#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1n8r n SER 2 N 0.00 0.52 -3.95 2.55 3.41 -1.26 -4.96 113.62 109.93 1n8r n SER 2 Ca 0.00 0.21 -0.15 0.00 -0.26 0.00 0.00 58.87 58.67 1n8r n SER 2 Cb 0.00 0.98 -0.09 0.00 -0.26 0.00 0.00 64.21 64.83 1n8r n SER 2 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1n8r s SER 3 N -5.12 0.77 -0.08 4.04 1.04 -1.26 -5.10 113.70 107.99 1n8r s SER 3 Ca -0.04 -1.51 0.21 0.00 0.48 0.00 0.00 55.95 55.10 1n8r s SER 3 Cb 0.11 0.42 0.44 0.00 0.10 0.00 0.00 66.02 67.08 1n8r s SER 3 CO 0.84 -0.90 1.18 -3.20 0.98 0.00 0.00 173.24 172.13 1n8r n ASN 4 N -0.70 1.35 -4.79 7.02 5.15 -1.26 -4.98 115.26 117.05 1n8r n ASN 4 Ca 0.03 -2.52 -0.30 0.00 -0.60 0.00 0.00 54.58 51.19 1n8r n ASN 4 Cb 0.65 -0.37 0.10 0.00 -0.53 0.00 0.00 39.78 39.63 1n8r n ASN 4 CO 0.00 0.00 0.00 -0.83 1.40 0.00 0.00 177.26 177.83 1n8r s GLY 5 N -2.51 1.61 0.55 8.20 0.00 -1.26 -4.95 107.32 108.96 1n8r s GLY 5 Ca 0.35 -0.26 0.27 0.00 0.00 0.00 0.00 44.72 45.08 1n8r s GLY 5 CO -0.13 0.20 2.16 -2.55 0.00 0.00 0.00 173.10 172.78 1n8r h PRO 6 N -1.20 0.00 -0.60 2.90 0.11 -2.05 -2.53 132.00 128.64 1n8r h PRO 6 Ca -0.48 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.63 1n8r h PRO 6 Cb 1.28 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.39 1n8r h PRO 6 CO 0.59 0.06 0.00 1.28 -0.21 0.00 0.00 178.00 179.72 1n8r n LEU 7 N -3.86 3.44 -4.70 2.35 4.77 -1.26 -4.61 117.00 113.13 1n8r n LEU 7 Ca -0.03 -1.73 -0.42 0.00 -0.03 0.00 0.00 56.01 53.80 1n8r n LEU 7 Cb 0.15 -0.45 -0.03 0.00 -2.33 0.00 0.00 43.42 40.76 1n8r n LEU 7 CO 0.30 0.70 1.32 -0.70 -1.33 0.00 0.00 177.39 177.67 1n8r s GLU 8 N -1.54 4.19 -1.36 3.23 -6.30 -0.95 -2.31 118.70 113.65 1n8r s GLU 8 Ca 0.39 2.39 -0.04 0.00 -2.50 0.00 0.00 54.97 55.21 1n8r s GLU 8 Cb 0.23 -3.42 0.00 0.00 0.00 0.00 0.00 34.13 30.94 1n8r s GLU 8 CO 0.22 -0.71 0.49 0.41 0.02 0.00 0.00 175.26 175.69 1n8r n GLY 9 N 3.94 -0.36 0.61 -1.50 0.00 -1.26 -4.89 105.19 101.74 1n8r n GLY 9 Ca 0.15 -0.01 0.06 0.00 0.00 0.00 0.00 46.02 46.23 1n8r n GLY 9 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1n8r n THR 10 N -4.32 1.37 -0.19 2.61 -2.24 -0.98 -4.69 114.28 105.83 1n8r n THR 10 Ca -0.11 -1.28 -0.05 0.00 -2.27 0.00 0.00 64.05 60.35 1n8r n THR 10 Cb 0.61 0.28 0.01 0.00 -2.10 0.00 0.00 70.33 69.13 1n8r n THR 10 CO 0.00 0.00 0.00 -0.09 -0.57 0.00 0.00 175.07 174.41 1n8r h ARG 11 N 1.66 -0.14 0.47 -0.78 2.43 -1.90 -1.65 114.38 114.47 1n8r h ARG 11 Ca 0.00 0.01 -0.02 0.00 -0.81 0.00 0.00 59.98 59.16 1n8r h ARG 11 Cb 0.90 0.03 0.00 0.00 -0.42 0.00 0.00 29.97 30.49 1n8r h ARG 11 CO 0.06 -0.10 -0.22 0.78 -1.51 0.00 0.00 179.97 178.98 1n8r h GLY 12 N -0.15 -0.66 2.00 2.80 0.00 -1.95 -3.24 103.07 101.88 1n8r h GLY 12 Ca 0.24 0.24 0.00 0.00 0.00 0.00 0.00 47.33 47.81 1n8r h GLY 12 CO -0.65 -0.24 0.00 0.07 0.00 0.00 0.00 176.54 175.72 1n8r h LYS 13 N -1.08 0.00 -0.32 4.80 2.10 -1.87 -2.60 116.57 117.61 1n8r h LYS 13 Ca -0.06 0.00 -0.04 0.00 -2.00 0.00 0.00 60.65 58.55 1n8r h LYS 13 Cb 0.56 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 31.87 1n8r h LYS 13 CO 