#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i6g s ILE 1 N 0.00 4.92 -0.10 1.12 -1.09 -1.26 -5.09 121.20 119.70 3i6g s ILE 1 Ca 0.00 0.01 0.00 0.00 -2.23 0.00 0.00 60.65 58.43 3i6g s ILE 1 Cb 0.00 -3.20 0.02 0.00 -1.58 0.00 0.00 42.46 37.70 3i6g s ILE 1 CO 0.00 0.49 -0.09 -1.10 -1.23 0.00 0.00 174.94 173.01 3i6g s GLN 2 N 0.07 1.60 -0.06 2.79 -0.21 -1.26 -4.23 119.66 118.36 3i6g s GLN 2 Ca 0.06 -0.31 0.03 0.00 0.02 0.00 0.00 55.36 55.16 3i6g s GLN 2 Cb -0.12 -1.54 0.00 0.00 1.00 0.00 0.00 33.01 32.36 3i6g s GLN 2 CO 0.00 -0.17 -0.15 1.03 -2.12 0.00 0.00 175.29 173.88 3i6g s ARG 3 N 1.36 1.83 0.28 2.91 0.52 -0.11 -4.94 118.95 120.79 3i6g s ARG 3 Ca -0.01 -0.53 -0.24 0.00 -0.52 0.00 0.00 55.73 54.42 3i6g s ARG 3 Cb -0.14 -1.52 -0.09 0.00 0.52 0.00 0.00 34.95 33.72 3i6g s ARG 3 CO -0.04 0.14 0.87 -0.08 0.02 0.00 0.00 175.30 176.20 3i6g s THR 4 N 0.34 4.32 0.22 0.02 -1.32 -1.26 -2.01 115.64 115.94 3i6g s THR 4 Ca -0.10 1.68 -0.30 0.00 -1.21 0.00 0.00 61.69 61.76 3i6g s THR 4 Cb -0.14 -3.99 -0.09 0.00 -1.51 0.00 0.00 72.50 66.77 3i6g s THR 4 CO 0.03 0.21 1.35 -2.16 -2.21 0.00 0.00 174.62 171.84 3i6g s PRO 5 N -1.91 4.35 -0.10 7.08 0.04 -1.26 -4.32 135.00 138.88 3i6g s PRO 5 Ca 0.46 2.13 -0.22 0.00 0.04 0.00 0.00 61.00 63.41 3i6g s PRO 5 Cb -0.19 -3.17 -0.03 0.00 0.04 0.00 0.00 34.50 31.15 3i6g s PRO 5 CO 0.24 -0.30 0.66 0.15 0.04 0.00 0.00 177.00 177.79 3i6g s LYS 6 N -0.22 4.37 -0.10 4.56 3.01 0.54 -4.89 119.74 127.02 3i6g s LYS 6 Ca 0.57 0.78 0.02 0.00 -1.01 0.00 0.00 55.97 56.33 3i6g s LYS 6 Cb -0.38 -3.48 -0.01 0.00 -1.01 0.00 0.00 37.83 32.95 3i6g s LYS 6 CO 0.40 0.00 -0.17 0.42 0.51 0.00 0.00 175.35 176.51 3i6g s ILE 7 N 1.05 2.77 -0.04 2.17 1.01 -1.26 -1.27 121.20 125.63 3i6g s ILE 7 Ca 0.34 -0.78 0.00 0.00 0.00 0.00 0.00 60.65 60.21 3i6g s ILE 7 Cb -0.17 -2.11 0.03 0.00 0.01 0.00 0.00 42.46 40.21 3i6g s ILE 7 CO 0.15 0.55 -0.01 -1.10 0.00 0.00 0.00 174.94 174.53 3i6g s GLN 8 N 0.03 0.54 -0.12 2.79 -0.21 -0.39 -4.99 119.66 117.31 3i6g s GLN 8 Ca -0.06 0.03 0.01 0.00 0.02 0.00 0.00 55.36 55.36 3i6g s GLN 8 Cb -0.15 -0.72 -0.01 0.00 1.00 0.00 0.00 33.01 33.13 3i6g s GLN 8 CO 0.05 -0.16 -0.15 0.08 -2.12 0.00 0.00 175.29 172.98 3i6g s VAL 9 N 1.26 2.86 0.07 1.09 1.01 -1.26 -0.38 120.40 125.04 3i6g s VAL 9 Ca -0.06 -0.73 -0.28 0.00 0.00 0.00 0.00 61.98 60.91 3i6g s VAL 9 Cb -0.13 -2.19 0.09 0.00 0.00 0.00 0.00 36.38 34.15 3i6g s VAL 9 CO -0.02 0.53 1.06 -0.72 0.00 0.00 0.00 175.10 175.95 3i6g s TYR 10 N 0.35 -0.13 0.22 5.22 1.13 -0.61 -4.58 117.35 118.95 3i6g s TYR 10 Ca -0.12 -0.09 0.02 0.00 -1.41 0.00 0.00 57.07 55.47 3i6g s TYR 10 Cb -0.16 0.59 -0.04 0.00 -1.10 0.00 0.00 41.96 41.26 3i6g s TYR 10 CO 0.06 -0.60 0.38 -1.54 -2.51 0.00 0.00 175.55 171.34 3i6g s SER 11 N -2.86 6.34 0.05 -0.18 1.04 -1.26 0.61 113.70 117.43 3i6g s SER 11 Ca 0.12 0.26 -0.22 0.00 0.48 0.00 0.00 55.95 56.59 3i6g s SER 11 Cb 0.01 -1.95 -0.14 0.00 0.10 0.00 0.00 66.02 64.04 3i6g s SER 11 CO -0.01 -0.07 1.46 -0.09 0.98 0.00 0.00 173.24 175.51 3i6g h ARG 12 N 1.62 0.20 -6.24 4.02 2.43 -1.30 -3.44 114.38 111.67 3i6g h ARG 12 Ca -0.49 -0.07 -0.57 0.00 -0.81 0.00 0.00 59.98 58.03 3i6g h ARG 12 Cb 1.21 -0.02 -0.11 0.00 -0.42 0.00 0.00 29.97 30.63 3i6g h ARG 12 CO 0.65 0.47 -0.67 -1.01 -1.51 0.00 0.00 179.97 177.90 3i6g s HIS 13 N -4.90 2.65 0.07 2.20 3.76 -1.26 -5.03 115.29 112.78 3i6g s HIS 13 Ca -0.14 -0.23 -0.37 0.00 -0.15 0.00 0.00 55.06 54.17 3i6g s HIS 13 Cb 0.05 -1.19 -0.16 0.00 1.11 0.00 0.00 32.58 32.39 3i6g s HIS 13 CO 0.71 0.61 1.40 -2.30 -0.85 0.00 0.00 174.74 174.31 3i6g n PRO 14 N -0.72 1.28 -2.09 8.40 -0.02 -1.26 -4.85 135.00 135.73 3i6g n PRO 14 Ca -0.07 0.46 -0.40 0.00 -2.02 0.00 0.00 63.50 61.48 3i6g n PRO 14 Cb 0.58 -2.13 -0.01 0.00 -0.02 0.00 0.00 33.50 31.93 3i6g n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3i6g s ALA 15 N 0.77 3.35 -0.24 3.55 0.00 -1.26 -5.03 121.76 122.90 3i6g s ALA 15 Ca 0.85 1.23 -0.03 0.00 0.00 0.00 0.00 51.96 54.01 3i6g s ALA 15 Cb -0.92 -3.48 0.13 0.00 0.00 0.00 0.00 23.12 18.84 3i6g s ALA 15 CO 0.47 -0.73 0.34 -2.00 0.00 0.00 0.00 175.76 173.83 3i6g s GLU 16 N -2.07 0.31 0.09 0.00 2.12 -1.26 -5.13 118.70 112.76 3i6g s GLU 16 Ca 0.54 0.39 -0.36 0.00 0.36 0.00 0.00 54.97 55.89 3i6g s GLU 16 Cb -0.38 -0.66 -0.17 0.00 0.26 0.00 0.00 34.13 33.18 3i6g s GLU 16 CO 0.50 -0.69 1.29 0.09 -0.54 0.00 0.00 175.26 175.90 3i6g n ASN 17 N 5.35 1.43 0.00 -1.70 3.02 -1.25 -1.93 115.26 120.18 3i6g n ASN 17 Ca -0.04 1.13 0.00 0.00 -0.03 0.00 0.00 54.58 55.64 3i6g n ASN 17 Cb 0.50 -1.17 0.00 0.00 -0.61 0.00 0.00 39.78 38.50 3i6g n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3i6g n GLY 18 N 2.36 1.85 3.34 7.41 0.00 -0.74 -5.01 105.19 114.39 3i6g n GLY 18 Ca 0.18 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.87 3i6g n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i6g s LYS 19 N -0.96 3.34 0.65 1.61 1.02 -0.81 -4.97 119.74 119.62 3i6g s LYS 19 Ca 0.00 -0.69 -0.17 0.00 0.02 0.00 0.00 55.97 55.12 3i6g s LYS 19 Cb 0.00 -2.67 -0.04 0.00 -0.52 0.00 0.00 37.83 34.60 3i6g s LYS 19 CO 0.00 0.12 0.81 -1.13 -0.92 0.00 0.00 175.35 174.22 3i6g n SER 20 N 3.81 0.01 -0.39 2.83 3.41 -1.26 -4.23 113.62 117.80 3i6g n SER 20 Ca -0.18 0.72 0.00 0.00 -0.26 0.00 0.00 58.87 59.14 3i6g n SER 20 Cb 0.52 -1.32 0.00 0.00 -0.26 0.00 0.00 64.21 63.15 3i6g n SER 20 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 3i6g n ASN 21 N -0.71 0.00 -3.98 4.04 2.85 0.14 -4.96 115.26 112.64 3i6g n ASN 21 Ca 0.13 -0.39 -0.22 0.00 -0.11 0.00 0.00 54.58 53.99 3i6g n ASN 21 Cb 0.48 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.34 3i6g n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3i6g s PHE 22 N -5.05 1.07 -0.19 1.20 0.40 -1.26 -2.06 117.98 112.10 3i6g s PHE 22 Ca 0.00 -0.33 -0.16 0.00 -0.60 0.00 0.00 56.93 55.84 3i6g s PHE 22 Cb 0.00 -0.81 -0.04 0.00 0.51 0.00 0.00 43.02 42.68 3i6g s PHE 22 CO 0.00 -0.18 0.39 -1.17 0.70 0.00 0.00 175.22 174.96 3i6g s LEU 23 N 0.55 4.17 -0.01 -0.37 2.96 0.26 -0.70 118.68 125.56 3i6g s LEU 23 Ca -0.10 0.54 0.04 0.00 -0.22 0.00 0.00 54.13 54.39 3i6g s LEU 23 Cb -0.13 -2.52 -0.03 0.00 0.50 0.00 0.00 46.19 44.01 3i6g s LEU 23 CO 0.02 -0.05 -0.11 0.20 -1.32 0.00 0.00 176.35 175.09 3i6g s ASN 24 N 0.94 4.34 -0.20 3.68 0.01 0.20 -1.50 114.94 122.41 3i6g s ASN 24 Ca 0.19 -0.20 -0.00 0.00 -0.71 0.00 0.00 52.86 52.14 3i6g s ASN 24 Cb -0.15 -0.95 0.05 0.00 0.41 0.00 0.00 41.25 40.62 3i6g s ASN 24 CO 0.08 0.30 -0.05 0.00 -1.51 0.00 0.00 177.10 175.91 3i6g s TYR 