#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 4.75 -0.12 1.12 -5.25 -1.26 -5.09 121.20 115.36 3i6g s ILE 1 Ca 0.00 0.69 -0.05 0.00 -0.99 0.00 0.00 60.65 60.31 3i6g s ILE 1 Cb 0.00 -3.78 0.06 0.00 2.95 0.00 0.00 42.46 41.69 3i6g s ILE 1 CO 0.00 -0.73 0.25 -1.58 -1.79 0.00 0.00 174.94 171.09 3i6g s GLN 2 N -4.30 0.16 -0.09 0.37 0.74 -1.26 -4.64 119.66 110.64 3i6g s GLN 2 Ca 0.53 0.66 0.03 0.00 0.05 0.00 0.00 55.36 56.62 3i6g s GLN 2 Cb -0.10 -0.08 0.01 0.00 1.10 0.00 0.00 33.01 33.93 3i6g s GLN 2 CO 0.38 -0.25 -0.18 1.03 -0.55 0.00 0.00 175.29 175.72 3i6g s ARG 3 N 2.02 2.36 0.37 1.67 0.52 -0.66 -4.97 118.95 120.26 3i6g s ARG 3 Ca -0.02 -0.64 -0.21 0.00 -0.52 0.00 0.00 55.73 54.34 3i6g s ARG 3 Cb -0.11 -1.86 -0.10 0.00 0.52 0.00 0.00 34.95 33.40 3i6g s ARG 3 CO -0.08 0.09 0.89 -0.08 0.02 0.00 0.00 175.30 176.13 3i6g s THR 4 N 0.55 4.41 0.30 0.02 -1.32 -1.26 -1.62 115.64 116.73 3i6g s THR 4 Ca -0.16 1.46 -0.27 0.00 -1.21 0.00 0.00 61.69 61.51 3i6g s THR 4 Cb -0.17 -3.73 -0.10 0.00 -1.51 0.00 0.00 72.50 67.00 3i6g s THR 4 CO 0.05 -0.14 0.95 -2.16 -2.21 0.00 0.00 174.62 171.12 3i6g s PRO 5 N -2.76 4.65 0.34 7.08 0.04 -1.26 -4.40 135.00 138.69 3i6g s PRO 5 Ca 0.56 1.40 -0.10 0.00 0.04 0.00 0.00 61.00 62.90 3i6g s PRO 5 Cb -0.12 -2.95 -0.07 0.00 0.04 0.00 0.00 34.50 31.40 3i6g s PRO 5 CO 0.17 0.33 0.69 0.15 0.04 0.00 0.00 177.00 178.38 3i6g s LYS 6 N -1.79 3.80 -0.04 4.56 1.02 -0.15 -4.90 119.74 122.23 3i6g s LYS 6 Ca 0.48 0.39 0.01 0.00 0.02 0.00 0.00 55.97 56.87 3i6g s LYS 6 Cb -0.21 -2.48 0.02 0.00 -0.52 0.00 0.00 37.83 34.63 3i6g s LYS 6 CO 0.27 0.10 -0.04 0.42 -0.92 0.00 0.00 175.35 175.18 3i6g s ILE 7 N -2.16 0.47 -0.05 2.17 1.01 -1.26 -2.08 121.20 119.30 3i6g s ILE 7 Ca 0.50 -0.09 0.03 0.00 0.00 0.00 0.00 60.65 61.09 3i6g s ILE 7 Cb -0.10 -0.51 0.00 0.00 0.01 0.00 0.00 42.46 41.86 3i6g s ILE 7 CO 0.27 0.21 -0.14 -1.10 0.00 0.00 0.00 174.94 174.17 3i6g s GLN 8 N 0.90 1.68 -0.12 2.79 -0.21 -0.53 -5.00 119.66 119.18 3i6g s GLN 8 Ca -0.11 -0.50 0.01 0.00 0.02 0.00 0.00 55.36 54.78 3i6g s GLN 8 Cb -0.14 -1.43 -0.01 0.00 1.00 0.00 0.00 33.01 32.43 3i6g s GLN 8 CO -0.00 0.14 -0.17 0.08 -2.12 0.00 0.00 175.29 173.22 3i6g s VAL 9 N 0.31 2.65 0.26 1.09 1.01 -1.26 -0.89 120.40 123.58 3i6g s VAL 9 Ca -0.08 -0.80 -0.17 0.00 0.00 0.00 0.00 61.98 60.93 3i6g s VAL 9 Cb -0.13 -2.08 0.06 0.00 0.00 0.00 0.00 36.38 34.23 3i6g s VAL 9 CO 0.03 0.54 0.84 0.00 0.00 0.00 0.00 175.10 176.50 3i6g n TYR 10 N 3.55 -1.77 -4.26 5.22 4.11 -0.69 -4.60 117.16 118.72 3i6g n TYR 10 Ca -0.18 -1.43 -0.30 0.00 -0.00 0.00 0.00 57.90 55.98 3i6g n TYR 10 Cb 0.53 0.71 -0.10 0.00 -0.00 0.00 0.00 39.34 40.48 3i6g n TYR 10 CO 0.00 0.00 0.00 -1.54 -0.00 0.00 0.00 176.86 175.32 3i6g s SER 11 N -3.07 4.58 0.09 9.48 1.04 -1.26 0.50 113.70 125.06 3i6g s SER 11 Ca 0.18 -0.29 -0.28 0.00 0.48 0.00 0.00 55.95 56.04 3i6g s SER 11 Cb -0.04 -0.97 -0.14 0.00 0.10 0.00 0.00 66.02 64.98 3i6g s SER 11 CO 0.08 0.20 1.67 -0.09 0.98 0.00 0.00 173.24 176.07 3i6g h ARG 12 N 3.76 -0.46 -6.17 4.02 2.43 -1.41 -3.44 114.38 113.12 3i6g h ARG 12 Ca -0.48 0.03 -0.52 0.00 -0.81 0.00 0.00 59.98 58.19 3i6g h ARG 12 Cb 1.17 0.10 -0.06 0.00 -0.42 0.00 0.00 29.97 30.76 