#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jie s VAL 2 N 0.00 4.55 -0.07 1.12 1.01 -1.26 -5.01 120.40 120.73 1jie s VAL 2 Ca 0.00 1.86 -0.20 0.00 0.00 0.00 0.00 61.98 63.64 1jie s VAL 2 Cb 0.00 -4.20 -0.04 0.00 0.00 0.00 0.00 36.38 32.14 1jie s VAL 2 CO 0.00 -0.12 0.56 -0.54 0.00 0.00 0.00 175.10 175.00 1jie s LYS 3 N 2.96 4.34 -0.41 2.72 3.01 -1.26 -5.06 119.74 126.05 1jie s LYS 3 Ca 0.49 0.63 -0.18 0.00 -1.01 0.00 0.00 55.97 55.90 1jie s LYS 3 Cb -0.18 -3.41 0.01 0.00 -1.01 0.00 0.00 37.83 33.24 1jie s LYS 3 CO 0.12 0.21 0.46 -0.06 0.51 0.00 0.00 175.35 176.59 1jie s PHE 4 N 0.40 3.16 -0.03 3.18 0.40 -1.26 -4.98 117.98 118.86 1jie s PHE 4 Ca 0.30 -0.23 0.05 0.00 -0.60 0.00 0.00 56.93 56.45 1jie s PHE 4 Cb -0.17 -2.93 -0.24 0.00 0.51 0.00 0.00 43.02 40.19 1jie s PHE 4 CO 0.14 -0.67 0.73 -0.07 0.70 0.00 0.00 175.22 176.05 1jie h LEU 5 N 9.11 0.16 -7.14 -0.37 3.38 -2.05 -3.49 115.31 114.90 1jie h LEU 5 Ca -0.27 -0.28 0.25 0.00 0.09 0.00 0.00 57.88 57.66 1jie h LEU 5 Cb 1.11 -0.05 -0.15 0.00 0.09 0.00 0.00 40.66 41.66 1jie h LEU 5 CO 0.79 1.25 0.74 -0.83 0.09 0.00 0.00 178.44 180.48 1jie s GLY 6 N -5.10 -0.35 0.02 0.83 0.00 -1.26 -5.17 107.32 96.28 1jie s GLY 6 Ca -0.08 1.08 0.05 0.00 0.00 0.00 0.00 44.72 45.77 1jie s GLY 6 CO 0.82 0.32 -0.15 0.00 0.00 0.00 0.00 173.10 174.10 1jie s ALA 7 N -2.61 1.21 -0.33 3.20 0.00 -1.26 -5.12 121.76 116.86 1jie s ALA 7 Ca 0.10 -0.74 0.03 0.00 0.00 0.00 0.00 51.96 51.35 1jie s ALA 7 Cb 0.01 -0.25 0.09 0.00 0.00 0.00 0.00 23.12 22.97 1jie s ALA 7 CO -0.04 0.26 0.03 0.08 0.00 0.00 0.00 175.76 176.09 1jie s VAL 8 N -0.60 2.40 0.76 0.00 1.01 -1.26 -4.72 120.40 117.98 1jie s VAL 8 Ca 0.04 -2.11 -0.13 0.00 0.00 0.00 0.00 61.98 59.77 1jie s VAL 8 Cb -0.07 -2.66 0.05 0.00 0.00 0.00 0.00 36.38 33.71 1jie s VAL 8 CO 0.00 -0.46 1.16 -2.84 0.00 0.00 0.00 175.10 172.96 1jie s PRO 9 N 0.99 2.09 -0.26 2.72 0.02 -1.26 -4.77 135.00 134.53 1jie s PRO 9 Ca 0.05 1.55 0.02 0.00 0.02 0.00 0.00 61.00 62.64 1jie s PRO 9 Cb -0.20 -1.85 0.05 0.00 0.02 0.00 0.00 34.50 32.53 1jie s PRO 9 CO -0.07 -1.83 -0.10 0.08 -0.33 0.00 0.00 177.00 