26 N 1.53 3.05 -0.17 0.00 5.04 0.48 -1.18 117.35 126.12 3i6g s TYR 26 Ca -0.02 -0.54 -0.00 0.00 -2.44 0.00 0.00 57.07 54.06 3i6g s TYR 26 Cb -0.17 -2.20 -0.00 0.00 0.35 0.00 0.00 41.96 39.94 3i6g s TYR 26 CO -0.07 -0.39 -0.14 0.14 -1.34 0.00 0.00 175.55 173.75 3i6g s VAL 27 N 1.54 2.75 0.09 3.14 -7.23 -0.70 -1.26 120.40 118.73 3i6g s VAL 27 Ca 0.06 -0.73 -0.01 0.00 -1.81 0.00 0.00 61.98 59.49 3i6g s VAL 27 Cb -0.15 -2.18 -0.04 0.00 0.56 0.00 0.00 36.38 34.57 3i6g s VAL 27 CO 0.02 0.50 0.01 -0.94 -0.31 0.00 0.00 175.10 174.38 3i6g s SER 28 N 0.95 0.43 -1.05 4.85 1.04 -0.40 -1.06 113.70 118.46 3i6g s SER 28 Ca -0.03 -1.10 0.00 0.00 0.48 0.00 0.00 55.95 55.31 3i6g s SER 28 Cb -0.15 0.24 0.00 0.00 0.10 0.00 0.00 66.02 66.21 3i6g s SER 28 CO -0.02 -0.65 0.00 0.61 0.98 0.00 0.00 173.24 174.16 3i6g n GLY 29 N 0.01 1.05 3.96 7.32 0.00 -0.35 -0.34 105.19 116.85 3i6g n GLY 29 Ca -0.10 -0.56 -0.19 0.00 0.00 0.00 0.00 46.02 45.17 3i6g n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3i6g s PHE 30 N -2.39 3.03 -0.29 1.61 -0.71 -1.19 -4.37 117.98 113.68 3i6g s PHE 30 Ca 0.00 -0.26 -0.20 0.00 -1.04 0.00 0.00 56.93 55.43 3i6g s PHE 30 Cb 0.00 -2.00 0.17 0.00 -1.21 0.00 0.00 43.02 39.99 3i6g s PHE 30 CO 0.00 -0.02 1.20 -1.58 -1.34 0.00 0.00 175.22 173.49 3i6g s HIS 31 N -2.22 -0.26 0.82 3.49 2.46 -0.85 -1.12 115.29 117.61 3i6g s HIS 31 Ca 0.45 0.56 -0.14 0.00 0.47 0.00 0.00 55.06 56.40 3i6g s HIS 31 Cb -0.09 0.29 0.21 0.00 -0.13 0.00 0.00 32.58 32.87 3i6g s HIS 31 CO 0.30 -0.13 0.63 -0.35 -2.47 0.00 0.00 174.74 172.72 3i6g n PRO 32 N 2.66 -2.91 0.16 2.88 -0.04 -1.26 -0.94 135.00 135.56 3i6g n PRO 32 Ca -0.15 -1.02 0.07 0.00 -0.04 0.00 0.00 63.50 62.36 3i6g n PRO 32 Cb 0.57 -1.08 0.08 0.00 -0.04 0.00 0.00 33.50 33.02 3i6g n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3i6g h SER 33 N -2.45 0.00 -2.74 3.54 4.64 -1.99 -3.45 113.55 111.10 3i6g h SER 33 Ca -0.25 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.54 3i6g h SER 33 Cb 0.80 0.00 0.04 0.00 -0.31 0.00 0.00 62.40 62.93 3i6g h SER 33 CO 0.16 0.26 0.95 -0.62 -0.87 0.00 0.00 176.83 176.71 3i6g s ASP 34 N -6.23 6.53 -0.28 4.97 2.15 -1.26 -4.96 116.67 117.60 3i6g s ASP 34 Ca 0.04 2.66 -0.25 0.00 0.43 0.00 0.00 52.55 55.43 3i6g s ASP 34 Cb 0.07 -2.59 0.12 0.00 -0.30 0.00 0.00 42.92 40.22 3i6g s ASP 34 CO 0.72 -0.88 1.02 -0.51 -0.17 0.00 0.00 175.17 175.35 3i6g s ILE 35 N 1.55 0.00 -0.04 4.11 2.07 -1.26 -4.65 121.20 122.97 3i6g s ILE 35 Ca 0.73 0.00 0.03 0.00 -1.41 0.00 0.00 60.65 60.00 3i6g s ILE 35 Cb -0.44 -1.00 -0.03 0.00 0.13 0.00 0.00 42.46 41.12 3i6g s ILE 35 CO 0.32 0.00 -0.12 -1.83 -1.91 0.00 0.00 174.94 171.40 3i6g s GLU 36 N 0.21 2.53 -0.03 3.50 -1.05 -0.90 -5.00 118.70 117.96 3i6g s GLU 36 Ca 0.03 -0.68 0.01 0.00 -0.15 0.00 0.00 54.97 54.17 3i6g s GLU 36 Cb -0.05 -2.42 0.02 0.00 -0.44 0.00 0.00 34.13 31.24 3i6g s GLU 36 CO -0.06 0.63 -0.01 0.08 0.95 0.00 0.00 175.26 176.85 3i6g s VAL 37 N -0.79 0.24 0.03 1.83 1.01 -1.26 -1.67 120.40 119.79 3i6g s VAL 37 Ca 0.12 0.04 0.03 0.00 0.00 0.00 0.00 61.98 62.17 3i6g s VAL 37 Cb -0.11 -0.32 -0.02 0.00 0.00 0.00 0.00 36.38 35.94 3i6g s VAL 37 CO 0.02 0.15 -0.10 -1.81 0.00 0.00 0.00 175.10 173.36 3i6g s ASP 38 N 0.94 1.19 -0.17 3.32 1.01 -0.40 -4.99 