3i6g h ARG 12 CO 0.54 -0.30 -0.53 -1.01 -1.51 0.00 0.00 179.97 177.16 3i6g s HIS 13 N -6.10 2.86 0.19 2.20 3.76 -1.26 -5.04 115.29 111.90 3i6g s HIS 13 Ca -0.15 -0.26 -0.33 0.00 -0.15 0.00 0.00 55.06 54.16 3i6g s HIS 13 Cb 0.06 -1.54 -0.14 0.00 1.11 0.00 0.00 32.58 32.07 3i6g s HIS 13 CO 0.64 0.39 1.45 -2.30 -0.85 0.00 0.00 174.74 174.07 3i6g n PRO 14 N -1.17 1.93 -1.61 8.40 -0.02 -1.26 -4.91 135.00 136.35 3i6g n PRO 14 Ca -0.04 0.69 -0.34 0.00 -2.02 0.00 0.00 63.50 61.79 3i6g n PRO 14 Cb 0.60 -2.38 0.07 0.00 -0.02 0.00 0.00 33.50 31.77 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 0.34 2.30 -0.30 3.55 0.00 -1.26 -5.05 121.76 121.34 3i6g s ALA 15 Ca 0.74 0.73 -0.11 0.00 0.00 0.00 0.00 51.96 53.32 3i6g s ALA 15 Cb -0.70 -3.40 0.17 0.00 0.00 0.00 0.00 23.12 19.19 3i6g s ALA 15 CO 0.45 -1.56 0.93 -2.00 0.00 0.00 0.00 175.76 173.58 3i6g s GLU 16 N -3.96 0.31 -0.16 0.00 2.12 -1.26 -5.12 118.70 110.63 3i6g s GLU 16 Ca 0.71 0.64 -0.39 0.00 0.36 0.00 0.00 54.97 56.29 3i6g s GLU 16 Cb -0.25 0.37 -0.16 0.00 0.26 0.00 0.00 34.13 34.35 3i6g s GLU 16 CO 0.43 -0.25 1.63 0.09 -0.54 0.00 0.00 175.26 176.62 3i6g n ASN 17 N 5.29 2.23 0.00 -1.70 3.02 -1.26 -1.70 115.26 121.14 3i6g n ASN 17 Ca -0.07 1.08 0.00 0.00 -0.03 0.00 0.00 54.58 55.57 3i6g n ASN 17 Cb 0.53 -1.17 0.00 0.00 -0.61 0.00 0.00 39.78 38.53 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 3.72 2.85 3.76 7.41 0.00 -0.53 -4.99 105.19 117.41 3i6g n GLY 18 Ca 0.24 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.88 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 -0.39 4.22 0.31 1.61 1.02 -0.69 -4.95 119.74 120.87 3i6g s LYS 19 Ca 0.00 0.47 -0.29 0.00 0.02 0.00 0.00 55.97 56.17 3i6g s LYS 19 Cb 0.00 -3.36 -0.10 0.00 -0.52 0.00 0.00 37.83 33.85 3i6g s LYS 19 CO 0.00 0.35 1.34 -1.54 -0.92 0.00 0.00 175.35 174.59 3i6g s SER 20 N -0.02 6.73 0.00 2.83 1.04 -1.26 -3.97 113.70 119.05 3i6g s SER 20 Ca 0.26 2.69 0.00 0.00 0.48 0.00 0.00 55.95 59.37 3i6g s SER 20 Cb -0.16 -2.64 0.00 0.00 0.10 0.00 0.00 66.02 63.32 3i6g s SER 20 CO 0.12 -0.59 0.00 -3.20 0.98 0.00 0.00 173.24 170.55 3i6g n ASN 21 N 1.20 0.00 -3.99 7.02 2.85 0.26 -4.98 115.26 117.62 3i6g n ASN 21 Ca 0.02 -0.56 -0.23 0.00 -0.11 0.00 0.00 54.58 53.70 3i6g n ASN 21 Cb 0.41 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.27 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 -1.74 1.28 -0.16 1.20 0.40 -1.26 -1.94 117.98 115.76 3i6g s PHE 22 Ca 0.00 -0.46 -0.16 0.00 -0.60 0.00 0.00 56.93 55.71 3i6g s PHE 22 Cb 0.00 -0.97 -0.04 0.00 0.51 0.00 0.00 43.02 42.52 3i6g s PHE 22 CO 0.00 -0.25 0.41 -1.17 0.70 0.00 0.00 175.22 174.90 3i6g s LEU 23 N 0.72 4.22 -0.03 -0.37 2.96 0.39 -0.93 118.68 125.64 3i6g s LEU 23 Ca -0.14 0.62 0.04 0.00 -0.22 0.00 0.00 54.13 54.44 3i6g s LEU 23 Cb -0.15 -2.55 -0.03 0.00 0.50 0.00 0.00 46.19 43.95 3i6g s LEU 23 CO 0.03 -0.02 -0.14 0.20 -1.32 0.00 0.00 176.35 175.10 3i6g s ASN 24 N 0.78 4.03 -0.23 3.68 0.01 0.18 -1.79 114.94 121.59 3i6g s ASN 24 Ca 0.21 -0.24 -0.00 0.00 -0.71 0.00 0.00 52.86 52.12 3i6g s ASN 24 Cb -0.14 -0.82 0.06 0.00 0.41 0.00 0.00 41.25 40.76 3i6g s ASN 24 CO 0.08 0.32 -0.01 0.00 -1.51 0.00 0.00 177.10 175.98 3i6g s TYR 26 N 1.52 3.23 -0.09 0.00 5.04 -0.06 -0.51 117.35 126.48 3i6g s TYR 26 Ca -0.03 -0.07 -0.00 0.00 -2.44 0.00 0.00 57.07 54.53 3i6g s TYR 26 Cb -0.18 -2.46 -0.03 0.00 0.35 0.00 0.00 41.96 39.64 3i6g s TYR 26 CO -0.08 -0.30 -0.06 0.14 -1.34 0.00 0.00 175.55 173.92 3i6g s VAL 27 N 1.76 3.81 0.24 3.14 -7.23 -0.44 -1.45 120.40 120.23 3i6g s VAL 27 Ca 0.07 -0.43 -0.12 0.00 -1.81 0.00 0.00 61.98 59.69 3i6g s VAL 27 Cb -0.17 -2.58 -0.01 0.00 0.56 0.00 0.00 36.38 34.18 3i6g s VAL 27 CO 0.11 0.58 0.44 -0.94 -0.31 0.00 0.00 175.10 174.98 3i6g s SER 28 N -0.61 -0.07 -1.49 4.85 1.04 -0.89 -0.40 113.70 116.14 3i6g s SER 28 Ca 0.09 -0.96 0.00 0.00 0.48 0.00 0.00 55.95 55.56 3i6g s SER 28 Cb -0.12 0.56 0.00 0.00 0.10 0.00 0.00 66.02 66.57 3i6g s SER 28 CO 0.02 -1.10 0.00 0.61 0.98 0.00 0.00 173.24 173.74 3i6g n GLY 29 N -0.37 0.82 3.78 7.32 0.00 -0.09 -0.98 105.19 115.67 3i6g n GLY 29 Ca -0.02 -0.28 -0.22 0.00 0.00 0.00 0.00 46.02 45.50 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 -2.64 2.92 -0.29 1.61 -0.71 -1.15 -4.40 117.98 113.32 3i6g s PHE 30 Ca 0.00 -0.21 -0.21 0.00 -1.04 0.00 0.00 56.93 55.47 3i6g s PHE 30 Cb 0.00 -1.46 0.15 0.00 -1.21 0.00 0.00 43.02 40.50 3i6g s PHE 30 CO 0.00 0.46 1.08 -1.58 -1.34 0.00 0.00 175.22 173.83 3i6g s HIS 31 N -2.25 -0.43 1.19 3.49 2.46 -0.64 -1.14 115.29 117.97 3i6g s HIS 31 Ca 0.35 0.96 -0.20 0.00 0.47 0.00 0.00 55.06 56.64 3i6g s HIS 31 Cb -0.06 0.35 0.30 0.00 -0.13 0.00 0.00 32.58 33.04 3i6g s HIS 31 CO 0.24 -0.21 0.94 -0.35 -2.47 0.00 0.00 174.74 172.89 3i6g n PRO 32 N 2.76 -3.44 0.22 2.88 -0.04 -1.26 -1.65 135.00 134.47 3i6g n PRO 32 Ca -0.15 -1.53 0.13 0.00 -0.04 0.00 0.00 63.50 61.91 3i6g n PRO 32 Cb 0.57 -1.57 0.27 0.00 -0.04 0.00 0.00 33.50 32.73 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 -2.84 0.00 -2.23 3.54 4.64 -2.00 -3.44 113.55 111.22 3i6g h SER 33 Ca -0.37 0.00 -0.55 0.00 -0.47 0.00 0.00 61.79 60.40 3i6g h SER 33 Cb 1.17 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 63.27 3i6g h SER 33 CO 0.24 0.00 1.29 -0.67 -0.87 0.00 0.00 176.83 176.81 3i6g n ASP 34 N -3.02 3.91 -3.68 4.97 2.03 -1.26 -4.95 116.55 114.54 3i6g n ASP 34 Ca 0.04 0.75 -0.15 0.00 0.52 0.00 0.00 54.79 55.95 3i6g n ASP 34 Cb 0.49 -1.52 -0.08 0.00 -0.72 0.00 0.00 41.12 39.29 3i6g n ASP 34 CO 0.00 0.00 0.00 -0.51 -1.92 0.00 0.00 177.20 174.77 3i6g s ILE 35 N 5.30 0.02 -0.16 5.18 2.07 -1.26 -4.61 121.20 127.74 3i6g s ILE 35 Ca 0.92 -0.18 -0.02 0.00 -1.41 0.00 0.00 60.65 59.96 3i6g s ILE 35 Cb -0.44 -0.74 -0.02 0.00 0.13 0.00 0.00 42.46 41.39 3i6g s ILE 35 CO 0.41 -0.10 -0.07 -1.61 -1.91 0.00 0.00 174.94 171.67 3i6g s GLU 36 N -0.72 3.53 -0.06 3.50 2.02 -0.68 -5.02 118.70 121.27 3i6g s GLU 36 Ca -0.08 -0.59 -0.01 0.00 0.02 0.00 0.00 54.97 54.30 3i6g s GLU 36 Cb -0.03 -2.83 0.03 0.00 0.10 0.00 0.00 34.13 31.39 3i6g s GLU 36 CO 0.04 0.16 0.02 0.08 0.02 0.00 0.00 175.26 175.59 3i6g s VAL 37 N 0.53 0.23 -0.03 2.63 1.01 -1.26 -1.31 120.40 122.19 3i6g s VAL 37 Ca -0.05 0.20 0.06 0.00 0.00 0.00 0.00 61.98 62.20 3i6g s VAL 37 Cb -0.15 -0.41 -0.01 0.00 0.00 0.00 0.00 36.38 35.81 3i6g s VAL 37 CO 0.03 0.23 -0.23 -1.81 0.00 0.00 0.00 175.10 173.32 3i6g s ASP 38 N 1.94 2.73 -0.12 3.32 1.01 0.22 -4.97 116.67 