174.76 1jie s VAL 10 N -2.33 2.33 0.51 3.83 1.01 -1.26 -1.32 120.40 123.17 1jie s VAL 10 Ca 0.69 -1.50 -0.16 0.00 0.00 0.00 0.00 61.98 61.01 1jie s VAL 10 Cb -0.24 -2.32 -0.08 0.00 0.00 0.00 0.00 36.38 33.74 1jie s VAL 10 CO 0.48 0.02 0.97 -0.76 0.00 0.00 0.00 175.10 175.82 1jie s LEU 11 N 1.15 3.62 0.21 3.92 1.43 -0.16 -4.89 118.68 123.97 1jie s LEU 11 Ca -0.07 1.53 0.11 0.00 -1.03 0.00 0.00 54.13 54.67 1jie s LEU 11 Cb -0.19 -4.47 -0.05 0.00 0.03 0.00 0.00 46.19 41.51 1jie s LEU 11 CO -0.05 -0.58 -0.21 0.42 0.23 0.00 0.00 176.35 176.15 1jie s THR 12 N -2.63 2.25 -0.17 5.49 -4.23 -1.26 -0.81 115.64 114.29 1jie s THR 12 Ca 0.58 -2.13 -0.28 0.00 -1.18 0.00 0.00 61.69 58.69 1jie s THR 12 Cb -0.10 -2.11 0.07 0.00 1.34 0.00 0.00 72.50 71.70 1jie s THR 12 CO 0.32 -0.26 0.71 0.00 -0.54 0.00 0.00 174.62 174.85 1jie s ALA 13 N -2.05 -1.78 0.17 3.99 0.00 -0.77 -4.72 121.76 116.60 1jie s ALA 13 Ca 0.22 1.69 0.02 0.00 0.00 0.00 0.00 51.96 53.89 1jie s ALA 13 Cb -0.06 -0.62 0.00 0.00 0.00 0.00 0.00 23.12 22.44 1jie s ALA 13 CO 0.10 -0.35 1.38 0.28 0.00 0.00 0.00 175.76 177.17 1jie h VAL 14 N 3.51 1.48 -3.16 0.00 2.07 -1.88 -0.40 116.25 117.88 1jie h VAL 14 Ca -0.28 -2.56 -0.63 0.00 0.82 0.00 0.00 66.70 64.05 1jie h VAL 14 Cb 1.15 2.43 -0.41 0.00 -1.52 0.00 0.00 31.29 32.94 1jie h VAL 14 CO 0.21 0.75 -0.65 -0.62 0.02 0.00 0.00 177.57 177.28 1jie s ASP 15 N -6.94 4.18 0.08 0.57 -1.08 -1.26 -4.75 116.67 107.47 1jie s ASP 15 Ca -0.03 -3.20 -0.24 0.00 -0.52 0.00 0.00 52.55 48.56 1jie s ASP 15 Cb 0.10 -1.45 -0.15 0.00 -1.46 0.00 0.00 42.92 39.95 1jie s ASP 15 CO 0.83 -0.19 1.70 0.58 0.52 0.00 0.00 175.17 178.61 1jie h VAL 16 N 5.06 1.00 -0.79 1.11 2.07 -1.79 -2.46 116.25 120.45 1jie h VAL 16 Ca 0.02 -0.08 0.07 0.00 0.82 0.00 0.00 66.70 67.54 1jie h VAL 16 Cb 0.86 1.05 -0.05 0.00 -1.52 0.00 0.00 31.29 31.63 1jie h VAL 16 CO 0.64 0.02 0.51 -0.65 0.02 0.00 0.00 177.57 178.11 1jie h PRO 17 N -0.07 0.80 -0.27 1.57 0.11 -1.85 0.78 132.00 133.07 1jie h PRO 17 Ca -0.00 -0.05 -0.15 0.00 0.11 0.00 0.00 66.00 65.90 1jie h PRO 17 Cb 0.06 -0.18 -0.01 0.00 0.11 0.00 0.00 31.00 30.98 