116.67 117.57 3i6g s ASP 38 Ca -0.10 -0.43 -0.08 0.00 0.71 0.00 0.00 52.55 52.65 3i6g s ASP 38 Cb -0.13 -0.05 -0.05 0.00 1.01 0.00 0.00 42.92 43.70 3i6g s ASP 38 CO -0.01 -0.05 0.12 -0.76 0.21 0.00 0.00 175.17 174.68 3i6g s LEU 39 N -1.12 4.19 -0.15 1.23 1.02 -1.26 -0.57 118.68 122.02 3i6g s LEU 39 Ca -0.02 0.28 0.00 0.00 0.02 0.00 0.00 54.13 54.41 3i6g s LEU 39 Cb -0.08 -2.06 -0.00 0.00 0.02 0.00 0.00 46.19 44.07 3i6g s LEU 39 CO 0.01 0.26 -0.15 -0.76 0.02 0.00 0.00 176.35 175.73 3i6g s LEU 40 N -0.11 2.53 -0.38 1.79 1.43 0.15 -0.54 118.68 123.54 3i6g s LEU 40 Ca 0.10 -0.44 -0.09 0.00 -1.03 0.00 0.00 54.13 52.66 3i6g s LEU 40 Cb -0.11 -1.57 0.05 0.00 0.03 0.00 0.00 46.19 44.58 3i6g s LEU 40 CO 0.00 0.10 0.21 -0.75 0.23 0.00 0.00 176.35 176.14 3i6g s LYS 41 N 0.73 2.70 -1.23 1.70 2.20 0.37 -1.32 119.74 124.90 3i6g s LYS 41 Ca -0.06 -1.25 -0.06 0.00 -0.36 0.00 0.00 55.97 54.24 3i6g s LYS 41 Cb -0.15 -3.70 0.01 0.00 -1.51 0.00 0.00 37.83 32.48 3i6g s LYS 41 CO 0.01 -0.79 1.06 0.09 -0.36 0.00 0.00 175.35 175.36 3i6g n ASN 42 N 4.93 -4.92 0.00 1.43 3.02 -0.15 -2.49 115.26 117.08 3i6g n ASN 42 Ca -0.11 -0.53 0.00 0.00 -0.03 0.00 0.00 54.58 53.91 3i6g n ASN 42 Cb 0.45 -4.78 0.00 0.00 -0.61 0.00 0.00 39.78 34.84 3i6g n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3i6g n GLY 43 N -1.69 0.51 3.53 7.41 0.00 -1.26 -4.99 105.19 108.70 3i6g n GLY 43 Ca -0.07 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.61 3i6g n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3i6g s GLU 44 N -0.49 2.85 0.36 1.61 2.02 -1.04 -5.05 118.70 118.96 3i6g s GLU 44 Ca 0.00 -0.60 -0.28 0.00 0.02 0.00 0.00 54.97 54.12 3i6g s GLU 44 Cb 0.00 -2.58 -0.10 0.00 0.10 0.00 0.00 34.13 31.55 3i6g s GLU 44 CO 0.00 0.56 1.34 -0.98 0.02 0.00 0.00 175.26 176.20 3i6g s ARG 45 N -0.54 4.22 -0.10 1.61 1.70 -1.26 -0.48 118.95 124.10 3i6g s ARG 45 Ca 0.08 2.26 -0.19 0.00 -0.47 0.00 0.00 55.73 57.41 3i6g s ARG 45 Cb -0.12 -2.97 -0.04 0.00 -0.57 0.00 0.00 34.95 31.25 3i6g s ARG 45 CO 0.02 -0.32 0.53 0.42 -1.08 0.00 0.00 175.30 174.87 3i6g s ILE 46 N -1.17 5.13 -0.09 4.99 1.01 0.30 -4.83 121.20 126.55 3i6g s ILE 46 Ca 0.52 1.08 -0.24 0.00 0.00 0.00 0.00 60.65 62.01 3i6g s ILE 46 Cb -0.40 -3.87 -0.20 0.00 0.01 0.00 0.00 42.46 37.99 3i6g s ILE 46 CO 0.54 0.32 0.83 -0.33 0.00 0.00 0.00 174.94 176.30 3i6g h GLU 47 N 6.61 -0.05 -3.59 2.79 5.08 -1.94 -3.40 114.58 120.08 3i6g h GLU 47 Ca -0.42 0.00 -0.56 0.00 -1.00 0.00 0.00 59.36 57.38 3i6g h GLU 47 Cb 1.19 0.01 0.02 0.00 0.50 0.00 0.00 28.75 30.46 3i6g h GLU 47 CO 0.75 0.60 3.01 1.17 -1.00 0.00 0.00 179.01 183.54 3i6g n LYS 48 N -4.76 2.58 -4.57 2.33 3.00 -1.26 -4.87 118.16 110.62 3i6g n LYS 48 Ca -0.08 -1.93 -0.32 0.00 -0.00 0.00 0.00 58.31 55.99 3i6g n LYS 48 Cb 0.33 -2.77 -0.11 0.00 0.00 0.00 0.00 35.03 32.48 3i6g n LYS 48 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 3i6g s VAL 49 N 3.30 3.26 0.41 3.15 1.01 -1.26 -4.63 120.40 125.64 3i6g s VAL 49 Ca 0.53 -0.94 0.07 0.00 0.00 0.00 0.00 61.98 61.64 3i6g s VAL 49 Cb 0.14 -2.40 -0.05 0.00 0.00 0.00 0.00 36.38 34.07 3i6g s VAL 49 CO -0.02 0.38 0.19 -1.61 0.00 0.00 0.00 175.10 174.04 3i6g s GLU 50 N -1.39 2.25 0.04 2.72 2.02 -0.15 -4.96 118.70 119.24 3i6g s GLU 50 Ca 0.16 -1.81 -0.15 0.00 