120.81 3i6g s ASP 38 Ca 0.04 -0.44 -0.20 0.00 0.71 0.00 0.00 52.55 52.66 3i6g s ASP 38 Cb -0.12 -0.52 -0.04 0.00 1.01 0.00 0.00 42.92 43.25 3i6g s ASP 38 CO -0.04 0.25 0.55 -0.76 0.21 0.00 0.00 175.17 175.37 3i6g s LEU 39 N -0.32 4.27 0.02 1.23 1.02 -1.26 0.07 118.68 123.70 3i6g s LEU 39 Ca 0.03 0.90 0.03 0.00 0.02 0.00 0.00 54.13 55.10 3i6g s LEU 39 Cb -0.11 -2.80 -0.04 0.00 0.02 0.00 0.00 46.19 43.26 3i6g s LEU 39 CO 0.01 -0.06 -0.02 -0.76 0.02 0.00 0.00 176.35 175.54 3i6g s LEU 40 N 0.84 3.38 -0.16 1.79 1.43 0.52 0.73 118.68 127.20 3i6g s LEU 40 Ca 0.29 -0.10 0.00 0.00 -1.03 0.00 0.00 54.13 53.30 3i6g s LEU 40 Cb -0.16 -1.98 0.03 0.00 0.03 0.00 0.00 46.19 44.10 3i6g s LEU 40 CO 0.12 0.26 -0.14 -0.75 0.23 0.00 0.00 176.35 176.07 3i6g s LYS 41 N -1.68 2.32 -1.59 1.70 2.20 0.25 -2.50 119.74 120.43 3i6g s LYS 41 Ca 0.20 -0.63 -0.17 0.00 -0.36 0.00 0.00 55.97 55.01 3i6g s LYS 41 Cb -0.11 -2.21 0.14 0.00 -1.51 0.00 0.00 37.83 34.14 3i6g s LYS 41 CO 0.11 -0.27 0.73 0.09 -0.36 0.00 0.00 175.35 175.65 3i6g n ASN 42 N 4.74 -3.43 0.00 1.43 3.02 0.08 -0.71 115.26 120.38 3i6g n ASN 42 Ca -0.17 -0.85 0.00 0.00 -0.03 0.00 0.00 54.58 53.53 3i6g n ASN 42 Cb 0.49 -2.81 0.00 0.00 -0.61 0.00 0.00 39.78 36.85 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 -1.33 3.13 3.81 7.41 0.00 -1.26 -5.03 105.19 111.91 3i6g n GLY 43 Ca 0.06 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.70 3i6g n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3i6g s GLU 44 N -0.38 4.00 0.17 1.61 2.12 0.11 -4.99 118.70 121.34 3i6g s GLU 44 Ca 0.00 0.34 -0.30 0.00 0.36 0.00 0.00 54.97 55.37 3i6g s GLU 44 Cb 0.00 -3.28 -0.08 0.00 0.26 0.00 0.00 34.13 31.03 3i6g s GLU 44 CO 0.00 0.55 1.26 -0.98 -0.54 0.00 0.00 175.26 175.55 3i6g s ARG 45 N -0.59 4.42 0.27 4.30 1.70 -1.26 0.84 118.95 128.63 3i6g s ARG 45 Ca 0.23 1.96 -0.29 0.00 -0.47 0.00 0.00 55.73 57.15 3i6g s ARG 45 Cb -0.16 -3.23 -0.09 0.00 -0.57 0.00 0.00 34.95 30.90 3i6g s ARG 45 CO 0.11 -0.21 1.01 0.42 -1.08 0.00 0.00 175.30 175.55 3i6g s ILE 46 N 0.26 3.83 0.00 4.99 1.01 0.22 -4.86 121.20 126.65 3i6g s ILE 46 Ca 0.56 1.80 0.00 0.00 0.00 0.00 0.00 60.65 63.01 3i6g s ILE 46 Cb -0.34 -4.13 0.00 0.00 0.01 0.00 0.00 42.46 38.00 3i6g s ILE 46 CO 0.36 0.40 0.17 -0.62 0.00 0.00 0.00 174.94 175.25 3i6g n GLU 47 N 1.24 0.00 -2.91 2.79 1.02 -1.26 -4.58 120.64 116.94 3i6g n GLU 47 Ca -0.01 0.48 -0.44 0.00 -0.02 0.00 0.00 57.16 57.17 3i6g n GLU 47 Cb 0.46 -1.07 0.00 0.00 -0.02 0.00 0.00 31.44 30.82 3i6g n GLU 47 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 3i6g n LYS 48 N -1.94 3.36 -4.14 3.49 4.01 -1.26 -4.96 118.16 116.72 3i6g n LYS 48 Ca 0.00 -3.81 -0.34 0.00 -0.51 0.00 0.00 58.31 53.65 3i6g n LYS 48 Cb 0.00 -3.07 -0.11 0.00 -0.51 0.00 0.00 35.03 31.35 3i6g n LYS 48 CO 0.00 0.00 0.00 0.08 -1.11 0.00 0.00 177.40 176.37 3i6g s VAL 49 N 1.69 4.41 0.29 -0.18 1.01 -1.26 -4.87 120.40 121.49 3i6g s VAL 49 Ca 0.43 -0.17 0.05 0.00 0.00 0.00 0.00 61.98 62.30 3i6g s VAL 49 Cb -0.02 -2.97 -0.02 0.00 0.00 0.00 0.00 36.38 33.36 3i6g s VAL 49 CO 0.01 0.46 0.43 -1.61 0.00 0.00 0.00 175.10 174.39 3i6g s GLU 50 N 0.46 3.32 0.04 2.72 2.02 -0.87 -4.94 118.70 121.45 3i6g s GLU 50 Ca 0.01 -0.79 -0.00 