0.11 0.00 0.01 1.28 -2.00 0.00 0.00 179.45 178.85 1n8r n LEU 14 N -2.90 4.14 -4.38 7.07 4.77 -0.63 -4.86 117.00 120.22 1n8r n LEU 14 Ca -0.02 -3.12 -0.30 0.00 -0.03 0.00 0.00 56.01 52.54 1n8r n LEU 14 Cb 0.12 -0.58 -0.14 0.00 -2.33 0.00 0.00 43.42 40.49 1n8r n LEU 14 CO 0.20 0.75 -0.55 -0.75 -1.33 0.00 0.00 177.39 175.70 1n8r s LYS 15 N -2.89 1.82 0.16 3.23 2.20 -0.98 -4.70 119.74 118.58 1n8r s LYS 15 Ca 0.44 -1.11 -0.04 0.00 -0.36 0.00 0.00 55.97 54.90 1n8r s LYS 15 Cb 0.36 -2.02 -0.05 0.00 -1.51 0.00 0.00 37.83 34.61 1n8r s LYS 15 CO 0.08 0.51 0.39 -0.80 -0.36 0.00 0.00 175.35 175.17 1n8r s ASN 16 N -1.39 6.47 0.26 1.43 0.02 -1.26 -4.92 114.94 115.55 1n8r s ASN 16 Ca 0.13 0.57 -0.29 0.00 -1.02 0.00 0.00 52.86 52.24 1n8r s ASN 16 Cb -0.10 -2.08 -0.09 0.00 0.02 0.00 0.00 41.25 38.99 1n8r s ASN 16 CO 0.03 0.02 1.18 -0.54 0.02 0.00 0.00 177.10 177.81 1n8r s LYS 17 N -2.80 4.53 0.17 -0.60 3.01 -1.26 -4.86 119.74 117.93 1n8r s LYS 17 Ca 0.41 1.91 0.06 0.00 -1.01 0.00 0.00 55.97 57.34 1n8r s LYS 17 Cb -0.12 -3.18 0.52 0.00 -1.01 0.00 0.00 37.83 34.04 1n8r s LYS 17 CO 0.26 0.03 0.76 -2.30 0.51 0.00 0.00 175.35 174.61 1n8r n PRO 18 N 1.56 -0.03 0.22 -1.68 -0.02 -1.26 0.22 135.00 134.01 1n8r n PRO 18 Ca 0.01 0.70 0.13 0.00 -2.02 0.00 0.00 63.50 62.32 1n8r n PRO 18 Cb 0.44 -1.18 0.31 0.00 -0.02 0.00 0.00 33.50 33.05 1n8r n PRO 18 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1n8r h ARG 19 N 0.00 0.00 -0.50 -0.52 3.08 -2.05 -3.01 114.38 111.38 1n8r h ARG 19 Ca 0.36 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.41 1n8r h ARG 19 Cb 0.86 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.91 1n8r h ARG 19 CO -0.41 0.00 0.00 -0.25 -1.07 0.00 0.00 179.97 178.24 1n8r n ASP 20 N -2.98 2.89 -4.72 7.04 8.00 0.13 -4.94 116.55 121.98 1n8r n ASP 20 Ca 0.03 -1.97 -0.34 0.00 0.71 0.00 0.00 54.79 53.22 1n8r n ASP 20 Cb 0.47 -0.33 0.10 0.00 -0.02 0.00 0.00 41.12 41.33 1n8r n ASP 20 CO 0.00 0.00 0.00 -0.60 -0.39 0.00 0.00 177.20 176.21 1n8r s ARG 21 N -1.34 2.07 0.00 -1.24 3.00 -1.14 -4.88 118.95 115.42 1n8r s ARG 21 Ca 0.37 1.81 0.00 0.00 -1.00 0.00 0.00 55.73 56.91 1n8r s ARG 21 Cb 0.19 -1.82 0.00 0.00 0.00 0.00 0.00 34.95 33.33 1n8r s ARG 21 CO 0.26 -1.90 0.00 0.41 0.00 0.00 0.00 175.30 174.07 1n8r n GLY 22 N 0.51 -1.84 1.37 8.12 0.00 -1.26 -4.97 105.19 107.11 1n8r n GLY 22 Ca 0.14 -1.47 -0.20 0.00 0.00 0.00 0.00 46.02 44.48 1n8r n GLY 22 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 1n8r n THR 23 N -1.17 0.63 -3.40 2.61 -1.04 -1.26 -4.90 114.28 105.74 1n8r n THR 23 Ca 0.00 -0.16 -0.25 0.00 -2.04 0.00 0.00 64.05 61.60 1n8r n THR 23 Cb 0.00 0.00 -0.02 0.00 -1.82 0.00 0.00 70.33 68.49 1n8r n THR 23 CO 0.00 0.00 0.00 -0.44 -0.64 0.00 0.00 175.07 173.99 1n8r s SER 24 N -0.32 6.33 0.31 8.00 0.01 -1.26 -5.04 113.70 121.73 1n8r s SER 24 Ca 0.28 0.49 -0.29 0.00 1.31 0.00 0.00 55.95 57.74 1n8r s SER 24 Cb -0.40 -2.05 -0.12 0.00 0.21 0.00 0.00 66.02 63.66 1n8r s SER 24 CO 0.23 -0.25 1.36 -2.65 0.41 0.00 0.00 173.24 172.33 1n8r n PRO 25 N -1.54 2.19 0.10 12.44 -0.02 -1.26 -4.89 135.00 142.02 