0.02 0.00 0.00 54.97 53.19 3i6g s GLU 50 Cb -0.11 -2.02 0.02 0.00 0.10 0.00 0.00 34.13 32.13 3i6g s GLU 50 CO 0.06 -0.11 0.33 -3.38 0.02 0.00 0.00 175.26 172.18 3i6g s HIS 51 N -2.58 -0.15 0.88 1.61 -3.43 -1.26 -1.16 115.29 109.19 3i6g s HIS 51 Ca 0.41 0.06 -0.12 0.00 -0.80 0.00 0.00 55.06 54.61 3i6g s HIS 51 Cb 0.03 0.13 0.12 0.00 -1.43 0.00 0.00 32.58 31.43 3i6g s HIS 51 CO 0.23 -0.52 1.14 -1.54 -2.00 0.00 0.00 174.74 172.05 3i6g s SER 52 N -2.00 3.81 0.09 7.38 1.04 0.08 -4.98 113.70 119.12 3i6g s SER 52 Ca -0.06 0.98 -0.30 0.00 0.48 0.00 0.00 55.95 57.05 3i6g s SER 52 Cb -0.01 -1.56 -0.05 0.00 0.10 0.00 0.00 66.02 64.50 3i6g s SER 52 CO -0.03 -2.37 0.99 -1.81 0.98 0.00 0.00 173.24 171.01 3i6g s ASP 53 N -4.10 7.42 0.12 7.02 1.01 -1.26 -4.76 116.67 122.12 3i6g s ASP 53 Ca 0.63 1.80 -0.35 0.00 0.71 0.00 0.00 52.55 55.34 3i6g s ASP 53 Cb -0.14 -2.58 -0.16 0.00 1.01 0.00 0.00 42.92 41.04 3i6g s ASP 53 CO 0.53 -0.16 1.29 -0.11 0.21 0.00 0.00 175.17 176.93 3i6g n LEU 54 N 3.10 1.69 -4.02 1.23 7.94 -1.26 -4.94 117.00 120.74 3i6g n LEU 54 Ca 0.04 1.13 -0.10 0.00 -1.11 0.00 0.00 56.01 55.96 3i6g n LEU 54 Cb 0.49 -1.21 -0.05 0.00 0.53 0.00 0.00 43.42 43.18 3i6g n LEU 54 CO 0.52 -1.09 0.16 -0.55 -1.11 0.00 0.00 177.39 175.31 3i6g s SER 55 N 0.32 0.11 0.09 1.96 0.15 -1.23 -5.04 113.70 110.06 3i6g s SER 55 Ca 0.80 -1.07 -0.02 0.00 0.70 0.00 0.00 55.95 56.36 3i6g s SER 55 Cb -0.90 0.60 -0.04 0.00 -1.71 0.00 0.00 66.02 63.97 3i6g s SER 55 CO 0.48 -1.17 0.03 0.72 1.20 0.00 0.00 173.24 174.50 3i6g s PHE 56 N -3.78 0.63 0.11 3.44 -0.12 -1.26 -0.96 117.98 116.04 3i6g s PHE 56 Ca 0.25 -1.10 0.00 0.00 -0.05 0.00 0.00 56.93 56.03 3i6g s PHE 56 Cb -0.00 -0.39 0.02 0.00 -0.63 0.00 0.00 43.02 42.02 3i6g s PHE 56 CO 0.11 -0.46 0.16 0.43 -0.05 0.00 0.00 175.22 175.41 3i6g n SER 57 N 0.01 0.22 0.13 1.98 7.64 -0.07 -4.92 113.62 118.60 3i6g n SER 57 Ca -0.10 -1.18 0.04 0.00 1.01 0.00 0.00 58.87 58.64 3i6g n SER 57 Cb 0.62 -0.10 0.47 0.00 -1.01 0.00 0.00 64.21 64.19 3i6g n SER 57 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 3i6g h LYS 58 N 0.00 0.24 -0.13 1.43 3.64 -2.02 -1.58 116.57 118.15 3i6g h LYS 58 Ca -0.05 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.30 3i6g h LYS 58 Cb 0.19 -0.05 0.00 0.00 -0.41 0.00 0.00 32.23 31.97 3i6g h LYS 58 CO 0.06 0.26 0.00 -0.40 -2.27 0.00 0.00 179.45 177.10 3i6g n ASP 59 N -4.40 1.19 0.00 4.20 5.75 -1.26 -4.89 116.55 117.14 3i6g n ASP 59 Ca -0.00 -1.66 0.00 0.00 -0.01 0.00 0.00 54.79 53.11 3i6g n ASP 59 Cb 0.17 -0.08 0.00 0.00 -1.03 0.00 0.00 41.12 40.17 3i6g n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3i6g n TRP 60 N 0.02 0.00 -2.42 2.11 7.02 -0.59 -5.02 117.44 118.55 3i6g n TRP 60 Ca 0.15 0.00 -0.39 0.00 -1.02 0.00 0.00 57.50 56.24 3i6g n TRP 60 Cb 0.25 0.00 -0.04 0.00 -2.42 0.00 0.00 31.31 29.10 3i6g n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3i6g s SER 61 N -3.23 6.94 0.54 -0.99 1.04 -1.26 -4.67 113.70 112.06 3i6g s SER 61 Ca 0.00 2.27 -0.08 0.00 0.48 0.00 0.00 55.95 58.61 3i6g s SER 61 Cb 0.00 -2.62 -0.04 0.00 0.10 0.00 0.00 66.02 63.46 3i6g s SER 61 CO 0.00 -0.38 0.89 -0.36 0.98 0.00 0.00 173.24 174.38 3i6g s PHE 62 N -1.33 3.58 0.00 5.02 0.08 -0.27 -0.90 117.98 124.17 3i6g s PHE 62 Ca 0.51 1.05 -0.05 0.00 0.12 0.00 0.00 56.93 58.55 3i6g s PHE 62 Cb -0.30 -2.50 -0.00 0.00 -0.57 0.00 0.00 43.02 39.65 3i6g s PHE 62 CO 0.38 -0.45 0.10 1.52 -0.10 0.00 0.00 175.22 176.67 3i6g s TYR 63 N -2.91 0.08 -0.01 0.36 -0.85 -0.14 -1.21 117.35 112.67 3i6g s TYR 63 Ca 0.51 -0.19 -0.05 0.00 -0.52 0.00 0.00 57.07 56.83 3i6g s TYR 63 Cb -0.11 -0.07 0.00 0.00 0.38 0.00 0.00 41.96 42.16 3i6g s TYR 63 CO 0.48 -0.24 0.10 -0.51 -1.52 0.00 0.00 175.55 173.85 3i6g s LEU 64 N -1.27 1.69 -0.23 -3.49 1.43 -0.22 -3.46 118.68 113.13 3i6g s LEU 64 Ca -0.14 -0.12 -0.02 0.00 -1.03 0.00 0.00 54.13 52.82 3i6g s LEU 64 Cb -0.08 0.47 0.01 0.00 0.03 0.00 0.00 46.19 46.62 3i6g s LEU 64 CO 0.01 -0.25 -0.07 -0.22 0.23 0.00 0.00 176.35 176.05 3i6g s LEU 65 N -0.92 2.90 -0.13 1.79 2.96 -1.26 -1.71 118.68 122.31 3i6g s LEU 65 Ca -0.10 -0.63 -0.07 0.00 -0.22 0.00 0.00 54.13 53.11 3i6g s LEU 65 Cb -0.06 -1.67 -0.04 0.00 0.50 0.00 0.00 46.19 44.92 3i6g s LEU 65 CO 0.01 -0.06 0.13 -0.31 -1.32 0.00 0.00 176.35 174.79 3i6g s TYR 66 N 1.39 3.54 -0.00 5.38 1.51 -0.32 -0.74 117.35 128.11 3i6g s TYR 66 Ca 0.03 0.47 -0.19 0.00 -1.01 0.00 0.00 57.07 56.37 3i6g s TYR 66 Cb -0.15 -1.97 0.04 0.00 -0.11 0.00 0.00 41.96 39.77 3i6g s TYR 66 CO -0.05 0.64 0.42 1.52 -1.11 0.00 0.00 175.55 176.96 3i6g s TYR 67 N -0.77 -0.30 -0.03 2.71 1.13 -0.31 -0.15 117.35 119.63 3i6g s TYR 67 Ca 0.14 0.42 -0.09 0.00 -1.41 0.00 0.00 57.07 56.12 3i6g s TYR 67 Cb -0.12 0.20 0.01 0.00 -1.10 0.00 0.00 41.96 40.95 3i6g s TYR 67 CO 0.03 -0.49 0.20 -0.08 -2.51 0.00 0.00 175.55 172.70 3i6g s THR 68 N -1.69 0.05 0.12 -3.49 -1.32 -0.56 -0.97 115.64 107.78 3i6g s THR 68 Ca -0.10 -0.45 -0.29 0.00 -1.21 0.00 0.00 61.69 59.64 3i6g s THR 68 Cb -0.03 -0.44 -0.06 0.00 -1.51 0.00 0.00 72.50 70.46 3i6g s THR 68 CO 0.03 -0.25 0.93 -0.70 -2.21 0.00 0.00 174.62 172.42 3i6g s GLU 69 N -0.95 4.69 0.20 7.08 2.12 -1.26 -0.57 118.70 130.01 3i6g s GLU 69 Ca -0.10 1.40 -0.20 0.00 0.36 0.00 0.00 54.97 56.43 3i6g s GLU 69 Cb -0.05 -3.36 0.04 0.00 0.26 0.00 0.00 34.13 31.02 3i6g s GLU 69 CO 0.02 0.28 0.59 -0.59 -0.54 0.00 0.00 175.26 175.02 3i6g s PHE 70 N -0.23 -0.26 -0.26 5.30 -0.71 -0.87 -4.92 117.98 116.03 3i6g s PHE 70 Ca 0.45 -0.07 0.02 0.00 -1.04 0.00 0.00 56.93 56.29 3i6g s PHE 70 Cb -0.23 0.51 0.05 0.00 -1.21 0.00 0.00 43.02 42.14 3i6g s PHE 70 CO 0.29 -0.96 -0.10 0.99 -1.34 0.00 0.00 175.22 174.10 3i6g s THR 71 N -3.85 2.33 -0.17 -4.49 2.01 -1.26 0.23 115.64 110.44 3i6g s THR 71 Ca 0.07 -1.51 -0.29 0.00 0.31 0.00 0.00 61.69 60.27 3i6g s THR 71 Cb -0.02 -2.33 -0.03 0.00 0.01 0.00 0.00 72.50 70.13 3i6g s THR 71 CO -0.04 0.01 1.60 -2.84 -0.69 0.00 0.00 174.62 172.66 3i6g s PRO 72 N 1.15 3.94 0.13 4.92 0.02 -1.26 -4.82 135.00 139.08 3i6g s PRO 72 Ca -0.07 1.81 0.06 0.00 0.02 0.00 0.00 61.00 62.82 3i6g s PRO 72 Cb -0.19 -4.00 -0.04 0.00 0.02 0.00 0.00 34.50 30.29 3i6g s PRO 72 CO -0.05 -1.12 0.00 0.95 -0.33 0.00 0.00 177.00 176.45 3i6g s THR 73 N 4.74 3.88 0.48 0.99 -4.23 -1.26 -1.80 115.64 118.45 3i6g s THR 73 Ca 0.70 -1.19 0.23 0.00 -1.18 0.00 0.00 61.69 60.25 3i6g s THR 73 Cb -0.27 -2.90 0.40 0.00 1.34 0.00 0.00 72.50 71.08 3i6g s THR 73 CO 0.28 0.01 1.92 -0.08 -0.54 0.00 0.00 174.62 176.20 3i6g h GLU 74 N 3.08 0.20 0.00 3.99 4.57 -1.97 -3.12 114.58 121.33 3i6g h GLU 74 Ca -0.48 -0.01 0.00 0.00 -1.18 0.00 0.00 59.36 57.69 3i6g h GLU 74 Cb 1.18 -0.04 0.00 0.00 -0.16 0.00 0.00 28.75 29.73 3i6g h GLU 74 CO 0.59 0.13 0.00 0.36 -1.18 0.00 0.00 179.01 178.91 3i6g n LYS 75 N -4.41 0.00 -1.72 1.92 0.00 -1.26 -4.91 118.16 107.78 3i6g n LYS 75 Ca 0.15 0.43 -0.67 0.00 -0.00 0.00 0.00 58.31 58.23 3i6g n LYS 75 Cb 0.70 -0.98 -0.10 0.00 -0.00 0.00 0.00 35.03 34.65 3i6g n LYS 75 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.40 177.15 3i6g n ASP 76 N -1.80 1.09 -4.92 -5.58 8.00 -1.18 -4.95 116.55 107.20 3i6g n ASP 76 Ca 0.00 1.19 -0.29 0.00 0.71 0.00 0.00 54.79 56.40 3i6g n ASP 76 Cb 0.00 -0.89 -0.04 0.00 -0.02 0.00 0.00 41.12 40.18 3i6g n ASP 76 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 3i6g s GLU 77 N 2.68 3.50 0.02 -1.24 2.02 -1.26 -4.68 118.70 119.74 3i6g s GLU 77 Ca 1.03 -0.38 0.02 0.00 0.02 0.00 0.00 54.97 55.66 3i6g s GLU 77 Cb -1.47 -2.92 -0.01 0.00 0.10 0.00 0.00 34.13 29.83 3i6g s GLU 77 CO 0.79 0.49 -0.06 0.71 0.02 0.00 0.00 175.26 177.21 3i6g s TYR 78 N -1.72 0.55 0.16 1.61 1.51 -1.26 -0.98 117.35 117.23 3i6g s TYR 78 Ca 0.37 -0.29 -0.14 0.00 -1.01 0.00 0.00 57.07 56.01 3i6g s TYR 78 Cb -0.12 -0.34 0.02 0.00 -0.11 0.00 0.00 41.96 41.41 3i6g s TYR 78 CO 0.28 -0.05 0.39 0.00 -1.11 0.00 0.00 175.55 175.06 3i6g s ALA 79 N -0.73 -0.61 -0.11 3.71 0.00 -0.43 -0.04 121.76 123.55 3i6g s ALA 79 Ca -0.04 -0.39 0.03 0.00 0.00 0.00 0.00 51.96 51.56 3i6g s ALA 79 Cb -0.06 0.77 0.00 0.00 0.00 0.00 0.00 23.12 23.83 3i6g s ALA 79 CO 0.00 -0.68 -0.23 0.00 0.00 0.00 0.00 175.76 174.85 3i6g s ARG 81 N 0.48 3.62 -0.07 0.00 3.52 0.26 0.02 118.95 126.79 3i6g s ARG 81 Ca -0.15 -0.54 0.03 0.00 -0.13 0.00 0.00 55.73 54.94 3i6g s ARG 81 Cb -0.17 -2.95 0.01 0.00 -1.56 0.00 0.00 34.95 30.28 3i6g s ARG 81 CO 0.06 0.15 -0.14 0.08 -0.81 0.00 0.00 175.30 174.63 3i6g s VAL 82 N 0.60 1.31 -0.07 7.11 1.01 0.85 -1.27 120.40 129.93 3i6g s VAL 82 Ca -0.02 -0.58 0.05 0.00 0.00 0.00 0.00 61.98 61.42 3i6g s VAL 82 Cb -0.14 -1.18 -0.01 0.00 0.00 0.00 0.00 36.38 35.06 3i6g s VAL 82 CO 0.02 0.39 -0.23 0.21 0.00 0.00 0.00 175.10 175.49 3i6g s ASN 83 N 0.58 2.94 0.02 3.32 2.47 -0.67 -0.37 114.94 123.22 3i6g s ASN 83 Ca -0.15 -0.51 -0.20 0.00 0.42 0.00 0.00 52.86 52.43 3i6g s ASN 83 Cb -0.16 -1.02 0.04 0.00 -1.45 0.00 0.00 41.25 38.66 3i6g s ASN 83 CO 0.05 0.20 0.45 -2.28 -3.72 0.00 0.00 177.10 171.79 3i6g s HIS 84 N 0.07 -0.33 0.36 0.43 5.65 -1.26 -2.11 115.29 118.10 3i6g s HIS 84 Ca -0.10 0.40 0.33 0.00 0.25 0.00 0.00 55.06 55.94 3i6g s HIS 84 Cb -0.15 0.24 1.77 0.00 -1.18 0.00 0.00 32.58 33.26 3i6g s HIS 84 CO 0.05 -0.55 1.99 -0.24 -0.65 0.00 0.00 174.74 175.34 3i6g h VAL 85 N 3.14 0.00 -0.01 0.89 3.04 -1.95 0.40 116.25 121.76 3i6g h VAL 85 Ca -0.30 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.39 3i6g h VAL 85 Cb 1.19 0.72 0.00 0.00 -2.01 0.00 0.00 31.29 31.20 3i6g h VAL 85 CO 0.42 0.00 -0.12 0.35 -1.01 0.00 0.00 177.57 177.21 3i6g n THR 86 N -2.71 0.00 -3.74 3.17 -2.24 -1.26 -4.78 114.28 102.71 3i6g n THR 86 Ca -0.02 -0.12 -0.37 0.00 -2.27 0.00 0.00 64.05 61.26 3i6g n THR 86 Cb 0.14 0.15 -0.12 0.00 -2.10 0.00 0.00 70.33 68.40 3i6g n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3i6g s LEU 87 N -2.33 3.89 0.57 3.22 1.43 0.14 -4.95 118.68 120.65 3i6g s LEU 87 Ca 0.31 -0.68 0.27 0.00 -1.03 0.00 0.00 54.13 53.01 3i6g s LEU 87 Cb 0.20 -1.90 1.60 0.00 0.03 0.00 0.00 46.19 46.12 3i6g s LEU 87 CO 0.45 -0.19 2.11 0.77 0.23 0.00 0.00 176.35 179.72 3i6g h SER 88 N 8.25 0.00 -5.01 2.29 4.64 -1.86 -3.43 113.55 118.43 3i6g h SER 88 Ca -0.32 0.00 -0.09 0.00 -0.47 0.00 0.00 61.79 60.92 3i6g h SER 88 Cb 1.13 0.00 -0.18 0.00 -0.31 0.00 0.00 62.40 63.04 3i6g h SER 88 CO 0.61 0.00 -0.13 0.00 -0.87 0.00 0.00 176.83 176.44 3i6g s GLN 89 N -4.73 0.85 0.51 4.77 -2.07 -1.26 -5.14 119.66 112.58 3i6g s GLN 89 Ca -0.05 -0.22 -0.21 0.00 -1.82 0.00 0.00 55.36 53.07 3i6g s GLN 89 Cb 0.16 0.38 -0.09 0.00 -1.09 0.00 0.00 33.01 32.37 3i6g s GLN 89 CO 0.58 -0.27 0.78 -2.30 -1.32 0.00 0.00 175.29 172.77 3i6g n PRO 90 N 0.85 0.87 -4.24 9.60 -0.02 -1.26 -4.93 135.00 135.86 3i6g n PRO 90 Ca -0.20 0.32 -0.35 0.00 -2.02 0.00 0.00 63.50 61.26 3i6g n PRO 90 Cb 0.58 -1.88 -0.10 0.00 -0.02 0.00 0.00 33.50 32.08 3i6g n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3i6g s LYS 91 N -2.14 3.46 -0.26 -0.52 2.20 0.50 -4.92 119.74 118.06 3i6g s LYS 91 Ca 0.68 -0.39 -0.04 0.00 -0.36 0.00 0.00 55.97 55.86 3i6g s LYS 91 Cb -0.50 -2.97 0.01 0.00 -1.51 0.00 0.00 37.83 32.87 3i6g s LYS 91 CO 0.54 0.48 -0.01 0.42 -0.36 0.00 0.00 175.35 176.42 3i6g s ILE 92 N -0.26 3.32 -0.28 5.43 -1.09 -1.26 -0.11 121.20 126.96 3i6g s ILE 92 Ca 0.07 -0.82 -0.07 0.00 -2.23 0.00 0.00 60.65 57.59 3i6g s ILE 92 Cb -0.12 -2.67 -0.01 0.00 -1.58 0.00 0.00 42.46 38.08 3i6g s ILE 92 CO 0.02 0.20 0.07 -0.69 -1.23 0.00 0.00 174.94 173.31 3i6g s VAL 93 N 1.41 4.09 0.43 2.92 1.01 0.10 -4.93 120.40 125.44 3i6g s VAL 93 Ca 0.02 -0.48 -0.22 0.00 0.00 0.00 0.00 61.98 61.30 3i6g s VAL 93 Cb -0.16 -3.02 -0.09 0.00 0.00 0.00 0.00 36.38 33.10 3i6g s VAL 93 CO -0.02 0.19 1.02 -0.54 0.00 0.00 0.00 175.10 175.75 3i6g s LYS 94 N 1.55 4.07 -0.54 2.72 1.02 -1.26 -0.23 119.74 127.06 3i6g s LYS 94 Ca 0.04 1.36 -0.28 0.00 0.02 0.00 0.00 55.97 57.11 3i6g s LYS 94 Cb -0.16 -2.31 0.01 0.00 -0.52 0.00 0.00 37.83 34.85 3i6g s LYS 94 CO 0.03 -0.20 1.39 -0.46 -0.92 0.00 0.00 175.35 175.19 3i6g s TRP 95 N -1.89 2.33 -1.12 3.18 -0.00 0.94 -4.84 118.94 117.55 3i6g s TRP 95 Ca 0.62 0.50 -0.18 0.00 -0.00 0.00 0.00 56.10 57.04 3i6g s TRP 95 Cb -0.17 -4.39 0.12 0.00 -0.00 0.00 0.00 33.47 29.03 3i6g s TRP 95 CO 0.21 -1.93 1.41 0.34 -0.00 0.00 0.00 176.95 176.98 3i6g s ASP 96 N 4.23 6.80 0.48 5.86 -1.08 -1.26 -4.80 116.67 126.90 3i6g s ASP 96 Ca 0.53 -2.36 0.16 0.00 -0.52 0.00 0.00 52.55 50.35 3i6g s ASP 96 Cb -0.11 -2.46 0.85 0.00 -1.46 0.00 0.00 42.92 39.74 3i6g s ASP 96 CO 0.26 -1.05 1.41 0.03 0.52 0.00 0.00 175.17 176.34 3i6g h ARG 97 N 8.16 0.00 -2.39 4.34 3.08 -1.94 -3.13 114.38 122.50 3i6g h ARG 97 Ca 0.28 0.00 -0.59 0.00 0.07 0.00 0.00 59.98 59.74 3i6g h ARG 97 Cb 0.94 0.00 -0.40 0.00 0.08 0.00 0.00 29.97 30.58 3i6g h ARG 97 CO 1.28 0.00 -0.79 -3.47 -1.07 0.00 0.00 179.97 175.92 3i6g n ASP 98 N -2.35 1.85 -0.15 7.04 4.64 -1.26 -4.89 116.55 121.43 3i6g n ASP 98 Ca -0.01 -2.99 0.02 0.00 -1.38 0.00 0.00 54.79 50.43 3i6g n ASP 98 Cb 0.47 -0.66 0.02 0.00 -1.04 0.00 0.00 41.12 39.91 3i6g n ASP 98 CO 0.00 0.00 0.00 0.80 -0.82 0.00 0.00 177.20 177.18