1jie h PRO 17 CO 0.01 0.53 -0.46 0.00 -0.21 0.00 0.00 178.00 177.87 1jie h ALA 18 N 1.58 0.68 -0.20 -0.75 0.00 -1.96 -1.11 119.26 117.51 1jie h ALA 18 Ca 0.34 -0.47 -0.16 0.00 0.00 0.00 0.00 54.91 54.62 1jie h ALA 18 Cb 0.28 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 1jie h ALA 18 CO -0.12 0.67 -0.52 -0.97 0.00 0.00 0.00 179.25 178.31 1jie h ASN 19 N 0.57 0.64 -0.91 0.00 -1.24 -0.87 -2.69 115.58 111.08 1jie h ASN 19 Ca 0.03 -0.33 0.02 0.00 0.71 0.00 0.00 56.30 56.73 1jie h ASN 19 Cb 1.01 -0.18 -0.05 0.00 0.73 0.00 0.00 38.32 39.83 1jie h ASN 19 CO 0.10 1.04 0.60 0.58 -1.29 0.00 0.00 177.43 178.46 1jie h VAL 20 N 0.45 1.21 -0.03 2.57 2.07 -0.80 -2.54 116.25 119.19 1jie h VAL 20 Ca 0.01 -0.41 -0.03 0.00 0.82 0.00 0.00 66.70 67.09 1jie h VAL 20 Cb 1.06 -0.10 -0.01 0.00 -1.52 0.00 0.00 31.29 30.73 1jie h VAL 20 CO 0.10 0.22 -0.14 0.28 0.02 0.00 0.00 177.57 178.05 1jie h SER 21 N 1.20 0.03 -0.20 0.57 0.02 -0.87 -2.24 113.55 112.06 1jie h SER 21 Ca 0.34 -0.01 -0.08 0.00 -0.84 0.00 0.00 61.79 61.21 1jie h SER 21 Cb -0.09 -0.01 -0.00 0.00 0.14 0.00 0.00 62.40 62.43 1jie h SER 21 CO -0.09 0.18 -0.17 0.15 -1.14 0.00 0.00 176.83 175.77 1jie h PHE 22 N 0.04 0.56 -0.23 3.45 3.57 -1.26 0.86 116.94 123.92 1jie h PHE 22 Ca 0.01 -0.16 -0.04 0.00 3.53 0.00 0.00 57.97 61.31 1jie h PHE 22 Cb 0.28 -0.12 -0.01 0.00 2.79 0.00 0.00 35.95 38.89 1jie h PHE 22 CO 0.00 0.81 -0.04 -1.49 -2.23 0.00 0.00 178.31 175.36 1jie h TRP 23 N 0.15 0.36 0.00 0.41 4.06 -1.19 -1.54 115.95 118.20 1jie h TRP 23 Ca 0.04 -0.03 0.00 0.00 2.06 0.00 0.00 58.89 60.96 1jie h TRP 23 Cb 0.70 -0.11 0.00 0.00 -1.00 0.00 0.00 29.16 28.75 1jie h TRP 23 CO 0.08 0.40 -0.30 0.28 -3.56 0.00 0.00 178.44 175.33 1jie h VAL 24 N 0.34 0.00 -0.05 1.49 2.07 -1.40 0.73 116.25 119.44 1jie h VAL 24 Ca 0.08 -0.95 -0.20 0.00 0.82 0.00 0.00 66.70 66.44 1jie h VAL 24 Cb 0.30 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 30.06 1jie h VAL 24 CO 0.01 0.00 -0.82 0.44 0.02 0.00 0.00 177.57 177.22 1jie h ASP 25 N -0.95 0.50 0.00 0.57 3.32 -0.92 -2.07 116.42 116.87 1jie h ASP 25 Ca 0.00 -0.36 -0.35 0.00 0.02 0.00 