1n8r n PRO 25 Ca -0.04 0.77 0.13 0.00 -2.02 0.00 0.00 63.50 62.34 1n8r n PRO 25 Cb 0.56 -2.40 0.44 0.00 -0.02 0.00 0.00 33.50 32.07 1n8r n PRO 25 CO 0.00 0.00 0.00 -2.30 1.98 0.00 0.00 175.50 175.18 1n8r n PRO 26 N 1.12 0.23 0.00 0.52 -0.02 -1.26 -3.80 135.00 131.78 1n8r n PRO 26 Ca 0.07 0.26 -0.10 0.00 -2.02 0.00 0.00 63.50 61.71 1n8r n PRO 26 Cb 0.35 -1.80 -0.03 0.00 -0.02 0.00 0.00 33.50 32.00 1n8r n PRO 26 CO 0.00 0.00 0.00 0.37 1.98 0.00 0.00 175.50 177.85 1n8r h GLN 27 N 0.00 -0.30 0.00 -0.52 5.75 -2.00 -2.29 115.11 115.75 1n8r h GLN 27 Ca 0.00 0.02 0.00 0.00 -0.15 0.00 0.00 58.65 58.52 1n8r h GLN 27 Cb 0.62 0.07 0.00 0.00 1.07 0.00 0.00 27.48 29.24 1n8r h GLN 27 CO 0.00 -0.20 0.00 2.89 -2.65 0.00 0.00 178.83 178.87 1n8r n ARG 28 N -5.37 0.14 0.00 1.69 1.85 -1.25 -2.02 116.66 111.70 1n8r n ARG 28 Ca -0.03 0.30 0.13 0.00 -1.00 0.00 0.00 57.85 57.25 1n8r n ARG 28 Cb 0.29 -1.74 0.38 0.00 -1.05 0.00 0.00 32.46 30.34 1n8r n ARG 28 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1n8r n ALA 29 N -1.69 3.16 0.47 2.89 0.00 -0.88 -3.31 120.51 121.15 1n8r n ALA 29 Ca 0.04 -0.29 0.05 0.00 0.00 0.00 0.00 53.44 53.23 1n8r n ALA 29 Cb 0.26 -1.22 -0.05 0.00 0.00 0.00 0.00 19.45 18.44 1n8r n ALA 29 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 1n8r n VAL 30 N -1.35 0.00 -1.35 0.00 0.31 -0.86 -4.21 118.33 110.87 1n8r n VAL 30 Ca 0.07 -0.27 -0.42 0.00 -0.01 0.00 0.00 64.34 63.71 1n8r n VAL 30 Cb 0.33 1.01 -0.00 0.00 -0.91 0.00 0.00 33.84 34.27 1n8r n VAL 30 CO 0.00 0.00 0.00 1.21 -1.32 0.00 0.00 176.83 176.72 1n8r n GLU 31 N -1.17 0.16 -4.76 5.55 4.07 -1.03 -4.96 120.64 118.50 1n8r n GLU 31 Ca 0.02 0.06 -0.33 0.00 -0.06 0.00 0.00 57.16 56.85 1n8r n GLU 31 Cb 0.16 -1.14 -0.14 0.00 -0.06 0.00 0.00 31.44 30.26 1n8r n GLU 31 CO 0.00 0.00 0.00 -1.21 -0.06 0.00 0.00 177.13 175.86 1n8r s GLU 32 N -1.16 3.37 0.18 5.31 0.41 -1.26 -4.81 118.70 120.74 1n8r s GLU 32 Ca 0.61 -0.68 0.10 0.00 -0.41 0.00 0.00 54.97 54.59 1n8r s GLU 32 Cb -0.66 -2.64 -0.04 0.00 -1.78 0.00 0.00 34.13 29.01 1n8r s GLU 32 CO 0.61 0.23 -0.14 -0.06 -0.49 0.00 0.00 175.26 175.41 1n8r s PHE 33 N 0.31 2.54 0.08 1.61 0.40 -1.26 -5.13 117.98 116.52 1n8r s PHE 33 Ca -0.10 -0.26 0.03 0.00 -0.60 0.00 0.00 56.93 56.00 1n8r s PHE 33 Cb -0.16 -1.24 -0.04 0.00 0.51 0.00 0.00 43.02 42.09 1n8r s PHE 33 CO 0.05 0.51 0.07 -0.51 0.70 0.00 0.00 175.22 176.05 1n8r s ASP 34 N -2.78 5.50 0.08 1.36 1.01 -1.26 -5.05 116.67 115.52 1n8r s ASP 34 Ca 0.24 -0.02 -0.34 0.00 0.71 0.00 0.00 52.55 53.15 1n8r s ASP 34 Cb -0.08 -1.47 -0.13 0.00 1.01 0.00 0.00 42.92 42.25 1n8r s ASP 34 CO 0.14 0.18 1.71 0.47 0.21 0.00 0.00 175.17 177.88 1n8r n ASP 35 N 0.50 3.37 0.00 0.27 8.00 -1.26 -1.49 116.55 125.93 1n8r n ASP 35 Ca -0.09 1.03 0.00 0.00 0.71 0.00 0.00 54.79 56.45 1n8r n ASP 35 Cb 0.52 -1.43 0.00 0.00 -0.02 0.00 0.00 41.12 40.19 1n8r n ASP 35 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1n8r n GLY 36 N 3.85 2.33 3.75 0.44 0.00 0.37 -4.98 105.19 110.94 1n8r n GLY 36 Ca 0.19 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.86 1n8r n GLY 36 