#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 1.09 -0.39 2.02 -4.36 -1.26 -5.14 121.20 113.16 3ciq s ILE 1 Ca 0.00 -2.04 0.01 0.00 -0.26 0.00 0.00 60.65 58.37 3ciq s ILE 1 Cb 0.00 -2.41 0.12 0.00 1.25 0.00 0.00 42.46 41.42 3ciq s ILE 1 CO 0.00 -0.28 0.18 -1.58 0.24 0.00 0.00 174.94 173.50 3ciq s GLN 2 N -3.86 1.12 0.17 0.37 0.74 -1.26 -4.88 119.66 112.06 3ciq s GLN 2 Ca 0.30 -1.69 0.07 0.00 0.05 0.00 0.00 55.36 54.09 3ciq s GLN 2 Cb 0.06 -2.31 -0.04 0.00 1.10 0.00 0.00 33.01 31.82 3ciq s GLN 2 CO 0.10 -1.08 -0.01 0.50 -0.55 0.00 0.00 175.29 174.24 3ciq s ARG 3 N 0.81 2.37 0.29 1.67 3.52 -1.26 -5.11 118.95 121.24 3ciq s ARG 3 Ca 0.14 -1.12 -0.29 0.00 -0.13 0.00 0.00 55.73 54.33 3ciq s ARG 3 Cb -0.22 -2.34 -0.10 0.00 -1.56 0.00 0.00 34.95 30.73 3ciq s ARG 3 CO -0.09 0.46 1.40 -0.08 -0.81 0.00 0.00 175.30 176.18 3ciq s THR 4 N -1.71 2.61 0.71 4.11 -1.32 -1.26 -4.48 115.64 114.31 3ciq s THR 4 Ca 0.27 0.55 -0.15 0.00 -1.21 0.00 0.00 61.69 61.16 3ciq s THR 4 Cb -0.09 -3.35 0.03 0.00 -1.51 0.00 0.00 72.50 67.57 3ciq s THR 4 CO 0.18 0.11 1.17 -2.16 -2.21 0.00 0.00 174.62 171.71 3ciq s PRO 5 N -1.01 2.31 -0.10 7.08 0.04 -1.26 -4.92 135.00 137.15 3ciq s PRO 5 Ca 0.55 1.62 0.01 0.00 0.04 0.00 0.00 61.00 63.23 3ciq s PRO 5 Cb -0.42 -1.87 -0.02 0.00 0.04 0.00 0.00 34.50 32.23 3ciq s PRO 5 CO 0.48 -1.67 -0.13 0.21 0.04 0.00 0.00 177.00 175.93 3ciq s LYS 6 N -4.01 3.05 -0.04 4.56 2.20 0.14 -4.96 119.74 120.68 3ciq s LYS 6 Ca 0.71 -0.68 0.06 0.00 -0.36 0.00 0.00 55.97 55.71 3ciq s LYS 6 Cb -0.26 -2.55 -0.02 0.00 -1.51 0.00 0.00 37.83 33.50 3ciq s LYS 6 CO 0.45 0.38 -0.22 0.42 -0.36 0.00 0.00 175.35 176.02 3ciq s ILE 7 N -0.09 2.37 -0.13 5.43 1.01 -1.26 -1.47 121.20 127.05 3ciq s ILE 7 Ca -0.02 -0.98 0.02 0.00 0.00 0.00 0.00 60.65 59.68 3ciq s ILE 7 Cb -0.14 -1.87 0.01 0.00 0.01 0.00 0.00 42.46 40.48 3ciq s ILE 7 CO 0.04 0.58 -0.19 -1.10 0.00 0.00 0.00 174.94 174.26 3ciq s GLN 8 N -0.50 2.67 -0.22 2.79 -1.52 0.23 -4.98 119.66 118.14 3ciq s GLN 8 Ca 0.06 -0.73 0.01 0.00 -1.95 0.00 0.00 55.36 52.76 3ciq s GLN 8 Cb -0.11 -2.20 0.03 0.00 -0.22 0.00 0.00 33.01 30.51 3ciq s GLN 8 CO 0.01 -0.04 -0.15 0.08 -0.25 0.00 0.00 175.29 174.94 3ciq s VAL 9 N 0.91 2.24 0.14 1.09 1.01 -1.26 -0.64 120.40 123.89 3ciq s VAL 9 Ca -0.06 -1.16 -0.13 0.00 0.00 0.00 0.00 61.98 60.62 3ciq s VAL 9 Cb -0.15 -2.10 0.02 0.00 0.00 0.00 0.00 36.38 34.15 3ciq s VAL 9 CO -0.02 0.31 0.34 -0.72 0.00 0.00 0.00 175.10 175.01 3ciq s TYR 10 N 1.24 0.03 0.16 5.22 1.13 -0.93 -4.62 117.35 119.57 3ciq s TYR 10 Ca -0.00 -0.39 -0.11 0.00 -1.41 0.00 0.00 57.07 55.16 3ciq s TYR 10 Cb -0.16 0.13 -0.07 0.00 -1.10 0.00 0.00 41.96 40.77 3ciq s TYR 10 CO -0.09 -0.70 0.50 -1.54 -2.51 0.00 0.00 175.55 171.21 3ciq s SER 11 N -2.86 6.70 0.22 -0.18 1.04 -1.26 0.09 113.70 117.44 3ciq s SER 11 Ca 0.07 0.94 -0.08 0.00 0.48 0.00 0.00 55.95 57.36 3ciq s SER 11 Cb 0.02 -2.23 0.28 0.00 0.10 0.00 0.00 66.02 64.19 3ciq s SER 11 CO -0.08 0.06 1.79 -0.09 0.98 0.00 0.00 173.24 175.91 3ciq h ARG 12 N 3.25 0.61 -5.85 4.02 9.65 -0.91 -3.43 114.38 121.71 3ciq h ARG 12 Ca -0.48 -0.04 -0.52 0.00 -1.10 