Cb 0.00 -2.59 -0.02 0.00 0.10 0.00 0.00 66.02 63.50 3ciq s SER 61 CO 0.00 -0.60 0.05 0.72 0.98 0.00 0.00 173.24 174.39 3ciq s PHE 62 N -1.61 0.36 0.08 5.02 -0.71 0.08 -1.87 117.98 119.34 3ciq s PHE 62 Ca 0.59 -0.82 -0.03 0.00 -1.04 0.00 0.00 56.93 55.62 3ciq s PHE 62 Cb -0.24 -0.25 -0.03 0.00 -1.21 0.00 0.00 43.02 41.29 3ciq s PHE 62 CO 0.30 -0.42 0.06 1.52 -1.34 0.00 0.00 175.22 175.35 3ciq s TYR 63 N -3.60 0.49 -0.28 3.49 -0.85 -0.11 -1.75 117.35 114.73 3ciq s TYR 63 Ca 0.04 -0.96 -0.25 0.00 -0.52 0.00 0.00 57.07 55.37 3ciq s TYR 63 Cb 0.05 -0.30 0.13 0.00 0.38 0.00 0.00 41.96 42.22 3ciq s TYR 63 CO -0.09 -0.47 1.07 -1.17 -1.52 0.00 0.00 175.55 173.37 3ciq s LEU 64 N -2.93 -0.41 -0.13 -3.49 2.96 -0.48 -1.07 118.68 113.13 3ciq s LEU 64 Ca 0.11 0.79 0.03 0.00 -0.22 0.00 0.00 54.13 54.83 3ciq s LEU 64 Cb 0.07 1.80 0.01 0.00 0.50 0.00 0.00 46.19 48.57 3ciq s LEU 64 CO -0.07 -0.14 -0.22 -0.22 -1.32 0.00 0.00 176.35 174.38 3ciq s LEU 65 N 0.20 2.07 -0.10 -0.68 2.96 -1.26 -0.98 118.68 120.89 3ciq s LEU 65 Ca 0.04 -0.58 -0.01 0.00 -0.22 0.00 0.00 54.13 53.36 3ciq s LEU 65 Cb -0.05 -1.40 -0.03 0.00 0.50 0.00 0.00 46.19 45.21 3ciq s LEU 65 CO -0.07 0.09 -0.03 -0.31 -1.32 0.00 0.00 176.35 174.71 3ciq s TYR 66 N 0.73 3.07 0.05 5.38 1.51 0.40 -0.38 117.35 128.12 3ciq s TYR 66 Ca -0.10 0.05 -0.15 0.00 -1.01 0.00 0.00 57.07 55.87 3ciq s TYR 66 Cb -0.16 -1.80 0.03 0.00 -0.11 0.00 0.00 41.96 39.91 3ciq s TYR 66 CO 0.00 0.33 0.34 1.52 -1.11 0.00 0.00 175.55 176.63 3ciq s TYR 67 N -0.61 -0.15 -0.07 2.71 1.13 0.91 0.59 117.35 121.86 3ciq s TYR 67 Ca 0.10 0.02 -0.16 0.00 -1.41 0.00 0.00 57.07 55.61 3ciq s TYR 67 Cb -0.12 0.14 0.03 0.00 -1.10 0.00 0.00 41.96 40.92 3ciq s TYR 67 CO 0.02 -0.54 0.39 -0.08 -2.51 0.00 0.00 175.55 172.83 3ciq s THR 68 N -2.68 0.03 0.01 -3.49 -1.32 -0.98 -0.40 115.64 106.82 3ciq s THR 68 Ca -0.04 -0.23 -0.30 0.00 -1.21 0.00 0.00 61.69 59.90 3ciq s THR 68 Cb -0.00 -0.64 -0.04 0.00 -1.51 0.00 0.00 72.50 70.31 3ciq s THR 68 CO -0.04 -0.13 1.05 -0.70 -2.21 0.00 0.00 174.62 172.59 3ciq s GLU 69 N -0.69 4.51 0.12 7.08 2.12 -1.26 -0.99 118.70 129.58 3ciq s GLU 69 Ca -0.08 1.53 -0.09 0.00 0.36 0.00 0.00 54.97 56.69 3ciq s GLU 69 Cb -0.04 -3.43 -0.00 0.00 0.26 0.00 0.00 34.13 30.92 3ciq s GLU 69 CO 0.03 -0.13 0.24 -0.59 -0.54 0.00 0.00 175.26 174.27 3ciq s