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1n8r s GLU 37 N -0.28 2.64 -0.16 1.61 2.02 -0.56 -4.61 118.70 119.36 1n8r s GLU 37 Ca 0.00 1.72 -0.13 0.00 0.02 0.00 0.00 54.97 56.58 1n8r s GLU 37 Cb 0.00 -1.90 -0.05 0.00 0.10 0.00 0.00 34.13 32.28 1n8r s GLU 37 CO 0.00 -1.44 0.26 0.15 0.02 0.00 0.00 175.26 174.25 1n8r s LYS 38 N -3.69 4.19 -0.01 1.61 -0.14 -1.26 -0.77 119.74 119.67 1n8r s LYS 38 Ca 0.74 0.04 0.02 0.00 -1.36 0.00 0.00 55.97 55.41 1n8r s LYS 38 Cb -0.28 -3.41 -0.00 0.00 -1.68 0.00 0.00 37.83 32.46 1n8r s LYS 38 CO 0.39 0.29 -0.06 0.14 -0.76 0.00 0.00 175.35 175.35 1n8r s VAL 39 N 0.32 0.50 -0.05 3.17 -7.23 -0.83 -2.01 120.40 114.27 1n8r s VAL 39 Ca 0.15 -0.24 -0.22 0.00 -1.81 0.00 0.00 61.98 59.86 1n8r s VAL 39 Cb -0.13 -0.44 -0.04 0.00 0.56 0.00 0.00 36.38 36.33 1n8r s VAL 39 CO 0.03 0.15 0.63 -1.00 -0.31 0.00 0.00 175.10 174.61 1n8r s HIS 40 N 0.03 3.61 -0.31 2.82 3.76 0.21 -1.80 115.29 123.61 1n8r s HIS 40 Ca 0.00 1.19 -0.18 0.00 -0.15 0.00 0.00 55.06 55.92 1n8r s HIS 40 Cb -0.04 -2.70 -0.01 0.00 1.11 0.00 0.00 32.58 30.93 1n8r s HIS 40 CO -0.00 0.19 0.52 -0.51 -0.85 0.00 0.00 174.74 174.09 1n8r s LEU 41 N 0.42 4.20 -0.18 0.89 1.02 -0.32 -2.05 118.68 122.65 1n8r s LEU 41 Ca 0.34 0.23 -0.08 0.00 0.02 0.00 0.00 54.13 54.64 1n8r s LEU 41 Cb -0.18 -2.63 0.07 0.00 0.02 0.00 0.00 46.19 43.48 1n8r s LEU 41 CO 0.17 -0.40 0.39 -0.75 0.02 0.00 0.00 176.35 175.78 1n8r s LYS 42 N 2.38 0.33 0.30 1.70 2.47 -0.70 -0.53 119.74 125.69 1n8r s LYS 42 Ca 0.20 0.88 -0.29 0.00 -1.56 0.00 0.00 55.97 55.21 1n8r s LYS 42 Cb -0.15 0.12 -0.10 0.00 -1.46 0.00 0.00 37.83 36.24 1n8r s LYS 42 CO 0.12 -0.21 1.14 0.42 0.16 0.00 0.00 175.35 176.97 1n8r s ILE 43 N 2.01 3.34 -0.30 5.43 1.01 -1.26 -4.41 121.20 127.01 1n8r s ILE 43 Ca -0.05 1.32 -0.20 0.00 0.00 0.00 0.00 60.65 61.72 1n8r s ILE 43 Cb -0.10 -3.82 -0.01 0.00 0.01 0.00 0.00 42.46 38.53 1n8r s ILE 43 CO -0.12 0.29 0.60 -0.62 0.00 0.00 0.00 174.94 175.09 1n8r s ASP 44 N -0.86 6.47 0.35 3.58 -1.08 -1.26 -4.93 116.67 118.94 1n8r s ASP 44 Ca 0.47 0.40 0.08 0.00 -0.52 0.00 0.00 52.55 52.98 1n8r s ASP 44 Cb -0.33 -2.32 0.80 0.00 -1.46 0.00 0.00 42.92 39.61 1n8r s ASP 44 CO 0.42 -0.45 1.88 -0.65 0.52 0.00 0.00 175.17 176.89 1n8r h PRO 45 N 8.19 0.69 0.00 4.34 0.11 -1.89 -1.96 132.00 141.48 1n8r h PRO 45 Ca -0.27 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.80 1n8r h PRO 45 Cb 1.12 -0.16 0.00 0.00 0.11 0.00 0.00 31.00 32.07 1n8r h PRO 45 CO 0.79 0.46 0.00 0.43 -0.21 0.00 0.00 178.00 179.47 1n8r n SER 46 N -4.54 0.50 -4.22 -2.05 7.64 -1.26 -4.63 113.62 105.06 1n8r n SER 46 Ca 0.16 0.58 -0.39 0.00 1.01 0.00 0.00 58.87 60.23 1n8r n SER 46 Cb 0.42 -0.70 -0.10 0.00 -1.01 0.00 0.00 64.21 62.82 1n8r n SER 46 CO 0.00 0.00 0.00 -0.69 -3.01 0.00 0.00 175.04 171.34 1n8r s VAL 47 N -3.14 3.98 0.14 0.44 1.01 -0.74 -4.72 120.40 117.37 1n8r s VAL 47 Ca 0.09 -1.65 -0.26 0.00 0.00 0.00 0.00 61.98 60.16 1n8r s VAL 47 Cb 0.12 -3.54 -0.02 0.00 0.00 0.00 0.00 36.38 32.94 1n8r s VAL 47 CO 0.47 -0.61 1.60 -0.65 0.00 0.00 0.00 175.10 175.91 1n8r h PRO 48 N 8.33 -0.39 -7.31 2.72 0.11 -1.82 -3.43 132.00 130.22 1n8r h PRO 48 Ca -0.20 0.03 -0.46 0.00 0.11 0.00 0.00 66.00 65.47 1n8r h PRO 48 Cb 1.07 0.09 0.10 0.00 0.11 0.00 0.00 31.00 32.37 1n8r h PRO 48 CO 0.77 -0.26 0.20 -0.80 -0.21 0.00 0.00 178.00 177.70 1n8r s ASN 49 N -4.94 4.16 0.00 -2.05 0.01 -1.26 -4.39 114.94 106.47 1n8r s ASN 49 Ca -0.15 -0.05 0.00 0.00 -0.71 0.00 0.00 52.86 51.95 1n8r s ASN 49 Cb 0.11 -0.32 0.00 0.00 0.41 0.00 0.00 41.25 41.45 1n8r s ASN 49 CO 0.66 -2.00 0.00 0.61 -1.51 0.00 0.00 177.10 174.86 1n8r n GLY 50 N -3.06 0.38 3.71 0.66 0.00 -1.26 -4.88 105.19 100.74 1n8r n GLY 50 Ca 0.13 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.85 1n8r n GLY 50 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1n8r s ARG 51 N -0.73 1.44 0.34 1.61 0.52 -1.26 -2.54 118.95 118.32 1n8r s ARG 51 Ca 0.00 1.24 0.04 0.00 -0.52 0.00 0.00 55.73 56.49 1n8r s ARG 51 Cb 0.00 -1.80 -0.06 0.00 0.52 0.00 0.00 34.95 33.62 1n8r s ARG 51 CO 0.00 -2.24 0.07 -0.59 0.02 0.00 0.00 175.30 172.56 1n8r s PHE 52 N -2.78 1.91 0.00 -0.53 -0.12 -1.26 -4.79 117.98 110.41 1n8r s PHE 52 Ca 0.64 -1.02 -0.30 0.00 -0.05 0.00 0.00 56.93 56.20 1n8r s PHE 52 Cb -0.20 -1.25 -0.07 0.00 -0.63 0.00 0.00 43.02 40.86 1n8r s PHE 52 CO 0.57 -0.05 1.81 -1.58 -0.05 0.00 0.00 175.22 175.92 1n8r s HIS 53 N -3.29 1.68 0.48 3.49 5.65 -1.26 -4.84 115.29 117.20 1n8r s HIS 53 Ca 0.34 -0.11 0.21 0.00 0.25 0.00 0.00 55.06 55.75 1n8r s HIS 53 Cb 0.07 -4.08 0.73 0.00 -1.18 0.00 0.00 32.58 28.13 1n8r s HIS 53 CO 0.15 -4.70 1.03 -2.30 -0.65 0.00 0.00 174.74 168.27 1n8r n PRO 54 N 7.17 0.01 0.26 2.88 -0.02 -1.26 -0.60 135.00 143.44 1n8r n PRO 54 Ca 0.18 0.81 0.13 0.00 -2.02 0.00 0.00 63.50 62.60 1n8r n PRO 54 Cb 0.42 -2.00 0.71 0.00 -0.02 0.00 0.00 33.50 32.61 1n8r n PRO 54 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1n8r h ARG 55 N 0.00 0.00 -0.02 -0.52 3.08 -1.88 -2.75 114.38 112.29 1n8r h ARG 55 Ca 0.40 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.45 1n8r h ARG 55 Cb 2.34 0.00 0.00 0.00 0.08 0.00 0.00 29.97 32.39 1n8r h ARG 55 CO -0.00 0.12 -0.07 1.19 -1.07 0.00 0.00 179.97 180.14 1n8r n PHE 56 N -3.55 0.00 -1.65 3.04 3.72 0.23 -4.90 117.46 114.34 1n8r n PHE 56 Ca -0.01 0.00 -0.45 0.00 -0.05 0.00 0.00 57.45 56.94 1n8r n PHE 56 Cb 0.26 -0.02 -0.02 0.00 -0.94 0.00 0.00 39.48 38.76 1n8r n PHE 56 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 176.76 173.24 1n8r n ASP 57 N 0.20 2.39 0.00 4.37 2.03 -1.04 -1.50 116.55 123.00 1n8r n ASP 57 Ca 0.16 1.16 0.00 0.00 0.52 0.00 0.00 54.79 56.63 1n8r n ASP 57 Cb 0.40 -1.39 0.00 0.00 -0.72 0.00 0.00 41.12 39.40 1n8r n ASP 57 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1n8r n GLY 58 N 1.75 2.80 3.69 0.27 0.00 0.31 -5.02 105.19 108.98 1n8r n GLY 58 Ca 0.10 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.80 1n8r n GLY 58 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1n8r s GLN 59 N -0.17 1.48 -0.28 1.61 -1.52 -0.56 -4.76 119.66 115.46 1n8r s GLN 59 Ca 0.00 1.67 -0.02 0.00 -1.95 0.00 0.00 55.36 55.07 1n8r s GLN 59 Cb 0.00 -1.77 0.09 0.00 -0.22 0.00 0.00 33.01 31.11 