0.00 0.02 0.00 0.00 54.97 54.20 3i6g s GLU 50 Cb -0.13 -2.83 -0.03 0.00 0.10 0.00 0.00 34.13 31.23 3i6g s GLU 50 CO 0.01 0.25 -0.03 -3.38 0.02 0.00 0.00 175.26 172.13 3i6g s HIS 51 N -2.10 0.45 1.20 1.61 -3.43 -1.26 -1.21 115.29 110.54 3i6g s HIS 51 Ca 0.39 -0.85 -0.19 0.00 -0.80 0.00 0.00 55.06 53.61 3i6g s HIS 51 Cb -0.09 -0.32 0.29 0.00 -1.43 0.00 0.00 32.58 31.02 3i6g s HIS 51 CO 0.31 -0.29 1.10 -1.54 -2.00 0.00 0.00 174.74 172.31 3i6g s SER 52 N -2.36 0.90 0.01 7.38 1.04 -0.04 -4.98 113.70 115.64 3i6g s SER 52 Ca -0.02 0.68 -0.25 0.00 0.48 0.00 0.00 55.95 56.84 3i6g s SER 52 Cb 0.01 -0.96 -0.05 0.00 0.10 0.00 0.00 66.02 65.12 3i6g s SER 52 CO -0.06 -4.14 0.79 -1.81 0.98 0.00 0.00 173.24 168.99 3i6g s ASP 53 N -3.81 7.18 0.01 7.02 1.01 -1.26 -4.78 116.67 122.02 3i6g s ASP 53 Ca 0.70 1.41 -0.36 0.00 0.71 0.00 0.00 52.55 55.02 3i6g s ASP 53 Cb -0.11 -2.47 -0.14 0.00 1.01 0.00 0.00 42.92 41.21 3i6g s ASP 53 CO 0.56 -0.07 1.64 -0.11 0.21 0.00 0.00 175.17 177.40 3i6g n LEU 54 N 3.29 2.78 0.00 1.23 7.94 -1.26 -4.95 117.00 126.03 3i6g n LEU 54 Ca -0.01 1.06 -0.13 0.00 -1.11 0.00 0.00 56.01 55.82 3i6g n LEU 54 Cb 0.51 -1.32 -0.05 0.00 0.53 0.00 0.00 43.42 43.09 3i6g n LEU 54 CO 0.48 -0.40 -0.07 -0.24 -1.11 0.00 0.00 177.39 176.05 3i6g n SER 55 N 4.46 -0.28 -3.88 1.96 2.88 -1.23 -5.05 113.62 112.47 3i6g n SER 55 Ca 0.20 -2.44 -0.09 0.00 -1.33 0.00 0.00 58.87 55.21 3i6g n SER 55 Cb 0.24 1.05 -0.08 0.00 -0.75 0.00 0.00 64.21 64.68 3i6g n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 3i6g s PHE 56 N -2.85 0.17 0.45 0.66 -0.12 -1.26 -1.94 117.98 113.09 3i6g s PHE 56 Ca 0.25 -0.57 -0.03 0.00 -0.05 0.00 0.00 56.93 56.53 3i6g s PHE 56 Cb 0.01 -0.09 0.09 0.00 -0.63 0.00 0.00 43.02 42.41 3i6g s PHE 56 CO 0.18 -0.50 0.62 0.43 -0.05 0.00 0.00 175.22 175.89 3i6g n SER 57 N 0.11 0.57 -0.02 1.98 7.64 0.29 -4.92 113.62 119.27 3i6g n SER 57 Ca -0.16 -1.54 0.02 0.00 1.01 0.00 0.00 58.87 58.20 3i6g n SER 57 Cb 0.62 -0.42 0.36 0.00 -1.01 0.00 0.00 64.21 63.75 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 0.58 -0.06 1.43 3.64 -2.03 -1.00 116.57 119.13 3i6g h LYS 58 Ca -0.20 -0.06 0.00 0.00 -1.27 0.00 0.00 60.65 59.11 3i6g h LYS 58 Cb 0.69 -0.12 0.00 0.00 -0.41 0.00 0.00 32.23 32.39 3i6g h LYS 58 CO 0.19 0.45 0.00 -0.40 -2.27 0.00 0.00 179.45 177.43 3i6g n ASP 59 N -4.40 0.36 0.00 4.20 5.75 -1.26 -4.87 116.55 116.33 3i6g n ASP 59 Ca 0.03 -1.83 0.00 0.00 -0.01 0.00 0.00 54.79 52.98 3i6g n ASP 59 Cb 0.12 -0.04 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 -0.38 0.00 -2.48 2.11 7.02 -0.38 -5.02 117.44 118.31 3i6g n TRP 60 Ca 0.06 0.00 -0.35 0.00 -1.02 0.00 0.00 57.50 56.20 3i6g n TRP 60 Cb 0.08 0.00 -0.03 0.00 -2.42 0.00 0.00 31.31 28.94 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 -3.51 6.25 0.37 -0.99 1.04 -1.26 -4.65 113.70 110.95 3i6g s SER 61 Ca 0.00 2.00 -0.03 0.00 0.48 0.00 0.00 55.95 58.40 3i6g s SER 61 Cb 0.00 -2.57 -0.04 0.00 0.10 0.00 0.00 66.02 63.51 3i6g s SER 61 CO 0.00 -0.84 0.62 -0.36 0.98 0.00 0.00 173.24 173.63 3i6g s PHE 62 N -1.90 3.51 -0.00 5.02 0.08 -0.29 -0.55 117.98 123.85 3i6g s PHE 62 Ca 0.67 0.57 -0.08 0.00 0.12 0.00 0.00 56.93 58.22 3i6g s PHE 62 Cb -0.19 -2.07 0.00 