0.00 57.03 56.34 1jie h ASP 25 Cb 0.30 -0.15 -0.05 0.00 0.22 0.00 0.00 39.33 39.65 1jie h ASP 25 CO 0.00 1.12 -1.92 0.41 -1.72 0.00 0.00 179.24 177.14 1jie n THR 26 N -3.79 1.54 1.27 0.35 -1.04 -0.67 -4.50 114.28 107.44 1jie n THR 26 Ca -0.05 -0.22 0.13 0.00 -2.04 0.00 0.00 64.05 61.87 1jie n THR 26 Cb 0.76 -1.95 0.36 0.00 -1.82 0.00 0.00 70.33 67.69 1jie n THR 26 CO 0.00 0.00 0.00 0.18 -0.64 0.00 0.00 175.07 174.61 1jie n LEU 27 N -4.31 1.35 0.00 -4.42 4.77 -0.68 -4.95 117.00 108.76 1jie n LEU 27 Ca -0.43 -0.41 0.00 0.00 -0.03 0.00 0.00 56.01 55.13 1jie n LEU 27 Cb 0.79 -0.07 0.00 0.00 -2.33 0.00 0.00 43.42 41.81 1jie n LEU 27 CO 0.12 0.24 0.00 0.61 -1.33 0.00 0.00 177.39 177.03 1jie n GLY 28 N 1.31 0.45 3.83 -0.72 0.00 -0.78 -4.94 105.19 104.34 1jie n GLY 28 Ca 0.14 -0.86 -0.29 0.00 0.00 0.00 0.00 46.02 45.01 1jie n GLY 28 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1jie s PHE 29 N -2.00 2.37 -0.01 1.61 0.40 0.25 -4.92 117.98 115.67 1jie s PHE 29 Ca 0.00 0.71 0.02 0.00 -0.60 0.00 0.00 56.93 57.06 1jie s PHE 29 Cb 0.00 -3.55 -0.03 0.00 0.51 0.00 0.00 43.02 39.95 1jie s PHE 29 CO 0.00 -2.33 -0.04 -1.21 0.70 0.00 0.00 175.22 172.34 1jie s GLU 30 N -5.48 2.69 -0.10 0.44 2.02 -0.20 -4.29 118.70 113.78 1jie s GLU 30 Ca 0.65 -0.64 -0.25 0.00 0.02 0.00 0.00 54.97 54.75 1jie s GLU 30 Cb -0.11 -2.59 -0.03 0.00 0.10 0.00 0.00 34.13 31.49 1jie s GLU 30 CO 0.52 0.62 0.79 0.21 0.02 0.00 0.00 175.26 177.43 1jie s LYS 31 N -1.39 4.40 -0.12 1.61 2.20 -1.26 -1.05 119.74 124.13 1jie s LYS 31 Ca 0.17 1.01 -0.08 0.00 -0.36 0.00 0.00 55.97 56.71 1jie s LYS 31 Cb -0.11 -3.50 -0.07 0.00 -1.51 0.00 0.00 37.83 32.64 1jie s LYS 31 CO 0.08 -0.10 0.13 -0.44 -0.36 0.00 0.00 175.35 174.66 1jie h ASP 32 N 6.99 0.00 -5.00 1.43 3.32 -1.16 -3.48 116.42 118.52 1jie h ASP 32 Ca -0.37 -0.22 0.03 0.00 0.02 0.00 0.00 57.03 56.49 1jie h ASP 32 Cb 1.18 0.00 -0.09 0.00 0.22 0.00 0.00 39.33 40.64 1jie h ASP 32 CO 0.78 0.70 0.23 0.72 -1.72 0.00 0.00 179.24 179.95 1jie s PHE 33 N -1.84 -0.36 0.00 4.55 -0.12 -1.22 -4.99 117.98 114.00 1jie s PHE 33 Ca -0.08 0.04 0.00 0.00 -0.05 0.00 