#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 -0.47 -0.14 2.02 2.07 -1.26 -5.15 121.20 118.27 3ciq s ILE 1 Ca 0.00 0.00 -0.19 0.00 -1.41 0.00 0.00 60.65 59.06 3ciq s ILE 1 Cb 0.00 -0.68 -0.04 0.00 0.13 0.00 0.00 42.46 41.87 3ciq s ILE 1 CO 0.00 -0.09 0.51 -1.10 -1.91 0.00 0.00 174.94 172.35 3ciq s GLN 2 N 2.45 4.30 -0.07 3.50 -1.52 -1.26 -4.82 119.66 122.24 3ciq s GLN 2 Ca 0.07 0.47 -0.05 0.00 -1.95 0.00 0.00 55.36 53.90 3ciq s GLN 2 Cb -0.15 -3.47 0.02 0.00 -0.22 0.00 0.00 33.01 29.19 3ciq s GLN 2 CO -0.13 0.06 0.17 1.03 -0.25 0.00 0.00 175.29 176.17 3ciq s ARG 3 N 0.95 0.18 0.27 2.91 0.52 -1.26 -5.10 118.95 117.42 3ciq s ARG 3 Ca 0.26 0.28 -0.30 0.00 -0.52 0.00 0.00 55.73 55.44 3ciq s ARG 3 Cb -0.15 0.04 -0.12 0.00 0.52 0.00 0.00 34.95 35.24 3ciq s ARG 3 CO 0.11 -0.05 1.64 -2.37 0.02 0.00 0.00 175.30 174.64 3ciq n THR 4 N 3.26 0.77 -2.12 0.02 5.66 -1.26 -4.39 114.28 116.22 3ciq n THR 4 Ca -0.15 -0.19 -0.41 0.00 -3.05 0.00 0.00 64.05 60.25 3ciq n THR 4 Cb 0.57 -1.99 -0.02 0.00 -1.55 0.00 0.00 70.33 67.35 3ciq n THR 4 CO 0.00 0.00 0.00 -2.16 -3.05 0.00 0.00 175.07 169.86 3ciq s PRO 5 N -0.09 4.33 -0.08 1.09 0.04 -1.26 -4.92 135.00 134.10 3ciq s PRO 5 Ca 0.67 2.20 -0.12 0.00 0.04 0.00 0.00 61.00 63.79 3ciq s PRO 5 Cb -0.49 -3.04 -0.05 0.00 0.04 0.00 0.00 34.50 30.96 3ciq s PRO 5 CO 0.44 -0.21 0.30 0.15 0.04 0.00 0.00 177.00 177.72 3ciq s LYS 6 N -1.83 3.87 -0.04 4.56 -0.14 0.71 -4.93 119.74 121.94 3ciq s LYS 6 Ca 0.50 0.16 0.07 0.00 -1.36 0.00 0.00 55.97 55.33 3ciq s LYS 6 Cb -0.39 -3.27 -0.01 0.00 -1.68 0.00 0.00 37.83 32.47 3ciq s LYS 6 CO 0.52 0.59 -0.25 0.42 -0.76 0.00 0.00 175.35 175.86 3ciq s ILE 7 N -0.61 2.05 -0.12 2.17 1.01 -1.26 -1.53 121.20 122.90 3ciq s ILE 7 Ca 0.19 -1.08 0.03 0.00 0.00 0.00 0.00 60.65 59.79 3ciq s ILE 7 Cb -0.14 -1.72 0.01 0.00 0.01 0.00 0.00 42.46 40.62 3ciq s ILE 7 CO 0.08 0.57 -0.21 -1.10 0.00 0.00 0.00 174.94 174.28 3ciq s GLN 8 N -0.33 2.89 -0.21 2.79 -1.52 0.20 -4.98 119.66 118.50 3ciq s GLN 8 Ca 0.01 -0.81 0.02 0.00 -1.95 0.00 0.00 55.36 52.63 3ciq s GLN 8 Cb -0.12 -2.31 0.03 0.00 -0.22 0.00 0.00 33.01 30.39 3ciq s GLN 8 CO 0.02 0.02 -0.17 0.08 -0.25 0.00 0.00 175.29 174.99 3ciq s VAL 9 N 0.73 2.12 0.13 1.09 1.01 -1.26 -0.67 120.40 123.55 3ciq s VAL 9 Ca -0.10 -1.17 -0.13 0.00 0.00 0.00 0.00 61.98 60.59 3ciq s VAL 9 Cb -0.16 -2.01 0.01 0.00 0.00 0.00 0.00 36.38 34.22 3ciq s VAL 9 CO 0.01 0.35 0.34 -0.72 0.00 0.00 0.00 175.10 175.07 3ciq s TYR 10 N 1.23 0.04 0.12 5.22 1.13 -0.91 -4.54 117.35 119.64 3ciq s TYR 10 Ca 0.00 -0.40 -0.15 0.00 -1.41 0.00 0.00 57.07 55.11 3ciq s TYR 10 Cb -0.15 0.12 -0.07 0.00 -1.10 0.00 0.00 41.96 40.76 3ciq s TYR 10 CO -0.10 -0.70 0.53 -1.54 -2.51 0.00 0.00 175.55 171.24 3ciq s SER 11 N -2.87 6.86 0.10 -0.18 1.04 -1.26 0.06 113.70 117.46 3ciq s SER 11 Ca 0.08 1.09 -0.33 0.00 0.48 0.00 0.00 55.95 57.27 3ciq s SER 11 Cb 0.03 -2.29 -0.13 0.00 0.10 0.00 0.00 66.02 63.72 3ciq s SER 11 CO -0.08 0.16 1.59 -0.09 0.98 0.00 0.00 173.24 175.80 3ciq h ARG 12 N 3.85 -0.75 -6.22 4.02 9.65 -0.98 -3.41 114.38 120.54 3ciq h ARG 12 