PHE 70 N 1.09 0.25 -0.35 5.30 -0.71 0.23 -4.95 117.98 118.83 3ciq s PHE 70 Ca 0.54 -0.64 -0.02 0.00 -1.04 0.00 0.00 56.93 55.77 3ciq s PHE 70 Cb -0.23 -0.05 0.08 0.00 -1.21 0.00 0.00 43.02 41.60 3ciq s PHE 70 CO 0.28 -0.62 0.09 -0.08 -1.34 0.00 0.00 175.22 173.54 3ciq s THR 71 N -3.90 3.09 0.22 -4.49 -1.32 -1.26 -0.16 115.64 107.81 3ciq s THR 71 Ca 0.10 -1.70 -0.31 0.00 -1.21 0.00 0.00 61.69 58.57 3ciq s THR 71 Cb 0.04 -2.94 -0.11 0.00 -1.51 0.00 0.00 72.50 67.97 3ciq s THR 71 CO -0.06 -0.37 1.67 -2.16 -2.21 0.00 0.00 174.62 171.48 3ciq s PRO 72 N 1.19 4.14 0.29 7.08 0.04 -1.26 -4.77 135.00 141.71 3ciq s PRO 72 Ca 0.01 2.56 0.00 0.00 0.04 0.00 0.00 61.00 63.61 3ciq s PRO 72 Cb -0.21 -3.08 0.00 0.00 0.04 0.00 0.00 34.50 31.26 3ciq s PRO 72 CO -0.03 -0.70 0.04 0.25 0.04 0.00 0.00 177.00 176.60 3ciq n THR 73 N 3.57 0.00 0.07 1.26 -2.24 -1.26 -1.22 114.28 114.46 3ciq n THR 73 Ca 0.14 -1.32 -0.17 0.00 -2.27 0.00 0.00 64.05 60.42 3ciq n THR 73 Cb 0.36 0.18 -0.09 0.00 -2.10 0.00 0.00 70.33 68.69 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 0.49 0.05 -0.78 5.08 -1.99 -3.38 114.58 114.06 3ciq h GLU 74 Ca -0.23 -0.59 -0.34 0.00 -1.00 0.00 0.00 59.36 57.20 3ciq h GLU 74 Cb 0.71 0.18 -0.04 0.00 0.50 0.00 0.00 28.75 30.11 3ciq h GLU 74 CO 0.38 1.22 -1.96 1.63 -1.00 0.00 0.00 179.01 179.28 3ciq n LYS 75 N -3.75 0.69 -1.98 2.33 5.02 -1.26 -4.93 118.16 114.28 3ciq n LYS 75 Ca -0.09 0.24 -0.42 0.00 -2.02 0.00 0.00 58.31 56.02 3ciq n LYS 75 Cb 0.90 -1.71 -0.03 0.00 -0.02 0.00 0.00 35.03 34.17 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 -6.47 6.63 -0.16 4.39 1.01 -1.26 -5.01 116.67 115.79 3ciq s ASP 76 Ca -0.15 2.60 -0.02 0.00 0.71 0.00 0.00 52.55 55.69 3ciq s ASP 76 Cb 0.07 -2.60 -0.02 0.00 1.01 0.00 0.00 42.92 41.38 3ciq s ASP 76 CO 0.78 -0.77 -0.07 -1.61 0.21 0.00 0.00 175.17 173.71 3ciq s GLU 77 N 0.71 3.50 0.05 8.23 2.02 -1.26 -4.78 118.70 127.17 3ciq s GLU 77 Ca 0.66 -0.60 0.05 0.00 0.02 0.00 0.00 54.97 55.10 3ciq s GLU 77 Cb -0.43 -2.84 -0.04 0.00 0.10 0.00 0.00 34.13 30.93 3ciq s GLU 77 CO 0.35 0.12 -0.09 0.71 0.02 0.00 0.00 175.26 176.36 3ciq s TYR 78 N 0.65 2.80 0.17 1.61 1.51 -1.26 -0.41 117.35 122.42 3ciq s TYR 78 Ca -0.04 -0.11 -0.14 0.00 -1.01 0.00 0.00 57.07 55.77 3ciq s TYR 78 Cb -0.15 -1.52 0.01 0.00 -0.11 0.00 0.00 41.96 40.20 3ciq s TYR 78 