1n8r s GLN 59 CO 0.00 -2.32 0.08 0.99 -0.25 0.00 0.00 175.29 173.80 1n8r s THR 60 N -2.33 0.71 0.00 -0.19 2.01 -1.26 -1.18 115.64 113.40 1n8r s THR 60 Ca 0.71 -1.12 0.00 0.00 0.31 0.00 0.00 61.69 61.58 1n8r s THR 60 Cb -0.26 -1.44 0.00 0.00 0.01 0.00 0.00 72.50 70.80 1n8r s THR 60 CO 0.53 -0.55 0.00 0.61 -0.69 0.00 0.00 174.62 174.51 1n8r n GLY 61 N 4.93 3.76 2.99 4.40 0.00 -0.74 -4.87 105.19 115.66 1n8r n GLY 61 Ca -0.04 -2.06 -0.28 0.00 0.00 0.00 0.00 46.02 43.63 1n8r n GLY 61 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1n8r s THR 62 N 1.34 1.36 0.05 2.61 2.01 -0.59 -1.97 115.64 120.45 1n8r s THR 62 Ca 0.00 -0.51 -0.30 0.00 0.31 0.00 0.00 61.69 61.18 1n8r s THR 62 Cb 0.00 -1.29 -0.08 0.00 0.01 0.00 0.00 72.50 71.13 1n8r s THR 62 CO 0.00 0.42 1.75 -0.69 -0.69 0.00 0.00 174.62 175.41 1n8r s VAL 63 N 1.43 3.02 -0.46 3.82 1.01 0.05 -1.64 120.40 127.63 1n8r s VAL 63 Ca 0.02 0.34 0.07 0.00 0.00 0.00 0.00 61.98 62.41 1n8r s VAL 63 Cb -0.13 -3.22 0.23 0.00 0.00 0.00 0.00 36.38 33.25 1n8r s VAL 63 CO -0.08 -0.01 0.52 -0.62 0.00 0.00 0.00 175.10 174.91 1n8r n GLU 64 N 6.26 1.00 0.00 2.72 -0.58 -0.44 0.14 120.64 129.74 1n8r n GLU 64 Ca 0.17 -3.56 0.00 0.00 -0.42 0.00 0.00 57.16 53.36 1n8r n GLU 64 Cb 0.40 -1.57 0.00 0.00 -0.57 0.00 0.00 31.44 29.70 1n8r n GLU 64 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1n8r n GLY 65 N 1.66 -0.32 3.35 0.62 0.00 -1.26 -4.74 105.19 104.50 1n8r n GLY 65 Ca 0.24 -1.73 -0.19 0.00 0.00 0.00 0.00 46.02 44.35 1n8r n GLY 65 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1n8r s LYS 66 N -2.20 1.60 -0.31 1.61 -2.85 -1.26 -1.97 119.74 114.35 1n8r s LYS 66 Ca 0.00 -1.91 -0.03 0.00 -1.00 0.00 0.00 55.97 53.03 1n8r s LYS 66 Cb 0.00 -0.17 0.11 0.00 -2.06 0.00 0.00 37.83 35.70 1n8r s LYS 66 CO 0.00 -0.43 0.14 -1.14 0.10 0.00 0.00 175.35 174.02 1n8r s GLN 67 N -3.83 0.37 4.93 1.78 0.74 0.13 -4.82 119.66 118.96 1n8r s GLN 67 Ca 0.35 -0.78 0.00 0.00 0.05 0.00 0.00 55.36 54.98 1n8r s GLN 67 Cb 0.05 -1.37 0.00 0.00 1.10 0.00 0.00 33.01 32.79 1n8r s GLN 67 CO 0.17 -1.04 0.00 0.41 -0.55 0.00 0.00 175.29 174.28 1n8r n GLY 68 N 4.97 0.32 0.09 2.59 0.00 -1.26 -2.68 105.19 109.22 1n8r n GLY 68 Ca -0.02 -0.83 0.11 0.00 0.00 0.00 0.00 46.02 45.28 1n8r n GLY 68 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1n8r n ASP 69 N 5.43 0.70 -4.77 1.61 8.00 -1.26 -4.89 116.55 121.36 1n8r n ASP 69 Ca 0.00 0.23 -0.34 0.00 0.71 0.00 0.00 54.79 55.39 1n8r n ASP 69 Cb 0.00 0.70 0.02 0.00 -0.02 0.00 0.00 41.12 41.82 1n8r n ASP 69 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1n8r s ALA 70 N -3.37 2.59 0.12 2.24 0.00 -1.09 -4.76 121.76 117.50 1n8r s ALA 70 Ca -0.01 0.72 0.03 0.00 0.00 0.00 0.00 51.96 52.69 1n8r s ALA 70 Cb 0.11 -3.35 -0.04 0.00 0.00 0.00 0.00 23.12 19.84 1n8r s ALA 70 CO 0.81 -1.00 0.17 0.71 0.00 0.00 0.00 175.76 176.45 1n8r s TYR 71 N -2.00 3.30 -0.39 0.00 1.51 0.35 0.19 117.35 120.31 1n8r s TYR 71 Ca 0.70 0.09 -0.09 0.00 -1.01 0.00 0.00 57.07 56.77 1n8r s TYR 71 Cb -0.23 -1.62 0.06 0.00 -0.11 0.00 0.00 41.96 40.06 1n8r s TYR 71 CO 0.33 0.53 0.20 