0.00 0.00 59.98 57.85 3ciq h ARG 12 Cb 1.18 -0.14 -0.15 0.00 -1.39 0.00 0.00 29.97 29.48 3ciq h ARG 12 CO 0.67 0.40 -0.75 -0.06 2.80 0.00 0.00 179.97 183.03 3ciq s PHE 13 N -6.08 1.92 0.14 2.20 0.40 -1.26 -5.02 117.98 110.29 3ciq s PHE 13 Ca -0.13 -0.48 -0.33 0.00 -0.60 0.00 0.00 56.93 55.40 3ciq s PHE 13 Cb 0.17 -0.88 -0.12 0.00 0.51 0.00 0.00 43.02 42.69 3ciq s PHE 13 CO 0.76 0.47 1.71 -0.35 0.70 0.00 0.00 175.22 178.51 3ciq n PRO 14 N -0.33 2.51 -1.82 0.24 -0.04 -1.26 -4.86 135.00 129.44 3ciq n PRO 14 Ca -0.08 0.91 -0.42 0.00 -0.04 0.00 0.00 63.50 63.87 3ciq n PRO 14 Cb 0.60 -2.74 -0.03 0.00 -0.04 0.00 0.00 33.50 31.29 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 1.72 3.87 -0.23 0.55 0.00 -1.26 -5.00 121.76 121.40 3ciq s ALA 15 Ca 0.80 1.50 -0.03 0.00 0.00 0.00 0.00 51.96 54.23 3ciq s ALA 15 Cb -0.58 -3.66 0.08 0.00 0.00 0.00 0.00 23.12 18.95 3ciq s ALA 15 CO 0.37 -0.86 0.07 -2.00 0.00 0.00 0.00 175.76 173.34 3ciq s GLU 16 N 1.16 0.55 -0.08 0.00 2.12 -1.26 -5.11 118.70 116.08 3ciq s GLU 16 Ca 0.73 -0.57 -0.38 0.00 0.36 0.00 0.00 54.97 55.11 3ciq s GLU 16 Cb -0.47 -1.92 -0.16 0.00 0.26 0.00 0.00 34.13 31.84 3ciq s GLU 16 CO 0.32 -0.78 1.52 0.09 -0.54 0.00 0.00 175.26 175.87 3ciq n ASN 17 N 5.05 1.96 0.00 -1.70 3.02 -1.26 -1.65 115.26 120.68 3ciq n ASN 17 Ca -0.07 1.10 0.00 0.00 -0.03 0.00 0.00 54.58 55.58 3ciq n ASN 17 Cb 0.45 -1.16 0.00 0.00 -0.61 0.00 0.00 39.78 38.46 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 3.28 2.56 3.88 7.41 0.00 -0.13 -4.99 105.19 117.19 3ciq n GLY 18 Ca 0.22 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.92 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 -0.19 3.32 0.47 1.61 1.02 -0.66 -4.94 119.74 120.37 3ciq s LYS 19 Ca 0.00 -0.43 -0.23 0.00 0.02 0.00 0.00 55.97 55.33 3ciq s LYS 19 Cb 0.00 -3.00 -0.07 0.00 -0.52 0.00 0.00 37.83 34.24 3ciq s LYS 19 CO 0.00 0.64 1.27 0.45 -0.92 0.00 0.00 175.35 176.78 3ciq s SER 20 N -2.14 5.92 0.33 2.83 0.15 -1.26 -4.13 113.70 115.39 3ciq s SER 20 Ca 0.29 2.55 -0.09 0.00 0.70 0.00 0.00 55.95 59.40 3ciq s SER 20 Cb -0.13 -2.62 0.04 0.00 -1.71 0.00 0.00 66.02 61.60 3ciq s SER 20 CO 0.21 -1.11 0.60 -3.20 1.20 0.00 0.00 173.24 170.94 3ciq n ASN 21 N -0.49 -1.72 -4.23 5.45 2.85 0.39 -4.99 115.26 112.53 3ciq n ASN 21 Ca 0.07 -2.45 -0.25 0.00 -0.11 0.00 0.00 54.58 51.84 3ciq n ASN 21 Cb 0.46 2.94 -0.14 0.00 1.24 0.00 0.00 39.78 44.27 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 -3.20 1.75 -0.19 1.20 0.40 -1.26 -0.63 117.98 116.05 3ciq s PHE 22 Ca 0.17 -0.36 -0.05 0.00 -0.60 0.00 0.00 56.93 56.09 3ciq s PHE 22 Cb -0.03 -1.06 -0.03 0.00 0.51 0.00 0.00 43.02 42.41 3ciq s PHE 22 CO 0.13 0.06 -0.00 -1.17 0.70 0.00 0.00 175.22 174.93 3ciq s LEU 23 N -1.02 3.29 -0.10 -0.37 2.96 -0.15 -0.15 118.68 123.14 3ciq s LEU 23 Ca 0.07 -0.17 -0.04 0.00 -0.22 0.00 0.00 54.13 53.78 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 0.05 0.20 -1.32 0.00 0.00 176.35 175.38 3ciq s ASN 24 N 0.83 5.60 -0.23 3.68 0.01 0.11 -2.33 114.94 122.61 3ciq s ASN 24 Ca 0.00 0.24 0.00 0.00 -0.71 0.00 0.00 52.86 52.40 3ciq s ASN 24 Cb -0.14 -1.67 0.06 