CO 0.02 0.38 0.40 0.00 -1.11 0.00 0.00 175.55 175.25 3ciq s ALA 79 N -1.09 -0.58 -0.13 3.71 0.00 -0.81 -1.49 121.76 121.37 3ciq s ALA 79 Ca 0.19 -0.44 0.01 0.00 0.00 0.00 0.00 51.96 51.72 3ciq s ALA 79 Cb -0.11 0.80 -0.00 0.00 0.00 0.00 0.00 23.12 23.81 3ciq s ALA 79 CO 0.10 -0.71 -0.17 0.00 0.00 0.00 0.00 175.76 174.98 3ciq s ARG 81 N 0.57 3.25 -0.09 0.00 3.52 0.87 -1.11 118.95 125.96 3ciq s ARG 81 Ca -0.10 -0.65 0.02 0.00 -0.13 0.00 0.00 55.73 54.87 3ciq s ARG 81 Cb -0.16 -2.63 0.01 0.00 -1.56 0.00 0.00 34.95 30.61 3ciq s ARG 81 CO 0.04 0.31 -0.15 0.08 -0.81 0.00 0.00 175.30 174.76 3ciq s VAL 82 N 0.11 1.41 -0.14 7.11 1.01 -0.10 -0.47 120.40 129.34 3ciq s VAL 82 Ca -0.05 -0.62 -0.02 0.00 0.00 0.00 0.00 61.98 61.28 3ciq s VAL 82 Cb -0.15 -1.28 -0.03 0.00 0.00 0.00 0.00 36.38 34.93 3ciq s VAL 82 CO 0.04 0.42 -0.06 0.20 0.00 0.00 0.00 175.10 175.71 3ciq s ASN 83 N 0.72 4.66 -0.00 3.32 0.01 -0.06 -1.23 114.94 122.37 3ciq s ASN 83 Ca -0.13 -0.13 -0.17 0.00 -0.71 0.00 0.00 52.86 51.72 3ciq s ASN 83 Cb -0.16 -1.65 0.03 0.00 0.41 0.00 0.00 41.25 39.88 3ciq s ASN 83 CO 0.03 0.21 0.37 -2.28 -1.51 0.00 0.00 177.10 173.91 3ciq s HIS 84 N 0.13 -0.24 0.49 2.20 2.46 -1.26 -2.48 115.29 116.59 3ciq s HIS 84 Ca -0.02 0.33 0.32 0.00 0.47 0.00 0.00 55.06 56.16 3ciq s HIS 84 Cb -0.14 0.15 1.75 0.00 -0.13 0.00 0.00 32.58 34.21 3ciq s HIS 84 CO 0.03 -0.45 2.18 -0.39 -2.47 0.00 0.00 174.74 173.64 3ciq h VAL 85 N 3.57 0.40 0.00 0.89 -1.51 -1.95 -0.30 116.25 117.35 3ciq h VAL 85 Ca -0.30 -0.28 0.00 0.00 -1.23 0.00 0.00 66.70 64.90 3ciq h VAL 85 Cb 1.18 1.19 0.00 0.00 -2.13 0.00 0.00 31.29 31.53 3ciq h VAL 85 CO 0.41 0.05 0.00 0.71 -1.23 0.00 0.00 177.57 177.51 3ciq h THR 86 N 0.00 0.00 -3.42 7.19 1.35 -1.97 -3.43 112.91 112.63 3ciq h THR 86 Ca -0.00 -0.74 -0.61 0.00 -0.55 0.00 0.00 66.41 64.51 3ciq h THR 86 Cb 0.19 1.72 -0.13 0.00 -1.73 0.00 0.00 68.15 68.20 3ciq h THR 86 CO 0.01 0.00 -0.48 -0.76 -0.25 0.00 0.00 175.52 174.04 3ciq s LEU 87 N -5.95 4.17 0.25 3.87 1.43 -0.12 -4.97 118.68 117.36 3ciq s LEU 87 Ca 0.05 0.20 0.13 0.00 -1.03 0.00 0.00 54.13 53.48 3ciq s LEU 87 Cb 0.07 -2.13 0.14 0.00 0.03 0.00 0.00 46.19 44.31 3ciq s LEU 87 CO 0.60 0.12 1.47 0.77 0.23 0.00 0.00 176.35 179.54 3ciq h SER 88 N 7.07 0.00 -4.25 2.29 4.64 -1.85 -3.42 113.55 118.03 3ciq h SER 88 Ca -0.39 0.00 -0.48 0.00 -0.47 0.00 0.00 61.79 60.44 3ciq h SER 88 Cb 1.16 0.00 -0.27 0.00 -0.31 0.00 0.00 62.40 62.98 3ciq h SER 88 CO 0.71 0.65 -0.81 -1.10 -0.87 0.00 0.00 176.83 175.41 3ciq s GLN 89 N -3.09 1.11 0.09 4.77 -0.21 -1.26 -5.11 119.66 115.96 3ciq s GLN 89 Ca 0.02 -0.62 -0.32 0.00 0.02 0.00 0.00 55.36 54.46 3ciq s GLN 89 Cb 0.10 -1.10 -0.11 0.00 1.00 0.00 0.00 33.01 32.90 3ciq s GLN 89 CO 0.76 0.29 1.82 -0.35 -2.12 0.00 0.00 175.29 175.69 3ciq n PRO 90 N 2.40 2.62 -2.81 2.91 -0.04 -1.26 -4.93 135.00 133.90 3ciq n PRO 90 Ca -0.16 0.95 -0.42 0.00 -0.04 0.00 0.00 63.50 63.84 3ciq n PRO 90 Cb 0.55 -2.83 -0.03 0.00 -0.04 0.00 0.00 33.50 31.15 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 2.76 4.35 -0.21 0.54 2.20 -0.37 -4.84 119.74 124.18 3ciq s LYS 91 Ca 0.83 1.17 -0.04 0.00 -0.36 0.00 0.00 55.97 57.58 3ciq s LYS 91 Cb -0.54 -3.56 -0.01 0.00 -1.51 0.00 0.00 37.83 32.21 3ciq s LYS 91 CO 0.40 -0.31 -0.03 0.42 -0.36 0.00 0.00 175.35 175.46 3ciq s ILE 92 N 2.06 3.57 -0.19 5.43 1.01 -1.26 -0.92 121.20 130.90 3ciq s ILE 92 Ca 0.42 -0.44 -0.02 0.00 0.00 0.00 0.00 60.65 60.62 3ciq s ILE 92 Cb -0.17 -2.61 0.00 0.00 0.01 0.00 0.00 42.46 39.68 3ciq s ILE 92 CO 0.15 0.43 -0.11 -0.69 0.00 0.00 0.00 174.94 174.71 3ciq s VAL 93 N 1.23 2.86 0.73 2.92 1.01 -0.27 -4.97 120.40 123.91 3ciq s VAL 93 Ca 0.03 -0.68 -0.11 0.00 0.00 0.00 0.00 61.98 61.22 3ciq s VAL 93 Cb -0.14 -2.26 0.03 0.00 0.00 0.00 0.00 36.38 34.01 3ciq s VAL 93 CO -0.01 0.48 1.07 -0.54 0.00 0.00 0.00 175.10 176.11 3ciq s LYS 94 N 1.23 2.65 -0.18 2.72 1.02 -1.26 -1.00 119.74 124.92 3ciq s LYS 94 Ca 0.02 1.03 -0.09 0.00 0.02 0.00 0.00 55.97 56.95 3ciq s LYS 94 Cb -0.14 -1.95 -0.05 0.00 -0.52 0.00 0.00 37.83 35.17 3ciq s LYS 94 CO -0.05 -1.32 0.13 -0.46 -0.92 0.00 0.00 175.35 172.73 3ciq s TRP 95 N -2.99 3.44 -0.60 3.18 -0.00 -0.56 -4.79 118.94 116.63 3ciq s TRP 95 Ca 0.59 0.36 -0.10 0.00 -0.00 0.00 0.00 56.10 56.96 3ciq s TRP 95 Cb -0.15 -2.11 0.15 0.00 -0.00 0.00 0.00 33.47 31.36 3ciq s TRP 95 CO 0.55 0.38 0.48 -0.51 -0.00 0.00 0.00 176.95 177.85 3ciq s ASP 96 N 0.07 5.90 0.00 5.86 1.01 -1.26 -4.80 116.67 123.44 3ciq s ASP 96 Ca 0.09 -2.30 0.00 0.00 0.71 0.00 0.00 52.55 51.06 3ciq s ASP 96 Cb -0.11 -2.04 0.00 0.00 1.01 0.00 0.00 42.92 41.78 3ciq s ASP 96 CO -0.01 -0.61 0.00 0.54 0.21 0.00 0.00 175.17 175.30