0.15 -1.11 0.00 0.00 175.55 175.66 1n8r s LYS 72 N -2.83 2.65 -0.17 -0.62 1.02 -0.83 0.10 119.74 119.06 1n8r s LYS 72 Ca 0.32 -1.30 -0.03 0.00 0.02 0.00 0.00 55.97 54.98 1n8r s LYS 72 Cb -0.11 -3.68 -0.02 0.00 -0.52 0.00 0.00 37.83 33.50 1n8r s LYS 72 CO 0.25 -0.82 -0.05 0.08 -0.92 0.00 0.00 175.35 173.89 1n8r s VAL 73 N 1.45 3.62 0.00 3.17 1.01 0.04 -1.32 120.40 128.37 1n8r s VAL 73 Ca 0.02 -0.44 -0.23 0.00 0.00 0.00 0.00 61.98 61.32 1n8r s VAL 73 Cb -0.21 -2.59 -0.05 0.00 0.00 0.00 0.00 36.38 33.53 1n8r s VAL 73 CO 0.03 0.48 0.70 -1.81 0.00 0.00 0.00 175.10 174.50 1n8r s ASP 74 N 0.64 7.09 0.37 3.32 1.01 -0.65 0.86 116.67 129.31 1n8r s ASP 74 Ca -0.03 1.30 0.05 0.00 0.71 0.00 0.00 52.55 54.58 1n8r s ASP 74 Cb -0.15 -2.42 -0.03 0.00 1.01 0.00 0.00 42.92 41.33 1n8r s ASP 74 CO 0.02 0.01 0.20 0.27 0.21 0.00 0.00 175.17 175.89 1n8r s ILE 75 N 0.12 0.28 -0.20 0.77 -4.36 -0.24 -1.54 121.20 116.03 1n8r s ILE 75 Ca 0.36 -2.00 -0.02 0.00 -0.26 0.00 0.00 60.65 58.73 1n8r s ILE 75 Cb -0.19 -2.40 0.06 0.00 1.25 0.00 0.00 42.46 41.18 1n8r s ILE 75 CO 0.20 0.00 0.02 -0.69 0.24 0.00 0.00 174.94 174.71 1n8r s VAL 76 N -3.32 0.71 -0.43 8.37 1.01 -1.26 -1.19 120.40 124.28 1n8r s VAL 76 Ca 0.31 -0.66 -0.25 0.00 0.00 0.00 0.00 61.98 61.39 1n8r s VAL 76 Cb 0.02 -1.16 0.02 0.00 0.00 0.00 0.00 36.38 35.27 1n8r s VAL 76 CO 0.21 -0.17 0.89 -0.62 0.00 0.00 0.00 175.10 175.40 1n8r s ASP 77 N 1.78 6.53 1.12 3.32 -1.08 0.34 -4.77 116.67 123.90 1n8r s ASP 77 Ca -0.02 0.21 0.00 0.00 -0.52 0.00 0.00 52.55 52.22 1n8r s ASP 77 Cb -0.17 -2.44 0.00 0.00 -1.46 0.00 0.00 42.92 38.85 1n8r s ASP 77 CO -0.08 -0.95 0.00 0.61 0.52 0.00 0.00 175.17 175.27 1n8r n GLY 78 N 4.78 0.60 0.10 2.66 0.00 -1.26 0.13 105.19 112.21 1n8r n GLY 78 Ca 0.05 0.61 0.01 0.00 0.00 0.00 0.00 46.02 46.70 1n8r n GLY 78 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1n8r n GLY 79 N 0.00 0.30 3.69 -0.02 0.00 -1.26 -5.01 105.19 102.89 1n8r n GLY 79 Ca 0.00 -0.07 -0.35 0.00 0.00 0.00 0.00 46.02 45.60 1n8r n GLY 79 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1n8r s LYS 80 N -0.49 3.76 0.06 1.61 2.20 0.36 -5.07 119.74 122.18 1n8r s LYS 80 Ca 0.03 -0.31 -0.30 0.00 -0.36 0.00 0.00 55.97 55.03 1n8r s LYS 80 Cb 0.02 -3.16 -0.05 0.00 -1.51 0.00 0.00 37.83 33.13 1n8r s LYS 80 CO 0.03 0.42 1.07 -2.00 -0.36 0.00 0.00 175.35 174.51 1n8r s GLU 81 N -0.05 4.54 0.12 4.03 2.12 -1.26 0.13 118.70 128.33 1n8r s GLU 81 Ca 0.07 1.58 0.01 0.00 0.36 0.00 0.00 54.97 56.99 1n8r s GLU 81 Cb -0.12 -3.39 -0.04 0.00 0.26 0.00 0.00 34.13 30.84 1n8r s GLU 81 CO 0.01 -0.06 -0.03 0.15 -0.54 0.00 0.00 175.26 174.79 1n8r s LYS 82 N 0.69 0.91 -0.11 4.30 1.02 -0.33 -4.90 119.74 121.31 1n8r s LYS 82 Ca 0.53 -1.40 0.03 0.00 0.02 0.00 0.00 55.97 55.15 1n8r s LYS 82 Cb -0.25 -0.13 0.01 0.00 -0.52 0.00 0.00 37.83 36.94 1n8r s LYS 82 CO 0.30 -0.09 -0.21 0.99 -0.92 0.00 0.00 175.35 175.42 1n8r s THR 83 N -3.72 1.87 -0.21 2.17 2.01 -1.26 -1.08 115.64 115.42 1n8r s THR 83 Ca 0.17 -0.89 -0.04 0.00 0.31 0.00 0.00 61.69 61.24 1n8r s THR 83 Cb 0.06 -1.65 -0.02 0.00 0.01 0.00 0.00 72.50 