0.00 56.93 56.84 1jie s PHE 33 Cb 0.00 0.63 0.00 0.00 -0.63 0.00 0.00 43.02 43.02 1jie s PHE 33 CO 0.20 -1.03 0.00 0.41 -0.05 0.00 0.00 175.22 174.76 1jie n GLY 34 N -0.42 3.55 0.00 1.99 0.00 -1.26 -0.88 105.19 108.17 1jie n GLY 34 Ca -0.11 -0.82 0.00 0.00 0.00 0.00 0.00 46.02 45.10 1jie n GLY 34 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1jie n ASP 35 N 0.00 0.36 0.07 1.61 5.68 -0.54 -4.95 116.55 118.78 1jie n ASP 35 Ca 0.00 0.00 0.12 0.00 -0.50 0.00 0.00 54.79 54.41 1jie n ASP 35 Cb 0.00 0.00 0.19 0.00 -1.14 0.00 0.00 41.12 40.17 1jie n ASP 35 CO 0.00 0.00 0.00 0.03 -1.33 0.00 0.00 177.20 175.90 1jie h ARG 36 N 0.00 0.00 0.00 0.11 3.08 -2.00 -3.36 114.38 112.21 1jie h ARG 36 Ca 0.00 0.00 -0.20 0.00 0.07 0.00 0.00 59.98 59.85 1jie h ARG 36 Cb 0.00 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 30.01 1jie h ARG 36 CO 0.00 0.00 -2.21 -0.25 -1.07 0.00 0.00 179.97 176.44 1jie n ASP 37 N -2.15 0.01 -3.64 7.04 8.00 -1.26 -4.49 116.55 120.07 1jie n ASP 37 Ca 0.03 0.00 -0.08 0.00 0.71 0.00 0.00 54.79 55.46 1jie n ASP 37 Cb 0.44 1.45 -0.07 0.00 -0.02 0.00 0.00 41.12 42.92 1jie n ASP 37 CO 0.00 0.00 0.00 0.12 -0.39 0.00 0.00 177.20 176.93 1jie s PHE 38 N -2.95 -0.74 0.08 1.24 5.36 -1.26 -1.01 117.98 118.69 1jie s PHE 38 Ca -0.09 1.61 -0.03 0.00 -0.96 0.00 0.00 56.93 57.46 1jie s PHE 38 Cb 0.10 0.42 -0.03 0.00 -0.34 0.00 0.00 43.02 43.17 1jie s PHE 38 CO 0.86 -0.36 0.05 0.00 -1.46 0.00 0.00 175.22 174.31 1jie s ALA 39 N 0.98 0.38 -0.05 11.12 0.00 -0.16 -1.47 121.76 132.56 1jie s ALA 39 Ca -0.05 -1.11 0.02 0.00 0.00 0.00 0.00 51.96 50.83 1jie s ALA 39 Cb -0.05 0.46 0.01 0.00 0.00 0.00 0.00 23.12 23.55 1jie s ALA 39 CO -0.11 -0.44 -0.09 0.20 0.00 0.00 0.00 175.76 175.32 1jie s GLY 40 N -2.93 0.60 0.27 0.00 0.00 -0.06 -0.45 107.32 104.75 1jie s GLY 40 Ca 0.10 -0.26 0.06 0.00 0.00 0.00 0.00 44.72 44.63 1jie s GLY 40 CO -0.07 0.18 -0.06 -1.34 0.00 0.00 0.00 173.10 171.81 1jie s VAL 41 N 0.64 1.56 0.02 1.40 -7.23 -0.11 -0.56 120.40 116.11 1jie s VAL 41 Ca -0.11 -2.12 -0.22 0.00 -1.81 0.00 0.00 61.98 57.72 1jie s VAL 41 Cb -0.14 -2.41 0.05 0.00 0.56 0.00 