0.00 -0.57 0.00 0.00 43.02 40.19 3i6g s PHE 62 CO 0.22 0.02 0.15 1.52 -0.10 0.00 0.00 175.22 177.04 3i6g s TYR 63 N -2.37 0.01 -0.08 0.36 -0.85 -0.82 -0.92 117.35 112.70 3i6g s TYR 63 Ca 0.43 -0.08 -0.11 0.00 -0.52 0.00 0.00 57.07 56.80 3i6g s TYR 63 Cb -0.10 -0.03 0.02 0.00 0.38 0.00 0.00 41.96 42.23 3i6g s TYR 63 CO 0.37 -0.29 0.28 -0.51 -1.52 0.00 0.00 175.55 173.87 3i6g s LEU 64 N -1.33 0.96 -0.28 -3.49 1.43 0.46 -3.57 118.68 112.86 3i6g s LEU 64 Ca -0.14 0.39 -0.06 0.00 -1.03 0.00 0.00 54.13 53.29 3i6g s LEU 64 Cb -0.07 1.01 0.01 0.00 0.03 0.00 0.00 46.19 47.16 3i6g s LEU 64 CO 0.02 -0.20 0.06 -0.22 0.23 0.00 0.00 176.35 176.24 3i6g s LEU 65 N -0.31 3.67 -0.06 1.79 2.96 -1.26 -1.33 118.68 124.14 3i6g s LEU 65 Ca -0.04 -0.65 -0.08 0.00 -0.22 0.00 0.00 54.13 53.13 3i6g s LEU 65 Cb -0.03 -1.85 -0.05 0.00 0.50 0.00 0.00 46.19 44.76 3i6g s LEU 65 CO 0.01 -0.16 0.23 -0.31 -1.32 0.00 0.00 176.35 174.80 3i6g s TYR 66 N 1.49 3.62 0.06 5.38 1.51 0.34 -0.86 117.35 128.90 3i6g s TYR 66 Ca 0.03 0.63 -0.24 0.00 -1.01 0.00 0.00 57.07 56.49 3i6g s TYR 66 Cb -0.17 -2.02 0.06 0.00 -0.11 0.00 0.00 41.96 39.72 3i6g s TYR 66 CO 0.01 0.69 0.56 1.52 -1.11 0.00 0.00 175.55 177.23 3i6g s TYR 67 N -1.11 -0.49 -0.04 2.71 1.13 -0.35 0.33 117.35 119.54 3i6g s TYR 67 Ca 0.20 0.52 -0.20 0.00 -1.41 0.00 0.00 57.07 56.18 3i6g s TYR 67 Cb -0.13 0.41 0.04 0.00 -1.10 0.00 0.00 41.96 41.17 3i6g s TYR 67 CO 0.09 -0.70 0.43 -0.08 -2.51 0.00 0.00 175.55 172.79 3i6g s THR 68 N -2.64 0.04 0.24 -3.49 -1.32 -0.74 -2.06 115.64 105.66 3i6g s THR 68 Ca -0.04 -0.29 -0.30 0.00 -1.21 0.00 0.00 61.69 59.85 3i6g s THR 68 Cb -0.00 -0.73 -0.09 0.00 -1.51 0.00 0.00 72.50 70.17 3i6g s THR 68 CO -0.03 -0.16 0.96 -0.70 -2.21 0.00 0.00 174.62 172.48 3i6g s GLU 69 N -1.14 4.82 0.27 7.08 2.12 -1.26 -0.46 118.70 130.14 3i6g s GLU 69 Ca -0.12 1.52 -0.20 0.00 0.36 0.00 0.00 54.97 56.54 3i6g s GLU 69 Cb -0.04 -3.28 0.02 0.00 0.26 0.00 0.00 34.13 31.10 3i6g s GLU 69 CO 0.06 0.46 0.68 -0.59 -0.54 0.00 0.00 175.26 175.33 3i6g s PHE 70 N -1.10 -0.12 -0.26 5.30 -0.71 -0.82 -4.89 117.98 115.39 3i6g s PHE 70 Ca 0.42 -0.32 -0.01 0.00 -1.04 0.00 0.00 56.93 55.98 3i6g s PHE 70 Cb -0.27 0.63 0.08 0.00 -1.21 0.00 0.00 43.02 42.25 3i6g s PHE 70 CO 0.33 -1.19 0.05 0.99 -1.34 0.00 0.00 175.22 174.06 3i6g s THR 71 N -3.93 0.94 0.50 -4.49 2.01 -1.26 0.89 115.64 110.30 3i6g s THR 71 Ca 0.12 -1.13 -0.22 0.00 0.31 0.00 0.00 61.69 60.77 3i6g s THR 71 Cb -0.05 -1.53 -0.07 0.00 0.01 0.00 0.00 72.50 70.86 3i6g s THR 71 CO 0.07 -0.41 1.15 -2.65 -0.69 0.00 0.00 174.62 172.09 3i6g n PRO 72 N 4.86 1.48 -4.16 4.92 -0.02 -1.25 -4.73 135.00 136.08 3i6g n PRO 72 Ca -0.06 0.54 -0.10 0.00 -2.02 0.00 0.00 63.50 61.86 3i6g n PRO 72 Cb 0.44 -2.30 -0.10 0.00 -0.02 0.00 0.00 33.50 31.52 3i6g n PRO 72 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 3i6g s THR 73 N -1.32 0.08 0.18 3.45 -4.23 -1.26 -1.45 115.64 111.10 3i6g s THR 73 Ca 0.68 -1.93 -0.26 0.00 -1.18 0.00 0.00 61.69 58.99 3i6g s THR 73 Cb -0.47 -2.15 0.04 0.00 1.34 0.00 0.00 72.50 71.26 3i6g s THR 73 CO 0.53 -0.35 1.55 -0.08 -0.54 0.00 0.00 174.62 175.72 3i6g h GLU 74 N 2.81 -0.02 0.00 3.99 4.57 -1.97 -3.29 114.58 120.66 3i6g h GLU 74 