0.00 0.41 0.00 0.00 41.25 39.91 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 1.44 3.25 -0.11 0.00 5.04 0.19 -0.54 117.35 126.62 3ciq s TYR 26 Ca -0.05 0.32 0.02 0.00 -2.44 0.00 0.00 57.07 54.91 3ciq s TYR 26 Cb -0.19 -2.49 -0.01 0.00 0.35 0.00 0.00 41.96 39.62 3ciq s TYR 26 CO -0.06 -0.18 -0.17 0.08 -1.34 0.00 0.00 175.55 173.87 3ciq s VAL 27 N 1.89 2.67 0.05 3.14 1.01 -0.19 -0.60 120.40 128.36 3ciq s VAL 27 Ca 0.12 -0.81 0.03 0.00 0.00 0.00 0.00 61.98 61.32 3ciq s VAL 27 Cb -0.16 -2.08 -0.02 0.00 0.00 0.00 0.00 36.38 34.12 3ciq s VAL 27 CO 0.10 0.54 -0.09 -0.94 0.00 0.00 0.00 175.10 174.71 3ciq s SER 28 N 0.24 1.01 0.00 3.32 1.04 -0.54 -1.45 113.70 117.31 3ciq s SER 28 Ca -0.12 -0.55 0.00 0.00 0.48 0.00 0.00 55.95 55.77 3ciq s SER 28 Cb -0.16 0.02 0.00 0.00 0.10 0.00 0.00 66.02 65.98 3ciq s SER 28 CO 0.06 -0.17 0.00 0.61 0.98 0.00 0.00 173.24 174.72 3ciq n GLY 29 N 1.48 0.98 3.05 7.32 0.00 -0.58 0.29 105.19 117.72 3ciq n GLY 29 Ca -0.22 -0.29 -0.23 0.00 0.00 0.00 0.00 46.02 45.28 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 -1.10 1.26 -0.35 1.61 0.40 -1.26 -0.75 117.98 117.78 3ciq s PHE 30 Ca 0.00 -0.35 -0.08 0.00 -0.60 0.00 0.00 56.93 55.90 3ciq s PHE 30 Cb 0.00 -0.88 0.01 0.00 0.51 0.00 0.00 43.02 42.66 3ciq s PHE 30 CO 0.00 -0.14 0.26 0.72 0.70 0.00 0.00 175.22 176.76 3ciq n HIS 31 N 3.29 -3.61 -0.28 0.36 8.25 0.37 -4.83 115.22 118.78 3ciq n HIS 31 Ca -0.19 1.54 0.02 0.00 -0.26 0.00 0.00 57.72 58.84 3ciq n HIS 31 Cb 0.53 -3.86 0.16 0.00 1.12 0.00 0.00 29.99 27.94 3ciq n HIS 31 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 3ciq h PRO 32 N 2.64 0.72 -5.61 -0.41 0.13 -1.93 -3.47 132.00 124.08 3ciq h PRO 32 Ca -0.02 -0.04 -0.28 0.00 -0.87 0.00 0.00 66.00 64.79 3ciq h PRO 32 Cb 0.49 -0.16 0.00 0.00 0.13 0.00 0.00 31.00 31.46 3ciq h PRO 32 CO 0.14 0.48 -0.69 -1.13 -0.23 0.00 0.00 178.00 176.57 3ciq n SER 33 N -4.77 -2.99 -3.86 1.44 3.41 -1.26 -1.28 113.62 104.31 3ciq n SER 33 Ca 0.13 -0.42 -0.28 0.00 -0.26 0.00 0.00 58.87 58.03 3ciq n SER 33 Cb 0.27 -0.95 0.03 0.00 -0.26 0.00 0.00 64.21 63.30 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 -0.81 -3.95 -4.74 4.04 9.92 -1.26 -4.83 116.55 114.92 3ciq n ASP 34 Ca -0.15 -0.79 -0.42 0.00 -0.53 0.00 0.00 54.79 52.91 3ciq n ASP 34 Cb 0.41 -3.94 -0.01 0.00 -0.64 0.00 0.00 41.12 36.94 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 -4.60 1.68 -3.90 0.53 3.06 -0.41 -4.98 119.36 110.74 3ciq n ILE 35 Ca -0.04 -0.42 -0.35 0.00 -2.50 0.00 0.00 62.75 59.44 3ciq n ILE 35 Cb 0.56 -1.82 -0.14 0.00 0.54 0.00 0.00 39.64 38.79 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 -1.52 2.76 -0.12 9.51 2.02 -0.83 -5.00 118.70 125.52 3ciq s GLU 36 Ca 0.58 -1.04 0.02 0.00 0.02 0.00 0.00 54.97 54.54 3ciq s GLU 36 Cb -0.52 -3.12 -0.01 0.00 0.10 0.00 0.00 34.13 30.58 3ciq s GLU 36 CO 0.59 -0.48 -0.18 0.08 0.02 0.00 0.00 175.26 175.29 3ciq s VAL 37 N 1.34 2.60 0.07 2.63 1.01 -1.26 -0.28 120.40 126.50 3ciq s VAL 37 Ca -0.01 -0.82 0.07 0.00 0.00 0.00 0.00 61.98 61.22 3ciq s VAL 37 Cb -0.18 -2.06 -0.03 0.00 0.00 0.00 0.00 36.38 34.12 3ciq s VAL 37 CO -0.02 0.54 -0.18 -1.81 0.00 0.00 0.00 175.10 173.63 3ciq s ASP 38 N 0.40 2.17 -0.15 3.32 1.01 0.34 -5.00 116.67 118.77 3ciq s ASP 38 Ca -0.14 -0.57 -0.07 0.00 0.71 0.00 0.00 52.55 52.49 3ciq s ASP 38 Cb -0.17 -0.14 -0.04 0.00 1.01 0.00 0.00 42.92 43.59 3ciq s ASP 38 CO 0.06 0.06 0.07 -0.76 0.21 0.00 0.00 175.17 174.82 3ciq s LEU 39 N -1.49 3.94 -0.09 1.23 1.43 -1.26 -0.11 118.68 122.33 3ciq s LEU 39 Ca 0.04 0.20 0.01 0.00 -1.03 0.00 0.00 54.13 53.35 3ciq s LEU 39 Cb -0.09 -1.97 -0.02 0.00 0.03 0.00 0.00 46.19 44.13 3ciq s LEU 39 CO 0.03 0.27 -0.11 -0.76 0.23 0.00 0.00 176.35 176.00 3ciq s LEU 40 N -0.19 2.87 -0.32 1.79 1.43 0.50 -1.38 118.68 123.38 3ciq s LEU 40 Ca 0.08 -0.20 -0.03 0.00 -1.03 0.00 0.00 54.13 52.95 3ciq s LEU 40 Cb -0.12 -1.63 0.05 0.00 0.03 0.00 0.00 46.19 44.53 3ciq s LEU 40 CO 0.01 0.27 0.06 -0.75 0.23 0.00 0.00 176.35 176.16 3ciq s LYS 41 N -0.25 2.43 -1.47 1.70 2.20 0.16 -2.00 119.74 122.51 3ciq s LYS 41 Ca 0.02 -1.31 -0.08 0.00 -0.36 0.00 0.00 55.97 54.24 3ciq s LYS 41 Cb -0.13 -3.31 0.03 0.00 -1.51 0.00 0.00 37.83 32.91 3ciq s LYS 41 CO 0.03 -0.69 0.81 0.09 -0.36 0.00 0.00 175.35 175.22 3ciq n ASN 42 N 4.67 -5.71 0.00 1.43 3.02 0.39 -1.75 115.26 117.31 3ciq n ASN 42 Ca -0.12 -0.44 0.00 0.00 -0.03 0.00 0.00 54.58 53.99 3ciq n ASN 42 Cb 0.43 -4.58 0.00 0.00 -0.61 0.00 0.00 39.78 35.03 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 -1.64 2.67 3.78 7.41 0.00 -1.26 -5.02 105.19 111.13 3ciq n GLY 43 Ca -0.04 -0.03 -0.37 0.00 0.00 0.00 0.00 46.02 45.58 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 4.29 -0.06 1.61 0.41 -0.72 -4.92 118.70 119.31 3ciq s GLU 44 Ca 0.00 1.55 -0.30 0.00 -0.41 0.00 0.00 54.97 55.81 3ciq s GLU 44 Cb 0.00 -2.68 -0.02 0.00 -1.78 0.00 0.00 34.13 29.64 3ciq s GLU 44 CO 0.00 -0.04 1.04 0.50 -0.49 0.00 0.00 175.26 176.27 3ciq s ARG 45 N -2.26 4.45 0.10 1.61 3.52 -1.26 0.37 118.95 125.48 3ciq s ARG 45 Ca 0.55 1.47 -0.30 0.00 -0.13 0.00 0.00 55.73 57.31 3ciq s ARG 45 Cb -0.24 -3.51 -0.06 0.00 -1.56 0.00 0.00 34.95 29.59 3ciq s ARG 45 CO 0.30 -0.26 1.07 0.42 -0.81 0.00 0.00 175.30 176.02 3ciq s ILE 46 N 1.69 4.24 -0.01 4.11 1.01 -0.48 -4.89 121.20 126.87 3ciq s ILE 46 Ca 0.51 1.76 -0.10 0.00 0.00 0.00 0.00 60.65 62.82 3ciq s ILE 46 Cb -0.21 -4.12 -0.06 0.00 0.01 0.00 0.00 42.46 38.08 3ciq s ILE 46 CO 0.22 0.22 0.65 -0.33 0.00 0.00 0.00 174.94 175.70 3ciq h GLU 47 N 5.97 -0.35 -3.35 2.79 4.39 -1.95 -3.39 114.58 118.68 3ciq h GLU 47 Ca -0.43 0.02 -0.76 0.00 0.34 0.00 0.00 59.36 58.53 3ciq h GLU 47 Cb 1.21 0.08 -0.17 0.00 -0.10 0.00 0.00 28.75 29.78 3ciq h GLU 47 CO 0.75 -0.23 1.91 1.63 -1.16 0.00 0.00 179.01 181.91 3ciq n LYS 48 N -3.72 3.80 -3.48 2.33 5.02 -1.26 -4.97 118.16 115.89 3ciq n LYS 48 Ca -0.05 -3.65 -0.33 0.00 -2.02 0.00 0.00 58.31 52.27 3ciq n LYS 48 Cb 0.14 -2.85 -0.05 0.00 -0.02 0.00 0.00 35.03 32.25 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 -0.14 4.98 0.26 -0.18 -7.23 -1.26 -4.74 120.40 112.10 3ciq s VAL 49 Ca 0.39 0.50 0.10 0.00 -1.81 0.00 0.00 61.98 61.16 3ciq s VAL 49 Cb 0.10 -3.65 -0.05 0.00 0.56 0.00 0.00 36.38 33.33 3ciq s VAL 49 CO 0.01 0.11 -0.16 -1.61 -0.31 0.00 0.00 175.10 173.14 3ciq s GLU 50 N -2.36 1.55 0.02 4.82 2.02 0.47 -4.98 118.70 120.24 3ciq s GLU 50 Ca 0.41 -1.72 -0.03 0.00 0.02 0.00 0.00 54.97 53.65 3ciq s GLU 50 Cb -0.13 -1.48 -0.01 0.00 0.10 0.00 0.00 34.13 32.61 3ciq s GLU 50 CO 0.20 0.24 0.03 -3.38 0.02 0.00 0.00 175.26 172.37 3ciq s HIS 51 N -2.73 0.21 1.03 1.61 -3.43 -1.26 -0.15 115.29 110.57 3ciq s HIS 51 Ca 0.27 -0.45 -0.14 0.00 -0.80 0.00 0.00 55.06 53.94 3ciq s HIS 51 Cb -0.02 -0.16 0.21 0.00 -1.43 0.00 0.00 32.58 31.18 3ciq s HIS 51 CO 0.12 -0.24 1.12 -1.54 -2.00 0.00 0.00 174.74 172.20 3ciq s SER 52 N -1.58 2.39 0.83 7.38 1.04 0.49 -5.00 113.70 119.25 3ciq s SER 52 Ca -0.13 0.91 -0.12 0.00 0.48 0.00 0.00 55.95 57.08 3ciq s SER 52 Cb -0.08 -1.40 0.10 0.00 0.10 0.00 0.00 66.02 64.74 3ciq s SER 52 CO -0.01 -3.25 1.16 -1.81 0.98 0.00 0.00 173.24 170.32 3ciq s ASP 53 N -3.82 3.59 -0.14 7.02 1.01 -1.26 -4.70 116.67 118.37 3ciq s ASP 53 Ca 0.67 2.21 -0.22 0.00 0.71 0.00 0.00 52.55 55.92 3ciq s ASP 53 Cb -0.14 -2.57 -0.03 0.00 1.01 0.00 0.00 42.92 41.19 3ciq s ASP 53 CO 0.56 -2.66 0.66 -0.22 0.21 0.00 0.00 175.17 173.72 3ciq s LEU 54 N -5.98 4.22 -0.07 1.23 2.96 -1.26 -4.60 118.68 115.17 3ciq s LEU 54 Ca 0.69 1.00 -0.08 0.00 -0.22 0.00 0.00 54.13 55.52 3ciq s LEU 54 Cb -0.24 -2.98 -0.04 0.00 0.50 0.00 0.00 46.19 43.42 3ciq s LEU 54 CO 0.53 -0.20 0.21 -0.44 -1.32 0.00 0.00 176.35 175.13 3ciq s SER 55 N 0.99 6.48 0.09 3.68 0.01 -0.22 -4.99 113.70 119.75 3ciq s SER 55 Ca 0.33 0.57 -0.10 0.00 1.31 0.00 0.00 55.95 58.05 3ciq s SER 55 Cb -0.16 -2.10 0.01 0.00 0.21 0.00 0.00 66.02 63.97 3ciq s SER 55 CO 0.13 0.37 0.24 0.72 0.41 0.00 0.00 173.24 175.11 3ciq s PHE 56 N -1.09 0.06 0.49 2.43 -0.12 -1.26 -1.05 117.98 117.45 3ciq s PHE 56 Ca 0.19 -0.46 0.02 0.00 -0.05 0.00 0.00 56.93 56.64 3ciq s PHE 56 Cb -0.13 0.02 -0.02 0.00 -0.63 0.00 0.00 43.02 42.25 3ciq s PHE 56 CO 0.08 -0.57 0.03 -1.54 -0.05 0.00 0.00 175.22 173.17 3ciq s SER 57 N -2.80 4.13 0.34 1.98 1.04 -0.78 -5.00 113.70 112.60 3ciq s SER 57 Ca 0.04 -1.57 0.13 0.00 0.48 0.00 0.00 55.95 55.03 3ciq s SER 57 Cb 0.04 0.34 1.06 0.00 0.10 0.00 0.00 66.02 67.56 3ciq s SER 57 CO -0.11 -0.80 1.65 0.11 0.98 0.00 0.00 173.24 175.08 3ciq h LYS 58 N 1.38 0.26 -0.11 4.02 1.57 -2.03 0.36 116.57 122.02 3ciq h LYS 58 Ca -0.44 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.33 3ciq h LYS 58 Cb 1.30 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 33.55 3ciq h LYS 58 CO 0.74 0.17 0.00 -0.40 -0.57 0.00 0.00 179.45 179.39 3ciq n ASP 59 N -5.11 0.85 -1.91 0.86 5.68 -1.26 -4.90 116.55 110.76 3ciq n ASP 59 Ca 0.31 -1.71 -0.17 0.00 -0.50 0.00 0.00 54.79 52.72 3ciq n ASP 59 Cb 0.97 -0.07 -0.01 0.00 -1.14 0.00 0.00 41.12 40.87 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 -0.16 -0.78 -2.36 2.11 7.02 0.13 -3.84 117.44 119.56 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 0.18 -3.40 -0.02 0.00 -2.42 0.00 0.00 31.31 25.64 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 6.43 0.06 -0.99 1.04 -1.26 -0.48 113.70 116.25 3ciq s SER 61 Ca 0.00 2.23 -0.04 0.00 0.48 0.00 0.00 55.95 58.62 3ciq s SER 