Ca -0.49 0.05 -0.57 0.00 -1.10 0.00 0.00 59.98 57.87 3ciq h ARG 12 Cb 1.20 0.17 -0.07 0.00 -1.39 0.00 0.00 29.97 29.87 3ciq h ARG 12 CO 0.65 -0.50 -0.58 -0.06 2.80 0.00 0.00 179.97 182.28 3ciq s PHE 13 N -5.92 3.08 0.29 2.20 0.40 -1.26 -5.02 117.98 111.76 3ciq s PHE 13 Ca -0.17 -0.05 -0.30 0.00 -0.60 0.00 0.00 56.93 55.81 3ciq s PHE 13 Cb 0.06 -1.47 -0.11 0.00 0.51 0.00 0.00 43.02 42.01 3ciq s PHE 13 CO 0.62 0.52 1.58 -1.25 0.70 0.00 0.00 175.22 177.39 3ciq s PRO 14 N -3.16 4.13 -0.24 0.24 0.04 -1.26 -4.86 135.00 129.90 3ciq s PRO 14 Ca 0.31 2.55 -0.29 0.00 0.04 0.00 0.00 61.00 63.61 3ciq s PRO 14 Cb -0.10 -3.03 -0.01 0.00 0.04 0.00 0.00 34.50 31.41 3ciq s PRO 14 CO 0.23 -0.61 1.34 0.00 0.04 0.00 0.00 177.00 177.99 3ciq s ALA 15 N -0.06 3.46 -0.17 8.56 0.00 -1.26 -5.01 121.76 127.27 3ciq s ALA 15 Ca 0.62 0.28 -0.05 0.00 0.00 0.00 0.00 51.96 52.82 3ciq s ALA 15 Cb -0.47 -3.73 -0.03 0.00 0.00 0.00 0.00 23.12 18.88 3ciq s ALA 15 CO 0.48 -1.59 -0.00 -1.21 0.00 0.00 0.00 175.76 173.44 3ciq s GLU 16 N 4.01 3.73 0.31 0.00 0.41 -1.26 -5.09 118.70 120.81 3ciq s GLU 16 Ca 0.58 -0.48 -0.29 0.00 -0.41 0.00 0.00 54.97 54.37 3ciq s GLU 16 Cb -0.20 -3.02 -0.13 0.00 -1.78 0.00 0.00 34.13 29.00 3ciq s GLU 16 CO 0.21 0.20 1.35 0.09 -0.49 0.00 0.00 175.26 176.62 3ciq n ASN 17 N 3.70 2.85 -0.22 -0.19 3.02 -1.26 -2.45 115.26 120.71 3ciq n ASN 17 Ca -0.17 1.18 -0.03 0.00 -0.03 0.00 0.00 54.58 55.53 3ciq n ASN 17 Cb 0.52 -1.48 -0.01 0.00 -0.61 0.00 0.00 39.78 38.20 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 1.29 0.50 3.19 7.41 0.00 0.71 -5.00 105.19 113.29 3ciq n GLY 18 Ca 0.07 -0.14 -0.29 0.00 0.00 0.00 0.00 46.02 45.66 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 -1.54 2.24 0.47 1.61 1.02 -1.02 -5.00 119.74 117.52 3ciq s LYS 19 Ca 0.00 -0.75 -0.24 0.00 0.02 0.00 0.00 55.97 54.99 3ciq s LYS 19 Cb 0.00 -1.88 -0.08 0.00 -0.52 0.00 0.00 37.83 35.35 3ciq s LYS 19 CO 0.00 0.29 1.34 0.45 -0.92 0.00 0.00 175.35 176.51 3ciq n SER 20 N 3.13 2.80 -2.52 2.83 2.88 -1.26 -4.33 113.62 117.15 3ciq n SER 20 Ca -0.18 1.07 -0.09 0.00 -1.33 0.00 0.00 58.87 58.34 3ciq n SER 20 Cb 0.52 -1.55 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 -0.30 -1.70 -4.23 -3.46 2.85 0.17 -5.00 115.26 103.60 3ciq n ASN 21 Ca 0.07 -2.38 -0.25 0.00 -0.11 0.00 0.00 54.58 51.91 3ciq n ASN 21 Cb 0.42 2.89 -0.14 0.00 1.24 0.00 0.00 39.78 44.19 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 -3.35 1.71 -0.19 1.20 0.40 -1.26 -0.92 117.98 115.57 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 -1.03 -0.03 0.00 0.51 0.00 0.00 43.02 42.44 3ciq s PHE 22 CO 0.12 0.06 0.00 -1.17 0.70 0.00 0.00 175.22 174.93 3ciq s LEU 23 N -1.05 3.31 -0.11 -0.37 2.96 -0.30 -0.24 118.68 122.88 3ciq s LEU 23 Ca 0.07 -0.16 -0.04 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 44.74 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 0.86 5.63 -0.23 3.68 0.01 0.11 -2.28 114.94 122.71 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 -1.71 0.06 0.00 0.41 0.00 0.00 41.25 39.87 3ciq s ASN 24 CO 0.02 0.37 -0.03 0.00 -1.51 0.00 0.00 