0.00 36.38 34.44 1jie s VAL 41 CO 0.02 -0.32 0.50 -0.60 -0.31 0.00 0.00 175.10 174.39 1jie s ARG 42 N -3.74 0.97 -0.15 4.82 3.52 -0.21 -1.20 118.95 122.94 1jie s ARG 42 Ca 0.29 -0.16 -0.06 0.00 -0.13 0.00 0.00 55.73 55.66 1jie s ARG 42 Cb 0.04 0.44 0.07 0.00 -1.56 0.00 0.00 34.95 33.94 1jie s ARG 42 CO 0.11 -0.33 0.34 0.50 -0.81 0.00 0.00 175.30 175.11 1jie s ARG 43 N -2.06 0.26 5.09 5.12 3.52 -0.56 -1.03 118.95 129.28 1jie s ARG 43 Ca -0.07 0.81 0.00 0.00 -0.13 0.00 0.00 55.73 56.33 1jie s ARG 43 Cb -0.01 0.06 0.00 0.00 -1.56 0.00 0.00 34.95 33.44 1jie s ARG 43 CO 0.01 -0.23 0.00 0.41 -0.81 0.00 0.00 175.30 174.68 1jie n GLY 44 N 4.94 1.89 0.50 8.12 0.00 -1.26 -2.31 105.19 117.07 1jie n GLY 44 Ca -0.14 -0.59 0.06 0.00 0.00 0.00 0.00 46.02 45.35 1jie n GLY 44 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1jie n ASP 45 N 1.45 1.45 -4.47 1.61 8.00 -1.26 -4.90 116.55 118.44 1jie n ASP 45 Ca 0.00 -1.93 -0.25 0.00 0.71 0.00 0.00 54.79 53.32 1jie n ASP 45 Cb 0.00 -0.17 -0.10 0.00 -0.02 0.00 0.00 41.12 40.83 1jie n ASP 45 CO 0.00 0.00 0.00 0.27 -0.39 0.00 0.00 177.20 177.08 1jie s ILE 46 N -1.67 2.51 0.14 0.53 -5.25 -0.98 -5.08 121.20 111.41 1jie s ILE 46 Ca 0.21 -2.24 0.09 0.00 -0.99 0.00 0.00 60.65 57.71 1jie s ILE 46 Cb 0.11 -2.28 -0.04 0.00 2.95 0.00 0.00 42.46 43.20 1jie s ILE 46 CO 0.15 -0.30 -0.21 -0.13 -1.79 0.00 0.00 174.94 172.66 1jie s ARG 47 N -3.23 1.27 -0.03 0.37 0.52 -1.26 -1.50 118.95 115.09 1jie s ARG 47 Ca 0.27 -1.33 0.03 0.00 -0.52 0.00 0.00 55.73 54.18 1jie s ARG 47 Cb -0.06 -1.48 0.00 0.00 0.52 0.00 0.00 34.95 33.93 1jie s ARG 47 CO 0.14 0.33 -0.11 -0.51 0.02 0.00 0.00 175.30 175.16 1jie s LEU 48 N -2.34 1.83 0.23 2.53 1.43 -0.34 -4.19 118.68 117.83 1jie s LEU 48 Ca 0.13 -0.23 0.02 0.00 -1.03 0.00 0.00 54.13 53.02 1jie s LEU 48 Cb -0.08 -0.67 -0.03 0.00 0.03 0.00 0.00 46.19 45.43 1jie s LEU 48 CO 0.06 0.09 0.39 -1.00 0.23 0.00 0.00 176.35 176.12 1jie s HIS 49 N 0.13 3.47 -0.15 0.29 3.76 -0.43 -0.93 115.29 121.43 1jie s HIS 49 Ca -0.03 0.16 -0.01 0.00 -0.15 0.00 0.00 55.06 55.04 1jie s HIS 49 Cb -0.09 -1.72 0.04 0.00 1.11 0.00 0.00 