Ca -0.35 0.00 -0.04 0.00 -1.18 0.00 0.00 59.36 57.78 3i6g h GLU 74 Cb 1.21 0.01 -0.01 0.00 -0.16 0.00 0.00 28.75 29.80 3i6g h GLU 74 CO 0.58 -0.01 -1.65 1.63 -1.18 0.00 0.00 179.01 178.37 3i6g n LYS 75 N -5.34 0.72 -1.62 1.92 5.02 -1.26 -4.96 118.16 112.65 3i6g n LYS 75 Ca 0.05 -0.10 -0.44 0.00 -2.02 0.00 0.00 58.31 55.80 3i6g n LYS 75 Cb 0.32 -1.31 -0.04 0.00 -0.02 0.00 0.00 35.03 33.98 3i6g n LYS 75 CO 0.00 0.00 0.00 -0.25 -0.52 0.00 0.00 177.40 176.63 3i6g n ASP 76 N -2.06 3.46 -4.76 4.39 8.00 -1.24 -4.95 116.55 119.39 3i6g n ASP 76 Ca -0.06 0.56 -0.40 0.00 0.71 0.00 0.00 54.79 55.60 3i6g n ASP 76 Cb 0.45 -1.49 -0.06 0.00 -0.02 0.00 0.00 41.12 40.01 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 5.42 4.61 0.04 -1.24 0.41 -1.26 -4.76 118.70 121.92 3i6g s GLU 77 Ca 0.97 1.22 0.07 0.00 -0.41 0.00 0.00 54.97 56.82 3i6g s GLU 77 Cb -0.47 -3.30 -0.02 0.00 -1.78 0.00 0.00 34.13 28.55 3i6g s GLU 77 CO 0.41 0.46 -0.19 0.71 -0.49 0.00 0.00 175.26 176.17 3i6g s TYR 78 N -0.79 1.66 0.19 1.61 1.51 -1.26 -0.74 117.35 119.53 3i6g s TYR 78 Ca 0.38 -0.37 -0.17 0.00 -1.01 0.00 0.00 57.07 55.90 3i6g s TYR 78 Cb -0.23 -0.99 0.03 0.00 -0.11 0.00 0.00 41.96 40.66 3i6g s TYR 78 CO 0.27 0.08 0.52 0.00 -1.11 0.00 0.00 175.55 175.30 3i6g s ALA 79 N -0.81 -0.94 -0.09 3.71 0.00 -1.04 0.02 121.76 122.61 3i6g s ALA 79 Ca 0.06 -0.20 0.02 0.00 0.00 0.00 0.00 51.96 51.84 3i6g s ALA 79 Cb -0.08 0.85 -0.02 0.00 0.00 0.00 0.00 23.12 23.87 3i6g s ALA 79 CO 0.02 -0.79 -0.16 0.00 0.00 0.00 0.00 175.76 174.82 3i6g s ARG 81 N -0.03 3.37 -0.07 0.00 3.52 0.11 -0.91 118.95 124.94 3i6g s ARG 81 Ca -0.04 -0.67 0.02 0.00 -0.13 0.00 0.00 55.73 54.91 3i6g s ARG 81 Cb -0.14 -2.75 0.01 0.00 -1.56 0.00 0.00 34.95 30.51 3i6g s ARG 81 CO 0.04 0.07 -0.13 0.08 -0.81 0.00 0.00 175.30 174.55 3i6g s VAL 82 N 0.74 1.23 0.06 7.11 1.01 0.41 -0.61 120.40 130.35 3i6g s VAL 82 Ca -0.05 -0.53 0.08 0.00 0.00 0.00 0.00 61.98 61.48 3i6g s VAL 82 Cb -0.15 -1.13 -0.03 0.00 0.00 0.00 0.00 36.38 35.08 3i6g s VAL 82 CO 0.02 0.38 -0.21 0.21 0.00 0.00 0.00 175.10 175.50 3i6g s ASN 83 N 0.71 2.49 0.01 3.32 3.84 -0.43 -0.17 114.94 124.71 3i6g s ASN 83 Ca -0.14 -0.57 -0.28 0.00 0.21 0.00 0.00 52.86 52.09 3i6g s ASN 83 Cb -0.16 -0.19 0.08 0.00 -0.55 0.00 0.00 41.25 40.43 3i6g s ASN 83 CO 0.03 0.13 0.71 -2.28 -2.79 0.00 0.00 177.10 172.90 3i6g s HIS 84 N -0.90 -0.57 -0.28 0.43 5.65 -1.26 -1.68 115.29 116.68 3i6g s HIS 84 Ca 0.07 0.76 0.18 0.00 0.25 0.00 0.00 55.06 56.32 3i6g s HIS 84 Cb -0.09 0.47 1.00 0.00 -1.18 0.00 0.00 32.58 32.78 3i6g s HIS 84 CO 0.02 -0.65 1.55 1.55 -0.65 0.00 0.00 174.74 176.57 3i6g n VAL 85 N 0.40 1.12 0.38 0.89 3.14 -1.26 0.07 118.33 123.07 3i6g n VAL 85 Ca -0.17 0.71 0.12 0.00 -2.96 0.00 0.00 64.34 62.04 3i6g n VAL 85 Cb 0.60 -1.71 0.15 0.00 -1.06 0.00 0.00 33.84 31.82 3i6g n VAL 85 CO 0.00 0.00 0.00 0.71 -6.46 0.00 0.00 176.83 171.08 3i6g h THR 86 N 0.00 0.00 -3.35 1.55 1.35 -1.91 -3.46 112.91 107.09 3i6g h THR 86 Ca 0.00 -0.73 -0.59 0.00 -0.55 0.00 0.00 66.41 64.54 3i6g h THR 86 Cb 0.05 1.42 -0.10 0.00 -1.73 0.00 0.00 68.15 67.78 3i6g h THR 86 CO 0.00 0.00 -0.30 -0.76 -0.25 0.00 0.00 175.52 174.21 3i6g s LEU 87 N -4.95 4.22 0.38 3.87 1.43 