177.10 175.95 3ciq s TYR 26 N 1.46 3.25 -0.09 0.00 5.04 0.15 -0.44 117.35 126.72 3ciq s TYR 26 Ca -0.04 0.32 0.03 0.00 -2.44 0.00 0.00 57.07 54.94 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 -0.17 -0.20 0.08 -1.34 0.00 0.00 175.55 173.85 3ciq s VAL 27 N 1.85 2.47 0.07 3.14 1.01 -0.17 -0.63 120.40 128.14 3ciq s VAL 27 Ca 0.12 -0.89 0.03 0.00 0.00 0.00 0.00 61.98 61.24 3ciq s VAL 27 Cb -0.16 -1.97 -0.03 0.00 0.00 0.00 0.00 36.38 34.22 3ciq s VAL 27 CO 0.10 0.55 -0.09 -0.94 0.00 0.00 0.00 175.10 174.72 3ciq s SER 28 N 0.10 1.16 0.00 3.32 1.04 -0.58 -1.46 113.70 117.27 3ciq s SER 28 Ca -0.09 -0.71 0.00 0.00 0.48 0.00 0.00 55.95 55.62 3ciq s SER 28 Cb -0.15 0.03 0.00 0.00 0.10 0.00 0.00 66.02 66.00 3ciq s SER 28 CO 0.06 -0.25 0.00 0.61 0.98 0.00 0.00 173.24 174.63 3ciq n GLY 29 N 0.92 -0.71 3.13 7.32 0.00 -0.79 -0.21 105.19 114.86 3ciq n GLY 29 Ca -0.19 -0.40 -0.26 0.00 0.00 0.00 0.00 46.02 45.17 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 1.73 -0.29 1.61 0.40 -1.26 -1.02 117.98 115.50 3ciq s PHE 30 Ca 0.00 -0.51 -0.00 0.00 -0.60 0.00 0.00 56.93 55.82 3ciq s PHE 30 Cb 0.00 -1.17 0.00 0.00 0.51 0.00 0.00 43.02 42.36 3ciq s PHE 30 CO 0.00 -0.17 0.01 0.72 0.70 0.00 0.00 175.22 176.47 3ciq n HIS 31 N 3.17 -3.89 0.18 0.36 8.25 0.57 -4.76 115.22 119.11 3ciq n HIS 31 Ca -0.18 1.74 -0.14 0.00 -0.26 0.00 0.00 57.72 58.88 3ciq n HIS 31 Cb 0.53 -3.93 -0.07 0.00 1.12 0.00 0.00 29.99 27.64 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 2.98 -0.48 -6.69 -0.41 0.11 -1.93 -3.48 132.00 122.10 3ciq h PRO 32 Ca -0.02 0.03 -0.46 0.00 0.11 0.00 0.00 66.00 65.67 3ciq h PRO 32 Cb 0.05 0.11 0.01 0.00 0.11 0.00 0.00 31.00 31.27 3ciq h PRO 32 CO 0.09 -0.32 -1.16 -1.13 -0.21 0.00 0.00 178.00 175.27 3ciq n SER 33 N -5.34 -5.06 -2.57 -2.05 3.41 -1.26 -2.32 113.62 98.43 3ciq n SER 33 Ca -0.09 -0.63 -0.18 0.00 -0.26 0.00 0.00 58.87 57.71 3ciq n SER 33 Cb 0.25 -1.59 -0.00 0.00 -0.26 0.00 0.00 64.21 62.61 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 -1.57 -5.00 -4.63 4.04 9.92 -1.26 -4.87 116.55 113.17 3ciq n ASP 34 Ca -0.23 0.00 -0.48 0.00 -0.53 0.00 0.00 54.79 53.56 3ciq n ASP 34 Cb 0.69 -4.17 -0.04 0.00 -0.64 0.00 0.00 41.12 36.96 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 -3.83 0.47 -3.66 0.53 3.06 -0.98 -4.96 119.36 109.99 3ciq n ILE 35 Ca -0.17 -0.12 -0.39 0.00 -2.50 0.00 0.00 62.75 59.56 3ciq n ILE 35 Cb 0.64 -1.18 -0.12 0.00 0.54 0.00 0.00 39.64 39.53 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 0.14 2.80 -0.14 9.51 2.02 -0.99 -4.99 118.70 127.06 3ciq s GLU 36 Ca 0.76 -1.08 -0.01 0.00 0.02 0.00 0.00 54.97 54.66 3ciq s GLU 36 Cb -0.78 -3.62 -0.02 0.00 0.10 0.00 0.00 34.13 29.82 3ciq s GLU 36 CO 0.47 -0.66 -0.10 0.08 0.02 0.00 0.00 175.26 175.07 3ciq s VAL 37 N 1.51 3.33 0.06 2.63 1.01 -1.26 -0.45 120.40 127.22 3ciq s VAL 37 Ca 0.01 -0.56 0.06 0.00 0.00 0.00 0.00 61.98 61.49 3ciq s VAL 37 Cb -0.19 -2.42 -0.03 0.00 0.00 0.00 0.00 36.38 33.74 3ciq s VAL 37 CO 0.05 0.51 -0.17 -1.81 0.00 0.00 0.00 175.10 173.68 3ciq s ASP 38 N 0.34 2.05 -0.15 3.32 1.01 0.25 -5.00 116.67 