70.90 1n8r s THR 83 CO -0.02 0.52 -0.02 -0.63 -0.69 0.00 0.00 174.62 173.77 1n8r s ILE 84 N 0.67 3.64 -0.62 1.82 1.01 0.25 -4.91 121.20 123.07 1n8r s ILE 84 Ca -0.12 -0.41 -0.26 0.00 0.00 0.00 0.00 60.65 59.86 1n8r s ILE 84 Cb -0.16 -2.65 0.04 0.00 0.01 0.00 0.00 42.46 39.70 1n8r s ILE 84 CO 0.02 0.42 1.11 -0.63 0.00 0.00 0.00 174.94 175.87 1n8r s ILE 85 N 1.24 4.09 0.04 2.92 -1.09 -1.26 -0.78 121.20 126.37 1n8r s ILE 85 Ca 0.03 0.46 0.02 0.00 -2.23 0.00 0.00 60.65 58.92 1n8r s ILE 85 Cb -0.14 -4.71 -0.02 0.00 -1.58 0.00 0.00 42.46 36.00 1n8r s ILE 85 CO -0.00 -1.41 -0.07 0.54 -1.23 0.00 0.00 174.94 172.77 1n8r s VAL 86 N 4.73 0.45 0.52 2.92 0.11 0.11 -4.58 120.40 124.66 1n8r s VAL 86 Ca 0.35 -1.11 -0.00 0.00 -2.93 0.00 0.00 61.98 58.29 1n8r s VAL 86 Cb -0.10 -0.61 0.01 0.00 -1.53 0.00 0.00 36.38 34.15 1n8r s VAL 86 CO 0.19 -0.45 0.75 0.42 -3.33 0.00 0.00 175.10 172.69 1n8r s THR 87 N -1.57 3.40 0.18 5.04 -4.23 -1.05 0.13 115.64 117.53 1n8r s THR 87 Ca -0.10 -0.49 -0.13 0.00 -1.18 0.00 0.00 61.69 59.80 1n8r s THR 87 Cb -0.09 -3.28 0.08 0.00 1.34 0.00 0.00 72.50 70.55 1n8r s THR 87 CO -0.00 -0.21 1.79 0.00 -0.54 0.00 0.00 174.62 175.65 1n8r h ALA 88 N 0.16 0.65 -1.07 3.99 0.00 -1.84 -2.48 119.26 118.67 1n8r h ALA 88 Ca -0.44 0.02 0.31 0.00 0.00 0.00 0.00 54.91 54.80 1n8r h ALA 88 Cb 1.27 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.94 1n8r h ALA 88 CO 0.56 -0.08 1.12 0.00 0.00 0.00 0.00 179.25 180.85 1n8r n ALA 89 N -2.33 1.03 -0.73 0.00 0.00 -1.21 0.12 120.51 117.39 1n8r n ALA 89 Ca 0.04 0.35 0.07 0.00 0.00 0.00 0.00 53.44 53.91 1n8r n ALA 89 Cb 0.13 -0.62 0.16 0.00 0.00 0.00 0.00 19.45 19.13 1n8r n ALA 89 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1n8r n HIS 90 N -3.14 0.42 -4.30 0.00 -0.00 -0.94 -4.51 115.22 102.76 1n8r n HIS 90 Ca 0.24 -0.80 -0.23 0.00 -0.00 0.00 0.00 57.72 56.93 1n8r n HIS 90 Cb 1.44 -0.18 -0.12 0.00 -0.00 0.00 0.00 29.99 31.14 1n8r n HIS 90 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 1n8r s LEU 91 N -2.27 2.35 0.01 2.41 1.43 0.33 -1.73 118.68 121.22 1n8r s LEU 91 Ca 0.29 -0.76 0.01 0.00 -1.03 0.00 0.00 54.13 52.65 1n8r s LEU 91 Cb 0.23 -0.86 -0.01 0.00 0.03 0.00 0.00 46.19 45.58 1n8r s LEU 91 CO 0.07 0.02 -0.04 -0.13 0.23 0.00 0.00 176.35 176.50 1n8r s ARG 92 N -2.26 0.30 0.18 1.70 1.81 -0.87 -4.96 118.95 114.85 1n8r s ARG 92 Ca 0.10 -0.39 -0.30 0.00 -1.72 0.00 0.00 55.73 53.42 1n8r s ARG 92 Cb -0.08 -0.12 -0.08 0.00 -0.45 0.00 0.00 34.95 34.22 1n8r s ARG 92 CO 0.05 0.02 1.11 1.03 -0.68 0.00 0.00 175.30 176.84 1n8r s ARG 93 N -0.81 4.58 0.41 3.54 0.52 -1.26 -0.62 118.95 125.31 1n8r s ARG 93 Ca -0.07 1.74 -0.23 0.00 -0.52 0.00 0.00 55.73 56.66 1n8r s ARG 93 Cb -0.06 -3.27 -0.09 0.00 0.52 0.00 0.00 34.95 32.05 1n8r s ARG 93 CO -0.00 0.05 1.01 -1.14 0.02 0.00 0.00 175.30 175.24 1n8r s GLN 94 N -0.36 4.16 0.00 3.54 0.74 -0.85 -4.82 119.66 122.07 1n8r s GLN 94 Ca 0.50 1.37 0.00 0.00 0.05 0.00 0.00 55.36 57.28 1n8r s GLN 94 Cb -0.30 -2.41 0.00 0.00 1.10 0.00 0.00 33.01 31.40 1n8r s GLN 94 CO 0.35 -0.12 0.00 0.39 -0.55 0.00 0.00 175.29 175.37