61 Cb 0.00 -2.60 -0.02 0.00 0.10 0.00 0.00 66.02 63.50 3ciq s SER 61 CO 0.00 -0.73 0.06 0.72 0.98 0.00 0.00 173.24 174.27 3ciq s PHE 62 N -1.56 0.34 0.08 5.02 -0.71 0.07 -1.87 117.98 119.35 3ciq s PHE 62 Ca 0.60 -0.80 -0.04 0.00 -1.04 0.00 0.00 56.93 55.66 3ciq s PHE 62 Cb -0.27 -0.24 -0.03 0.00 -1.21 0.00 0.00 43.02 41.27 3ciq s PHE 62 CO 0.33 -0.42 0.06 1.52 -1.34 0.00 0.00 175.22 175.38 3ciq s TYR 63 N -3.54 0.46 -0.28 3.49 -0.85 -0.21 -1.52 117.35 114.89 3ciq s TYR 63 Ca 0.03 -0.94 -0.25 0.00 -0.52 0.00 0.00 57.07 55.39 3ciq s TYR 63 Cb 0.05 -0.29 0.13 0.00 0.38 0.00 0.00 41.96 42.22 3ciq s TYR 63 CO -0.09 -0.46 1.06 -1.17 -1.52 0.00 0.00 175.55 173.37 3ciq s LEU 64 N -2.92 -0.42 -0.13 -3.49 2.96 -0.53 -1.06 118.68 113.10 3ciq s LEU 64 Ca 0.09 0.80 0.03 0.00 -0.22 0.00 0.00 54.13 54.83 3ciq s LEU 64 Cb 0.07 1.82 0.01 0.00 0.50 0.00 0.00 46.19 48.59 3ciq s LEU 64 CO -0.08 -0.14 -0.22 -0.22 -1.32 0.00 0.00 176.35 174.36 3ciq s LEU 65 N 0.19 2.09 -0.09 -0.68 2.96 -1.26 -1.02 118.68 120.87 3ciq s LEU 65 Ca 0.03 -0.59 -0.01 0.00 -0.22 0.00 0.00 54.13 53.35 3ciq s LEU 65 Cb -0.05 -1.43 -0.03 0.00 0.50 0.00 0.00 46.19 45.19 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 3.02 0.04 5.38 1.51 0.30 -0.37 117.35 127.93 3ciq s TYR 66 Ca -0.10 0.03 -0.15 0.00 -1.01 0.00 0.00 57.07 55.83 3ciq s TYR 66 Cb -0.16 -1.77 0.03 0.00 -0.11 0.00 0.00 41.96 39.94 3ciq s TYR 66 CO 0.01 0.32 0.35 1.52 -1.11 0.00 0.00 175.55 176.63 3ciq s TYR 67 N -0.65 -0.17 -0.05 2.71 1.13 0.79 0.61 117.35 121.72 3ciq s TYR 67 Ca 0.10 0.07 -0.15 0.00 -1.41 0.00 0.00 57.07 55.68 3ciq s TYR 67 Cb -0.12 0.15 0.03 0.00 -1.10 0.00 0.00 41.96 40.92 3ciq s TYR 67 CO 0.02 -0.53 0.35 -0.08 -2.51 0.00 0.00 175.55 172.80 3ciq s THR 68 N -2.52 0.04 -0.25 -3.49 -1.32 -0.98 -0.39 115.64 106.72 3ciq s THR 68 Ca -0.05 -0.31 -0.27 0.00 -1.21 0.00 0.00 61.69 59.85 3ciq s THR 68 Cb -0.01 -0.61 0.01 0.00 -1.51 0.00 0.00 72.50 70.37 3ciq s THR 68 CO -0.03 -0.17 0.96 -0.70 -2.21 0.00 0.00 174.62 172.47 3ciq s GLU 69 N -0.87 4.19 0.08 7.08 2.12 -1.26 -0.98 118.70 129.05 3ciq s GLU 69 Ca -0.09 1.13 0.01 0.00 0.36 0.00 0.00 54.97 56.37 3ciq s GLU 69 Cb -0.04 -3.66 -0.04 0.00 0.26 0.00 0.00 34.13 30.65 3ciq s GLU 69 CO 0.04 -0.63 -0.05 -0.59 -0.54 0.00 0.00 175.26 173.48 3ciq s PHE 70 N 3.13 0.75 -0.27 5.30 -0.71 0.19 -4.98 117.98 121.39 3ciq s PHE 70 Ca 0.40 -0.94 0.02 0.00 -1.04 0.00 0.00 56.93 55.38 3ciq s PHE 70 Cb -0.15 -0.46 0.06 0.00 -1.21 0.00 0.00 43.02 41.26 3ciq s PHE 70 CO 0.08 -0.22 -0.09 -0.08 -1.34 0.00 0.00 175.22 173.57 3ciq s THR 71 N -3.57 2.28 0.45 -4.49 -1.32 -1.26 -0.46 115.64 107.27 3ciq s THR 71 Ca 0.09 -1.64 -0.24 0.00 -1.21 0.00 0.00 61.69 58.69 3ciq s THR 71 Cb 0.05 -2.36 -0.07 0.00 -1.51 0.00 0.00 72.50 68.61 3ciq s THR 71 CO -0.06 -0.07 1.24 -2.16 -2.21 0.00 0.00 174.62 171.36 3ciq s PRO 72 N 1.11 3.73 0.31 7.08 0.04 -1.26 -4.83 135.00 141.18 3ciq s PRO 72 Ca -0.08 1.97 0.04 0.00 0.04 0.00 0.00 61.00 62.97 3ciq s PRO 72 Cb -0.20 -2.50 -0.02 0.00 0.04 0.00 0.00 34.50 31.82 3ciq s PRO 72 CO -0.05 -0.63 0.15 0.25 0.04 0.00 0.00 177.00 176.77 3ciq