0.11 -4.95 118.68 118.79 3i6g s LEU 87 Ca 0.05 0.51 0.27 0.00 -1.03 0.00 0.00 54.13 53.93 3i6g s LEU 87 Cb 0.11 -2.41 0.93 0.00 0.03 0.00 0.00 46.19 44.85 3i6g s LEU 87 CO 0.72 0.06 1.79 0.77 0.23 0.00 0.00 176.35 179.91 3i6g h SER 88 N 6.86 0.00 -5.08 2.29 4.64 -1.89 -3.43 113.55 116.93 3i6g h SER 88 Ca -0.40 0.00 -0.05 0.00 -0.47 0.00 0.00 61.79 60.87 3i6g h SER 88 Cb 1.16 0.00 -0.12 0.00 -0.31 0.00 0.00 62.40 63.13 3i6g h SER 88 CO 0.75 0.00 -0.05 0.00 -0.87 0.00 0.00 176.83 176.66 3i6g s GLN 89 N -3.36 1.14 0.60 4.77 -2.07 -1.26 -5.14 119.66 114.34 3i6g s GLN 89 Ca 0.05 -0.75 -0.19 0.00 -1.82 0.00 0.00 55.36 52.65 3i6g s GLN 89 Cb 0.09 0.48 -0.03 0.00 -1.09 0.00 0.00 33.01 32.46 3i6g s GLN 89 CO 0.54 -0.46 1.25 -2.30 -1.32 0.00 0.00 175.29 173.01 3i6g n PRO 90 N -0.25 1.28 -4.46 9.60 -0.02 -1.26 -4.88 135.00 135.00 3i6g n PRO 90 Ca -0.14 0.49 -0.34 0.00 -2.02 0.00 0.00 63.50 61.48 3i6g n PRO 90 Cb 0.63 -2.47 -0.11 0.00 -0.02 0.00 0.00 33.50 31.53 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 -3.08 3.29 -0.16 -0.52 2.20 0.76 -4.93 119.74 117.30 3i6g s LYS 91 Ca 0.78 -0.51 0.00 0.00 -0.36 0.00 0.00 55.97 55.88 3i6g s LYS 91 Cb -0.40 -2.80 0.00 0.00 -1.51 0.00 0.00 37.83 33.12 3i6g s LYS 91 CO 0.45 0.45 -0.16 0.42 -0.36 0.00 0.00 175.35 176.14 3i6g s ILE 92 N -0.20 2.56 -0.17 5.43 -1.09 -1.26 -0.45 121.20 126.01 3i6g s ILE 92 Ca 0.04 -0.80 0.01 0.00 -2.23 0.00 0.00 60.65 57.66 3i6g s ILE 92 Cb -0.13 -2.08 0.02 0.00 -1.58 0.00 0.00 42.46 38.70 3i6g s ILE 92 CO 0.02 0.52 -0.17 -0.69 -1.23 0.00 0.00 174.94 173.39 3i6g s VAL 93 N 0.91 1.90 0.49 2.92 1.01 -0.09 -4.97 120.40 122.58 3i6g s VAL 93 Ca -0.04 -0.88 -0.19 0.00 0.00 0.00 0.00 61.98 60.88 3i6g s VAL 93 Cb -0.15 -1.76 -0.08 0.00 0.00 0.00 0.00 36.38 34.39 3i6g s VAL 93 CO -0.02 0.48 1.00 -0.54 0.00 0.00 0.00 175.10 176.02 3i6g s LYS 94 N 1.35 3.91 -0.32 2.72 1.02 -1.26 -0.74 119.74 126.41 3i6g s LYS 94 Ca 0.04 1.15 -0.23 0.00 0.02 0.00 0.00 55.97 56.96 3i6g s LYS 94 Cb -0.13 -2.12 0.00 0.00 -0.52 0.00 0.00 37.83 35.05 3i6g s LYS 94 CO -0.12 -0.31 0.77 -0.46 -0.92 0.00 0.00 175.35 174.31 3i6g s TRP 95 N -2.28 3.18 -0.45 3.18 -0.00 0.10 -4.83 118.94 117.83 3i6g s TRP 95 Ca 0.63 0.72 -0.08 0.00 -0.00 0.00 0.00 56.10 57.36 3i6g s TRP 95 Cb -0.12 -3.25 0.11 0.00 -0.00 0.00 0.00 33.47 30.20 3i6g s TRP 95 CO 0.23 -0.61 0.31 0.34 -0.00 0.00 0.00 176.95 177.22 3i6g s ASP 96 N 1.69 5.63 0.05 5.86 -1.08 -1.26 -4.75 116.67 122.80 3i6g s ASP 96 Ca 0.31 -1.82 -0.15 0.00 -0.52 0.00 0.00 52.55 50.37 3i6g s ASP 96 Cb -0.14 -1.98 -0.06 0.00 -1.46 0.00 0.00 42.92 39.27 3i6g s ASP 96 CO 0.14 -0.64 1.24 0.03 0.52 0.00 0.00 175.17 176.46 3i6g h ARG 97 N 8.40 -0.32 -2.49 4.34 3.08 -1.95 -2.87 114.38 122.57 3i6g h ARG 97 Ca -0.21 0.02 -0.37 0.00 0.07 0.00 0.00 59.98 59.49 3i6g h ARG 97 Cb 1.07 0.07 -0.03 0.00 0.08 0.00 0.00 29.97 31.17 3i6g h ARG 97 CO 0.82 -0.21 1.40 -0.40 -1.07 0.00 0.00 179.97 180.51 3i6g n ASP 98 N -3.77 6.39 0.00 7.04 5.75 -1.26 -4.96 116.55 125.74 3i6g n ASP 98 Ca -0.04 -2.47 0.00 0.00 -0.01 0.00 0.00 54.79 52.27 3i6g n ASP 98 Cb 0.18 -1.41 0.00 0.00 -1.03 0.00 0.00 41.12 38.86 3i6g n ASP 98 CO 0.00 0.00 0.00 0.23 -0.11 0.00 0.00 177.20 177.32