118.50 3ciq s ASP 38 Ca -0.09 -0.54 -0.06 0.00 0.71 0.00 0.00 52.55 52.57 3ciq s ASP 38 Cb -0.15 -0.13 -0.04 0.00 1.01 0.00 0.00 42.92 43.61 3ciq s ASP 38 CO 0.05 0.06 0.07 -0.76 0.21 0.00 0.00 175.17 174.79 3ciq s LEU 39 N -1.38 3.90 -0.02 1.23 1.43 -1.26 -0.10 118.68 122.47 3ciq s LEU 39 Ca 0.04 0.19 0.04 0.00 -1.03 0.00 0.00 54.13 53.36 3ciq s LEU 39 Cb -0.09 -1.96 -0.03 0.00 0.03 0.00 0.00 46.19 44.15 3ciq s LEU 39 CO 0.02 0.27 -0.14 -0.76 0.23 0.00 0.00 176.35 175.97 3ciq s LEU 40 N -0.23 2.76 -0.35 1.79 1.43 0.37 -1.08 118.68 123.37 3ciq s LEU 40 Ca 0.08 -0.24 0.01 0.00 -1.03 0.00 0.00 54.13 52.95 3ciq s LEU 40 Cb -0.12 -1.58 0.09 0.00 0.03 0.00 0.00 46.19 44.61 3ciq s LEU 40 CO 0.01 0.32 0.08 -0.75 0.23 0.00 0.00 176.35 176.24 3ciq s LYS 41 N -0.96 1.84 -1.42 1.70 2.20 0.17 -2.02 119.74 121.25 3ciq s LYS 41 Ca 0.13 -1.74 -0.03 0.00 -0.36 0.00 0.00 55.97 53.97 3ciq s LYS 41 Cb -0.11 -3.30 0.00 0.00 -1.51 0.00 0.00 37.83 32.92 3ciq s LYS 41 CO 0.02 -0.91 0.40 0.09 -0.36 0.00 0.00 175.35 174.60 3ciq n ASN 42 N 4.43 -5.52 0.00 1.43 3.02 0.14 -2.49 115.26 116.26 3ciq n ASN 42 Ca -0.02 -0.19 0.00 0.00 -0.03 0.00 0.00 54.58 54.34 3ciq n ASN 42 Cb 0.42 -4.41 0.00 0.00 -0.61 0.00 0.00 39.78 35.18 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 -1.33 3.32 3.83 7.41 0.00 -1.26 -5.05 105.19 112.11 3ciq n GLY 43 Ca -0.13 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.51 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 -0.67 3.92 0.28 1.61 0.41 -1.04 -4.95 118.70 118.26 3ciq s GLU 44 Ca 0.00 0.35 -0.30 0.00 -0.41 0.00 0.00 54.97 54.61 3ciq s GLU 44 Cb 0.00 -3.24 -0.11 0.00 -1.78 0.00 0.00 34.13 29.00 3ciq s GLU 44 CO 0.00 0.64 1.57 0.50 -0.49 0.00 0.00 175.26 177.48 3ciq s ARG 45 N -0.88 4.15 0.02 1.61 3.52 -1.26 0.43 118.95 126.53 3ciq s ARG 45 Ca 0.23 2.53 -0.22 0.00 -0.13 0.00 0.00 55.73 58.14 3ciq s ARG 45 Cb -0.16 -3.04 -0.05 0.00 -1.56 0.00 0.00 34.95 30.14 3ciq s ARG 45 CO 0.12 -0.60 0.67 0.42 -0.81 0.00 0.00 175.30 175.09 3ciq s ILE 46 N 0.05 4.82 -0.02 4.11 1.01 -0.24 -4.82 121.20 126.10 3ciq s ILE 46 Ca 0.63 1.41 -0.08 0.00 0.00 0.00 0.00 60.65 62.61 3ciq s ILE 46 Cb -0.47 -4.01 -0.05 0.00 0.01 0.00 0.00 42.46 37.95 3ciq s ILE 46 CO 0.46 0.40 0.53 -0.33 0.00 0.00 0.00 174.94 176.00 3ciq h GLU 47 N 5.60 -0.29 -3.40 2.79 4.39 -1.95 -3.39 114.58 118.33 3ciq h GLU 47 Ca -0.45 0.02 -0.74 0.00 0.34 0.00 0.00 59.36 58.53 3ciq h GLU 47 Cb 1.20 0.07 -0.12 0.00 -0.10 0.00 0.00 28.75 29.80 3ciq h GLU 47 CO 0.70 -0.19 2.37 1.63 -1.16 0.00 0.00 179.01 182.36 3ciq n LYS 48 N -3.73 3.66 -3.46 2.33 5.02 -1.26 -4.95 118.16 115.77 3ciq n LYS 48 Ca -0.04 -3.29 -0.33 0.00 -2.02 0.00 0.00 58.31 52.63 3ciq n LYS 48 Cb 0.12 -2.93 -0.05 0.00 -0.02 0.00 0.00 35.03 32.15 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 0.68 4.97 0.25 -0.18 -7.23 -1.26 -4.72 120.40 112.91 3ciq s VAL 49 Ca 0.45 0.49 0.10 0.00 -1.81 0.00 0.00 61.98 61.20 3ciq s VAL 49 Cb 0.12 -3.65 -0.05 0.00 0.56 0.00 0.00 36.38 33.36 3ciq s VAL 49 CO -0.03 0.07 -0.16 -1.61 -0.31 0.00 0.00 175.10 173.06 3ciq s GLU 50 N -2.46 1.53 0.02 4.82 2.02 0.50 -4.98 118.70 120.16 3ciq s GLU 50 Ca 0.42 -1.71 -0.02 0.00 0.02 0.00 0.00 54.97 53.69 3ciq s GLU 50 Cb -0.13 -1.45 -0.02 0.00 0.10 0.00 0.00 34.13 32.64 3ciq s GLU 50 CO 0.21 0.24 0.01 -3.38 0.02 0.00 0.00 175.26 172.35 3ciq s HIS 51 N -2.75 0.24 1.05 1.61 -3.43 -1.26 -0.14 115.29 110.62 3ciq s HIS 51 Ca 0.27 -0.51 -0.15 0.00 -0.80 0.00 0.00 55.06 53.87 3ciq s HIS 51 Cb -0.02 -0.18 0.21 0.00 -1.43 0.00 0.00 32.58 31.16 3ciq s HIS 51 CO 0.11 -0.24 1.13 -1.54 -2.00 0.00 0.00 174.74 172.20 3ciq s SER 52 N -1.66 2.24 0.80 7.38 1.04 0.33 -5.00 113.70 118.83 3ciq s SER 52 Ca -0.12 0.84 -0.12 0.00 0.48 0.00 0.00 55.95 57.02 3ciq s SER 52 Cb -0.07 -1.27 0.08 0.00 0.10 0.00 0.00 66.02 64.85 3ciq s SER 52 CO -0.02 -3.33 1.15 -1.81 0.98 0.00 0.00 173.24 170.21 3ciq s ASP 53 N -3.89 3.91 -0.14 7.02 1.01 -1.26 -4.70 116.67 118.62 3ciq s ASP 53 Ca 0.68 2.14 -0.23 0.00 0.71 0.00 0.00 52.55 55.85 3ciq s ASP 53 Cb -0.13 -2.56 -0.03 0.00 1.01 0.00 0.00 42.92 41.21 3ciq s ASP 53 CO 0.56 -2.44 0.71 -0.22 0.21 0.00 0.00 175.17 173.98 3ciq s LEU 54 N -5.81 4.21 -0.06 1.23 2.96 -1.26 -4.60 118.68 115.35 3ciq s LEU 54 Ca 0.68 1.05 -0.09 0.00 -0.22 0.00 0.00 54.13 55.55 3ciq s LEU 54 Cb -0.23 -3.05 -0.05 0.00 0.50 0.00 0.00 46.19 43.36 3ciq s LEU 54 CO 0.52 -0.25 0.24 -0.44 -1.32 0.00 0.00 176.35 175.10 3ciq s SER 55 N 1.04 6.53 0.09 3.68 0.01 -0.28 -4.98 113.70 119.79 3ciq s SER 55 Ca 0.34 0.63 -0.11 0.00 1.31 0.00 0.00 55.95 58.12 3ciq s SER 55 Cb -0.17 -2.12 0.01 0.00 0.21 0.00 0.00 66.02 63.95 3ciq s SER 55 CO 0.13 0.35 0.25 0.72 0.41 0.00 0.00 173.24 175.10 3ciq s PHE 56 N -1.10 0.05 0.49 2.43 -0.12 -1.26 -1.03 117.98 117.43 3ciq s PHE 56 Ca 0.20 -0.44 0.03 0.00 -0.05 0.00 0.00 56.93 56.67 3ciq s PHE 56 Cb -0.14 0.03 -0.03 0.00 -0.63 0.00 0.00 43.02 42.25 3ciq s PHE 56 CO 0.09 -0.58 0.04 -1.54 -0.05 0.00 0.00 175.22 173.18 3ciq s SER 57 N -2.80 4.12 0.35 1.98 1.04 -0.77 -5.00 113.70 112.61 3ciq s SER 57 Ca 0.04 -1.55 0.15 0.00 0.48 0.00 0.00 55.95 55.07 3ciq s SER 57 Cb 0.04 0.28 1.09 0.00 0.10 0.00 0.00 66.02 67.53 3ciq s SER 57 CO -0.11 -0.77 1.67 0.11 0.98 0.00 0.00 173.24 175.12 3ciq h LYS 58 N 1.40 0.33 -0.13 4.02 1.57 -2.03 0.35 116.57 122.08 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 1.30 -0.07 0.00 0.00 0.08 0.00 0.00 32.23 33.53 3ciq h LYS 58 CO 0.74 0.22 0.00 -0.40 -0.57 0.00 0.00 179.45 179.44 3ciq n ASP 59 N -5.01 1.02 -1.60 0.86 5.75 -1.26 -4.90 116.55 111.41 3ciq n ASP 59 Ca 0.31 -1.73 -0.15 0.00 -0.01 0.00 0.00 54.79 53.22 3ciq n ASP 59 Cb 0.98 -0.09 -0.02 0.00 -1.03 0.00 0.00 41.12 40.97 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 -0.06 -0.58 -2.35 2.11 7.02 0.12 -4.78 117.44 118.91 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 0.20 -3.04 -0.02 0.00 -2.42 0.00 0.00 31.31 26.04 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 -2.42 6.48 0.06 -0.99 1.04 -1.26 -0.31 113.70 116.30 3ciq s SER 61 Ca 0.00 2.25 -0.03 0.00 0.48 0.00 0.00 55.95 58.64 3ciq s SER 61 Cb 0.00 -2.60 -0.03 0.00 0.10 0.00 0.00 66.02 63.49 3ciq s SER 61 CO 0.00 -0.69 0.04 0.72 0.98 0.00 0.00 173.24 174.28 3ciq s PHE 62 N -1.52 0.38 0.08 5.02 -0.71 -0.19 -1.86 117.98 119.19 3ciq s PHE 62 Ca 0.59 -0.87 -0.04 0.00 -1.04 0.00 0.00 56.93 55.57 3ciq s PHE 62 Cb -0.28 -0.27 -0.03 0.00 -1.21 0.00 0.00 43.02 41.23 3ciq s PHE 62 CO 0.34 -0.41 0.07 1.52 -1.34 0.00 0.00 175.22 175.40 3ciq s TYR 63 N -3.69 0.45 -0.28 3.49 -0.85 -0.20 -1.88 117.35 114.39 3ciq s TYR 63 Ca 0.05 -0.92 -0.25 0.00 -0.52 0.00 0.00 57.07 55.42 3ciq s TYR 63 Cb 0.06 -0.28 0.13 0.00 0.38 0.00 0.00 41.96 42.25 3ciq s TYR 63 CO -0.09 -0.48 1.07 -1.17 -1.52 0.00 0.00 175.55 173.36 3ciq s LEU 64 N -2.92 -0.41 -0.13 -3.49 2.96 -0.53 -1.13 118.68 113.01 3ciq s LEU 64 Ca 0.10 0.80 0.03 0.00 -0.22 0.00 0.00 54.13 54.83 3ciq s LEU 64 Cb 0.07 1.81 0.01 0.00 0.50 0.00 0.00 46.19 48.58 3ciq s LEU 64 CO -0.08 -0.14 -0.22 -0.22 -1.32 0.00 0.00 176.35 174.37 3ciq s LEU 65 N 0.20 2.14 -0.10 -0.68 2.96 -1.26 -0.99 118.68 120.94 3ciq s LEU 65 Ca 0.04 -0.58 -0.01 0.00 -0.22 0.00 0.00 54.13 53.35 3ciq s LEU 65 Cb -0.05 -1.45 -0.03 0.00 0.50 0.00 0.00 46.19 45.16 3ciq s LEU 65 CO -0.07 0.10 -0.04 -0.31 -1.32 0.00 0.00 176.35 174.71 3ciq s TYR 66 N 0.70 3.03 0.04 5.38 1.51 0.41 -0.51 117.35 127.90 3ciq s TYR 66 Ca -0.10 -0.01 -0.15 0.00 -1.01 0.00 0.00 57.07 55.80 3ciq s TYR 66 Cb -0.16 -1.80 0.02 0.00 -0.11 0.00 0.00 41.96 39.91 3ciq s TYR 66 CO 0.01 0.27 0.33 1.52 -1.11 0.00 0.00 175.55 176.57 3ciq s TYR 67 N -0.52 -0.15 -0.08 2.71 1.13 0.81 0.53 117.35 121.78 3ciq s TYR 67 Ca 0.08 0.06 -0.11 0.00 -1.41 0.00 0.00 57.07 55.69 3ciq s TYR 67 Cb -0.12 0.12 0.02 0.00 -1.10 0.00 0.00 41.96 40.89 3ciq s TYR 67 CO 0.02 -0.51 0.28 -0.08 -2.51 0.00 0.00 175.55 172.75 3ciq s THR 68 N -2.40 0.02 -0.04 -3.49 -1.32 -0.97 -0.37 115.64 107.08 3ciq s THR 68 Ca -0.06 -0.16 -0.30 0.00 -1.21 0.00 0.00 61.69 59.96 3ciq s THR 68 Cb -0.01 -0.45 -0.04 0.00 -1.51 0.00 0.00 72.50 70.49 3ciq s THR 68 CO -0.02 -0.09 1.34 -0.70 -2.21 0.00 0.00 174.62 172.94 3ciq s GLU 69 N -0.28 4.30 0.32 7.08 2.12 -1.26 -1.15 118.70 129.82 3ciq s GLU 69 Ca -0.04 1.85 -0.00 0.00 0.36 0.00 0.00 54.97 57.14 3ciq s GLU 69 Cb -0.03 -3.60 -0.01 0.00 0.26 0.00 0.00 34.13 30.74 3ciq s GLU 69 CO 0.01 -0.56 0.39 -0.59 -0.54 0.00 0.00 175.26 173.97 3ciq s PHE 70 N 2.51 1.23 -0.16 5.30 -0.71 -0.09 -4.97 117.98 121.09 3ciq s PHE 70 Ca 0.61 -1.38 -0.05 0.00 -1.04 0.00 0.00 56.93 55.07 3ciq s PHE 70 Cb -0.28 -0.30 0.06 0.00 -1.21 0.00 0.00 43.02 41.29 3ciq s PHE 70 CO 0.24 -1.00 0.09 -0.08 -1.34 0.00 0.00 175.22 173.13 3ciq s THR 71 N -3.33 -0.10 0.41 -4.49 -1.32 -1.26 -0.65 115.64 104.90 3ciq s THR 71 Ca 0.34 -0.11 -0.24 0.00 -1.21 0.00 0.00 61.69 60.47 3ciq s THR 71 Cb 0.01 -0.54 -0.09 0.00 -1.51 0.00 0.00 72.50 70.38 3ciq s THR 71 CO 0.21 -0.24 1.06 -2.16 -2.21 0.00 0.00 174.62 171.28 3ciq s PRO 72 N 2.15 4.12 0.28 7.08 0.04 -1.26 -4.78 135.00 142.63 3ciq s PRO 72 Ca 0.02 1.52 0.02 0.00 0.04 0.00 0.00 61.00 62.61 3ciq s PRO 72 Cb -0.16 -2.51 -0.05 0.00 0.04 0.00 0.00 34.50 31.82 3ciq s PRO 72 CO -0.09 -0.18 0.10 0.95 0.04 0.00 0.00 177.00 177.82 3ciq s THR 