n THR 73 N -0.36 0.00 0.46 1.26 -2.24 -1.26 -0.95 114.28 111.18 3ciq n THR 73 Ca 0.07 -1.93 -0.18 0.00 -2.27 0.00 0.00 64.05 59.74 3ciq n THR 73 Cb 0.46 0.79 -0.09 0.00 -2.10 0.00 0.00 70.33 69.39 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 -1.12 -1.06 -0.78 5.08 -1.98 -3.33 114.58 111.38 3ciq h GLU 74 Ca -0.23 0.08 -0.56 0.00 -1.00 0.00 0.00 59.36 57.65 3ciq h GLU 74 Cb 0.97 0.26 -0.27 0.00 0.50 0.00 0.00 28.75 30.21 3ciq h GLU 74 CO 0.36 -0.75 0.72 1.63 -1.00 0.00 0.00 179.01 179.97 3ciq n LYS 75 N -5.42 2.37 -4.50 2.33 5.02 -1.26 -4.87 118.16 111.84 3ciq n LYS 75 Ca -0.14 -2.86 -0.33 0.00 -2.02 0.00 0.00 58.31 52.95 3ciq n LYS 75 Cb 0.46 -2.12 -0.15 0.00 -0.02 0.00 0.00 35.03 33.20 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 -1.30 3.77 -0.17 4.39 1.01 -1.25 -5.05 116.67 118.07 3ciq s ASP 76 Ca 0.56 -0.44 -0.07 0.00 0.71 0.00 0.00 52.55 53.31 3ciq s ASP 76 Cb 0.45 -1.59 -0.04 0.00 1.01 0.00 0.00 42.92 42.75 3ciq s ASP 76 CO 0.03 0.09 0.06 -1.61 0.21 0.00 0.00 175.17 173.95 3ciq s GLU 77 N 0.81 3.84 0.06 8.23 0.41 -1.26 -4.83 118.70 125.97 3ciq s GLU 77 Ca -0.05 -0.33 0.10 0.00 -0.41 0.00 0.00 54.97 54.28 3ciq s GLU 77 Cb -0.15 -3.17 -0.03 0.00 -1.78 0.00 0.00 34.13 28.99 3ciq s GLU 77 CO 0.00 0.36 -0.26 0.71 -0.49 0.00 0.00 175.26 175.58 3ciq s TYR 78 N 0.11 2.31 0.15 1.61 1.51 -1.26 -0.46 117.35 121.32 3ciq s TYR 78 Ca 0.05 -0.41 -0.14 0.00 -1.01 0.00 0.00 57.07 55.57 3ciq s TYR 78 Cb -0.12 -1.35 0.02 0.00 -0.11 0.00 0.00 41.96 40.39 3ciq s TYR 78 CO 0.01 0.17 0.38 0.00 -1.11 0.00 0.00 175.55 175.00 3ciq s ALA 79 N -0.87 -0.61 -0.15 3.71 0.00 -0.85 -0.35 121.76 122.66 3ciq s ALA 79 Ca 0.12 -0.39 0.00 0.00 0.00 0.00 0.00 51.96 51.69 3ciq s ALA 79 Cb -0.10 0.76 -0.01 0.00 0.00 0.00 0.00 23.12 23.77 3ciq s ALA 79 CO 0.03 -0.68 -0.14 0.00 0.00 0.00 0.00 175.76 174.97 3ciq s ARG 81 N 0.64 3.30 -0.09 0.00 3.52 0.85 -0.89 118.95 126.28 3ciq s ARG 81 Ca -0.08 -0.63 0.03 0.00 -0.13 0.00 0.00 55.73 54.92 3ciq s ARG 81 Cb -0.16 -2.67 0.01 0.00 -1.56 0.00 0.00 34.95 30.58 3ciq s ARG 81 CO 0.03 0.31 -0.16 0.08 -0.81 0.00 0.00 175.30 174.74 3ciq s VAL 82 N 0.12 1.46 -0.17 7.11 1.01 -0.30 -0.50 120.40 129.14 3ciq s VAL 82 Ca -0.05 -0.66 -0.04 0.00 0.00 0.00 0.00 61.98 61.24 3ciq s VAL 82 Cb -0.14 -1.31 -0.02 0.00 0.00 0.00 0.00 36.38 34.90 3ciq s VAL 82 CO 0.04 0.43 -0.03 0.20 0.00 0.00 0.00 175.10 175.74 3ciq s ASN 83 N 0.68 4.73 -0.03 3.32 0.01 0.61 -1.96 114.94 122.31 3ciq s ASN 83 Ca -0.13 -0.18 -0.18 0.00 -0.71 0.00 0.00 52.86 51.66 3ciq s ASN 83 Cb -0.16 -1.78 0.03 0.00 0.41 0.00 0.00 41.25 39.75 3ciq s ASN 83 CO 0.03 0.12 0.38 -2.28 -1.51 0.00 0.00 177.10 173.85 3ciq s HIS 84 N 0.63 -0.27 0.56 2.20 2.46 -1.26 -1.96 115.29 117.64 3ciq s HIS 84 Ca -0.02 0.45 0.24 0.00 0.47 0.00 0.00 55.06 56.20 3ciq s HIS 84 Cb -0.14 0.15 1.53 0.00 -0.13 0.00 0.00 32.58 33.99 3ciq s HIS 84 CO 0.02 -0.42 2.14 0.28 -2.47 0.00 0.00 174.74 174.29 3ciq h VAL 85 N 3.74 0.70 0.00 0.89 2.07 -1.92 -0.57 116.25 121.15 3ciq h VAL 85 Ca -0.29 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.23 3ciq h VAL 85 Cb 1.17 0.91 0.00 