73 N -1.67 0.65 0.31 1.26 -4.23 -1.26 -0.21 115.64 110.50 3ciq s THR 73 Ca 0.59 -2.00 0.04 0.00 -1.18 0.00 0.00 61.69 59.13 3ciq s THR 73 Cb -0.22 -2.64 0.12 0.00 1.34 0.00 0.00 72.50 71.10 3ciq s THR 73 CO 0.28 0.00 1.81 -0.33 -0.54 0.00 0.00 174.62 175.83 3ciq h GLU 74 N 2.28 0.49 0.11 3.99 5.08 -1.99 -3.18 114.58 121.37 3ciq h GLU 74 Ca -0.38 -0.14 -0.29 0.00 -1.00 0.00 0.00 59.36 57.55 3ciq h GLU 74 Cb 1.25 -0.05 -0.00 0.00 0.50 0.00 0.00 28.75 30.44 3ciq h GLU 74 CO 0.61 0.61 -1.37 0.87 -1.00 0.00 0.00 179.01 178.74 3ciq h LYS 75 N 0.46 0.24 -6.53 2.33 1.57 -2.03 -3.47 116.57 109.14 3ciq h LYS 75 Ca 0.09 -0.41 -0.53 0.00 -1.87 0.00 0.00 60.65 57.92 3ciq h LYS 75 Cb 0.49 0.15 0.01 0.00 0.08 0.00 0.00 32.23 32.96 3ciq h LYS 75 CO 0.03 1.14 0.59 -0.51 -0.57 0.00 0.00 179.45 180.14 3ciq s ASP 76 N -7.03 7.03 -0.16 0.86 1.01 -1.20 -5.04 116.67 112.14 3ciq s ASP 76 Ca -0.06 2.12 -0.03 0.00 0.71 0.00 0.00 52.55 55.29 3ciq s ASP 76 Cb 0.07 -2.59 -0.02 0.00 1.01 0.00 0.00 42.92 41.39 3ciq s ASP 76 CO 0.87 -0.49 -0.05 -1.61 0.21 0.00 0.00 175.17 174.09 3ciq s GLU 77 N 0.83 3.58 0.07 8.23 0.41 -1.26 -4.75 118.70 125.81 3ciq s GLU 77 Ca 0.59 -0.56 0.07 0.00 -0.41 0.00 0.00 54.97 54.66 3ciq s GLU 77 Cb -0.32 -2.88 -0.04 0.00 -1.78 0.00 0.00 34.13 29.12 3ciq s GLU 77 CO 0.31 0.18 -0.16 0.71 -0.49 0.00 0.00 175.26 175.80 3ciq s TYR 78 N 0.51 2.60 0.17 1.61 1.51 -1.26 0.26 117.35 122.75 3ciq s TYR 78 Ca -0.04 -0.23 -0.14 0.00 -1.01 0.00 0.00 57.07 55.65 3ciq s TYR 78 Cb -0.15 -1.43 0.02 0.00 -0.11 0.00 0.00 41.96 40.29 3ciq s TYR 78 CO 0.03 0.33 0.41 0.00 -1.11 0.00 0.00 175.55 175.22 3ciq s ALA 79 N -1.05 -0.62 -0.13 3.71 0.00 -0.86 -1.45 121.76 121.36 3ciq s ALA 79 Ca 0.17 -0.41 0.01 0.00 0.00 0.00 0.00 51.96 51.73 3ciq s ALA 79 Cb -0.11 0.81 -0.00 0.00 0.00 0.00 0.00 23.12 23.81 3ciq s ALA 79 CO 0.08 -0.71 -0.17 0.00 0.00 0.00 0.00 175.76 174.96 3ciq s ARG 81 N 0.56 3.23 -0.08 0.00 3.52 0.85 -1.58 118.95 125.44 3ciq s ARG 81 Ca -0.10 -0.66 0.02 0.00 -0.13 0.00 0.00 55.73 54.86 3ciq s ARG 81 Cb -0.16 -2.62 0.01 0.00 -1.56 0.00 0.00 34.95 30.62 3ciq s ARG 81 CO 0.04 0.32 -0.15 0.08 -0.81 0.00 0.00 175.30 174.78 3ciq s VAL 82 N 0.09 1.40 -0.14 7.11 1.01 -0.48 -0.59 120.40 128.80 3ciq s VAL 82 Ca -0.05 -0.62 -0.03 0.00 0.00 0.00 0.00 61.98 61.29 3ciq s VAL 82 Cb -0.14 -1.26 -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 0.73 4.68 0.13 3.32 0.01 0.40 -1.79 114.94 122.43 3ciq s ASN 83 Ca -0.13 -0.14 -0.07 0.00 -0.71 0.00 0.00 52.86 51.81 3ciq s ASN 83 Cb -0.16 -1.68 -0.01 0.00 0.41 0.00 0.00 41.25 39.81 3ciq s ASN 83 CO 0.03 0.20 0.21 -2.28 -1.51 0.00 0.00 177.10 173.75 3ciq s HIS 84 N 0.20 0.39 0.29 2.20 2.46 -1.26 -2.33 115.29 117.24 3ciq s HIS 84 Ca -0.03 -0.78 0.12 0.00 0.47 0.00 0.00 55.06 54.83 3ciq s HIS 84 Cb -0.14 -0.13 0.49 0.00 -0.13 0.00 0.00 32.58 32.67 3ciq s HIS 84 CO 0.03 -0.63 1.68 -0.39 -2.47 0.00 0.00 174.74 172.97 3ciq h VAL 85 N 2.67 1.35 0.00 0.89 -1.51 -1.93 -2.85 116.25 114.87 3ciq h VAL 85 Ca -0.33 -1.83 -0.04 0.00 -1.23 0.00 0.00 66.70 63.26 3ciq h VAL 85 Cb 1.21 2.00 -0.01 0.00 -2.13 0.00 0.00 31.29 32.36 3ciq h VAL 85 CO 0.53 0.52 -0.21 0.71 -1.23 0.00 0.00 177.57 177.89 3ciq h THR 86 N 0.00 0.53 -3.27 7.19 1.35 -1.97 -3.43 112.91 113.31 3ciq h THR 86 Ca -0.01 -1.06 -0.59 0.00 -0.55 0.00 0.00 66.41 64.21 3ciq h THR 86 Cb 0.96 1.73 -0.09 0.00 -1.73 0.00 0.00 68.15 69.01 3ciq h THR 86 CO 0.07 0.21 -0.28 -0.76 -0.25 0.00 0.00 175.52 174.51 3ciq s LEU 87 N -6.79 4.27 0.14 3.87 1.43 -1.08 -4.95 118.68 115.58 3ciq s LEU 87 Ca 0.00 0.61 0.14 0.00 -1.03 0.00 0.00 54.13 53.85 3ciq s LEU 87 Cb 0.10 -2.46 -0.09 0.00 0.03 0.00 0.00 46.19 43.78 3ciq s LEU 87 CO 0.63 0.09 1.12 0.77 0.23 0.00 0.00 176.35 179.19 3ciq h SER 88 N 6.55 0.00 -4.28 2.29 4.64 -1.84 -3.42 113.55 117.48 3ciq h SER 88 Ca -0.42 0.00 -0.47 0.00 -0.47 0.00 0.00 61.79 60.44 3ciq h SER 88 Cb 1.17 0.00 -0.26 0.00 -0.31 0.00 0.00 62.40 63.00 3ciq h SER 88 CO 0.75 0.67 -0.80 -1.10 -0.87 0.00 0.00 176.83 175.47 3ciq s GLN 89 N -2.86 1.03 0.14 4.77 -0.21 -1.26 -5.11 119.66 116.15 3ciq s GLN 89 Ca 0.00 -0.69 -0.32 0.00 0.02 0.00 0.00 55.36 54.37 3ciq s GLN 89 Cb 0.08 -1.03 -0.12 0.00 1.00 0.00 0.00 33.01 32.95 3ciq s GLN 89 CO 0.79 0.26 1.74 -0.35 -2.12 0.00 0.00 175.29 175.61 3ciq n PRO 90 N 2.15 2.56 -3.04 2.91 -0.04 -1.26 -4.94 135.00 133.34 3ciq n PRO 90 Ca -0.17 0.93 -0.40 0.00 -0.04 0.00 0.00 63.50 63.82 3ciq n PRO 90 Cb 0.55 -2.77 -0.05 0.00 -0.04 0.00 0.00 33.50 31.19 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 1.87 4.28 -0.18 0.54 2.20 -0.74 -4.87 119.74 122.84 3ciq s LYS 91 Ca 0.80 0.79 -0.01 0.00 -0.36 0.00 0.00 55.97 57.18 3ciq s LYS 91 Cb -0.56 -3.55 -0.00 0.00 -1.51 0.00 0.00 37.83 32.20 3ciq s LYS 91 CO 0.37 -0.21 -0.11 0.42 -0.36 0.00 0.00 175.35 175.46 3ciq s ILE 92 N 1.77 2.93 -0.18 5.43 1.01 -1.26 -1.38 121.20 129.52 3ciq s ILE 92 Ca 0.33 -0.66 -0.01 0.00 0.00 0.00 0.00 60.65 60.31 3ciq s ILE 92 Cb -0.16 -2.28 0.00 0.00 0.01 0.00 0.00 42.46 40.03 3ciq s ILE 92 CO 0.12 0.49 -0.14 -0.69 0.00 0.00 0.00 174.94 174.72 3ciq s VAL 93 N 1.03 2.64 0.37 2.92 1.01 -0.62 -4.98 120.40 122.78 3ciq s VAL 93 Ca -0.01 -0.75 -0.25 0.00 0.00 0.00 0.00 61.98 60.97 3ciq s VAL 93 Cb -0.15 -2.14 -0.10 0.00 0.00 0.00 0.00 36.38 33.99 3ciq s VAL 93 CO -0.02 0.50 0.99 -0.54 0.00 0.00 0.00 175.10 176.03 3ciq s LYS 94 N 1.17 4.36 0.12 2.72 1.02 -1.26 -1.43 119.74 126.44 3ciq s LYS 94 Ca 0.01 1.39 -0.30 0.00 0.02 0.00 0.00 55.97 57.10 3ciq s LYS 94 Cb -0.14 -2.62 -0.06 0.00 -0.52 0.00 0.00 37.83 34.49 3ciq s LYS 94 CO -0.06 0.06 1.03 -0.46 -0.92 0.00 0.00 175.35 175.00 3ciq s TRP 95 N -1.69 3.70 -2.26 3.18 -0.00 -0.53 -4.89 118.94 116.44 3ciq s TRP 95 Ca 0.55 1.68 0.20 0.00 -0.00 0.00 0.00 56.10 58.53 3ciq s TRP 95 Cb -0.19 -3.17 0.70 0.00 -0.00 0.00 0.00 33.47 30.81 3ciq s TRP 95 CO 0.24 -0.21 1.52 -0.40 -0.00 0.00 0.00 176.95 178.10 3ciq n ASP 96 N 2.81 1.77 0.00 5.86 5.75 -1.26 -4.85 116.55 126.63 3ciq n ASP 96 Ca 0.03 -1.74 0.00 0.00 -0.01 0.00 0.00 54.79 53.07 3ciq n ASP 96 Cb 0.48 -0.12 0.00 0.00 -1.03 0.00 0.00 41.12 40.45 3ciq n ASP 96 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63