0.00 -1.52 0.00 0.00 31.29 31.85 3ciq h VAL 85 CO 0.39 0.00 0.00 1.07 0.02 0.00 0.00 177.57 179.05 3ciq n THR 86 N -4.14 0.49 0.02 2.57 5.66 -1.26 -4.35 114.28 113.27 3ciq n THR 86 Ca 0.00 -0.13 -0.21 0.00 -3.05 0.00 0.00 64.05 60.66 3ciq n THR 86 Cb 0.24 -0.65 -0.14 0.00 -1.55 0.00 0.00 70.33 68.23 3ciq n THR 86 CO 0.00 0.00 0.00 -0.07 -3.05 0.00 0.00 175.07 171.95 3ciq h LEU 87 N 0.00 0.41 0.00 1.09 3.38 -1.51 -3.48 115.31 115.20 3ciq h LEU 87 Ca 0.00 -0.87 0.00 0.00 0.09 0.00 0.00 57.88 57.10 3ciq h LEU 87 Cb 0.61 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 41.23 3ciq h LEU 87 CO 0.00 1.58 0.00 -1.54 0.09 0.00 0.00 178.44 178.57 3ciq n SER 88 N -3.95 0.00 -3.73 -0.43 3.41 -1.26 -4.85 113.62 102.81 3ciq n SER 88 Ca -0.23 0.00 -0.13 0.00 -0.26 0.00 0.00 58.87 58.25 3ciq n SER 88 Cb 0.89 -0.15 -0.14 0.00 -0.26 0.00 0.00 64.21 64.56 3ciq n SER 88 CO 0.00 0.00 0.00 -1.10 -0.16 0.00 0.00 175.04 173.78 3ciq s GLN 89 N 0.00 0.15 -0.26 4.33 -0.21 -1.26 -5.12 119.66 117.29 3ciq s GLN 89 Ca 0.00 0.48 -0.36 0.00 0.02 0.00 0.00 55.36 55.50 3ciq s GLN 89 Cb 0.00 -0.15 -0.12 0.00 1.00 0.00 0.00 33.01 33.74 3ciq s GLN 89 CO 0.00 -0.17 2.00 -0.35 -2.12 0.00 0.00 175.29 174.65 3ciq n PRO 90 N 4.31 1.41 -2.46 2.91 -0.04 -1.26 -4.89 135.00 134.97 3ciq n PRO 90 Ca -0.24 0.46 -0.43 0.00 -0.04 0.00 0.00 63.50 63.25 3ciq n PRO 90 Cb 0.52 -2.44 -0.02 0.00 -0.04 0.00 0.00 33.50 31.51 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 5.01 4.30 -0.19 0.54 2.20 -0.83 -4.85 119.74 125.92 3ciq s LYS 91 Ca 1.02 1.64 -0.01 0.00 -0.36 0.00 0.00 55.97 58.26 3ciq s LYS 91 Cb -0.85 -3.65 0.00 0.00 -1.51 0.00 0.00 37.83 31.82 3ciq s LYS 91 CO 0.54 -0.56 -0.12 0.42 -0.36 0.00 0.00 175.35 175.27 3ciq s ILE 92 N 2.79 2.82 -0.19 5.43 1.01 -1.26 -1.15 121.20 130.66 3ciq s ILE 92 Ca 0.54 -0.69 -0.02 0.00 0.00 0.00 0.00 60.65 60.48 3ciq s ILE 92 Cb -0.23 -2.24 -0.01 0.00 0.01 0.00 0.00 42.46 40.00 3ciq s ILE 92 CO 0.18 0.48 -0.08 -0.69 0.00 0.00 0.00 174.94 174.83 3ciq s VAL 93 N 1.20 3.13 0.20 2.92 1.01 -0.07 -4.96 120.40 123.82 3ciq s VAL 93 Ca 0.02 -0.59 -0.18 0.00 0.00 0.00 0.00 61.98 61.23 3ciq s VAL 93 Cb -0.14 -2.39 -0.08 0.00 0.00 0.00 0.00 36.38 33.77 3ciq s VAL 93 CO -0.05 0.46 0.68 -0.54 0.00 0.00 0.00 175.10 175.65 3ciq s LYS 94 N 1.19 4.17 -0.11 2.72 1.02 -1.26 -0.30 119.74 127.16 3ciq s LYS 94 Ca 0.02 0.76 -0.30 0.00 0.02 0.00 0.00 55.97 56.47 3ciq s LYS 94 Cb -0.14 -2.89 -0.02 0.00 -0.52 0.00 0.00 37.83 34.26 3ciq s LYS 94 CO -0.03 0.41 1.16 -0.46 -0.92 0.00 0.00 175.35 175.51 3ciq s TRP 95 N -1.51 3.19 -0.17 3.18 -0.00 0.53 -4.91 118.94 119.25 3ciq s TRP 95 Ca 0.42 1.27 0.22 0.00 -0.00 0.00 0.00 56.10 58.00 3ciq s TRP 95 Cb -0.16 -3.38 0.48 0.00 -0.00 0.00 0.00 33.47 30.41 3ciq s TRP 95 CO 0.20 -1.09 1.64 0.38 -0.00 0.00 0.00 176.95 178.09 3ciq h ASP 96 N 7.56 0.00 -0.02 5.86 2.03 -1.88 -3.44 116.42 126.52 3ciq h ASP 96 Ca -0.30 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.00 3ciq h ASP 96 Cb 1.13 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.63 3ciq h ASP 96 CO 0.91 0.22 0.00 0.54 -1.03 0.00 0.00 179.24 179.87