32.58 31.92 1jie s HIS 49 CO 0.01 0.38 -0.05 0.42 -0.85 0.00 0.00 174.74 174.65 1jie s ILE 50 N -1.96 1.03 -0.06 0.60 1.01 0.41 -0.99 121.20 121.23 1jie s ILE 50 Ca 0.36 -0.53 0.01 0.00 0.00 0.00 0.00 60.65 60.49 1jie s ILE 50 Cb -0.10 -1.20 -0.03 0.00 0.01 0.00 0.00 42.46 41.14 1jie s ILE 50 CO 0.30 0.16 -0.07 -0.55 0.00 0.00 0.00 174.94 174.78 1jie s SER 51 N 1.67 4.63 0.25 3.58 0.15 0.01 -0.99 113.70 123.00 1jie s SER 51 Ca 0.02 -0.04 -0.30 0.00 0.70 0.00 0.00 55.95 56.33 1jie s SER 51 Cb -0.15 -1.15 -0.09 0.00 -1.71 0.00 0.00 66.02 62.92 1jie s SER 51 CO -0.08 0.35 1.31 -0.60 1.20 0.00 0.00 173.24 175.43 1jie s ARG 52 N -0.89 4.38 0.08 5.44 3.52 -0.18 -1.84 118.95 129.45 1jie s ARG 52 Ca 0.13 2.12 0.07 0.00 -0.13 0.00 0.00 55.73 57.92 1jie s ARG 52 Cb -0.11 -3.15 -0.03 0.00 -1.56 0.00 0.00 34.95 30.10 1jie s ARG 52 CO 0.02 -0.23 -0.18 -0.08 -0.81 0.00 0.00 175.30 174.03 1jie s THR 53 N -0.34 1.46 -0.52 4.11 -1.32 -0.16 -4.82 115.64 114.04 1jie s THR 53 Ca 0.54 -1.35 0.23 0.00 -1.21 0.00 0.00 61.69 59.90 1jie s THR 53 Cb -0.38 -1.33 -0.12 0.00 -1.51 0.00 0.00 72.50 69.16 1jie s THR 53 CO 0.43 -0.05 0.99 -0.62 -2.21 0.00 0.00 174.62 173.16 1jie n GLU 54 N 1.38 0.35 -3.76 7.08 -0.58 -1.26 -4.04 120.64 119.81 1jie n GLU 54 Ca -0.19 -0.00 -0.37 0.00 -0.42 0.00 0.00 57.16 56.17 1jie n GLU 54 Cb 0.54 -1.61 -0.13 0.00 -0.57 0.00 0.00 31.44 29.67 1jie n GLU 54 CO 0.00 0.00 0.00 -1.01 -0.48 0.00 0.00 177.13 175.64 1jie s HIS 55 N -3.24 3.12 0.52 -0.32 3.76 -1.26 -4.97 115.29 112.90 1jie s HIS 55 Ca 0.02 -0.83 0.18 0.00 -0.15 0.00 0.00 55.06 54.28 1jie s HIS 55 Cb 0.14 -2.25 1.28 0.00 1.11 0.00 0.00 32.58 32.86 1jie s HIS 55 CO 0.81 -0.52 2.11 0.37 -0.85 0.00 0.00 174.74 176.66 1jie h GLN 56 N 8.24 0.02 0.00 1.40 5.75 -1.99 -1.90 115.11 126.63 1jie h GLN 56 Ca -0.34 -0.00 -0.02 0.00 -0.15 0.00 0.00 58.65 58.14 1jie h GLN 56 Cb 1.14 -0.00 -0.00 0.00 1.07 0.00 0.00 27.48 29.68 1jie h GLN 56 CO 0.60 0.01 -0.11 0.97 -2.65 0.00 0.00 178.83 177.65 1jie h ILE 57 N 0.02 0.38 -0.33 2.39 2.10 -1.97 -1.84 117.51 118.26 1jie h ILE 57 Ca 0.06 -0.67 -0.07 0.00 1.08 0.00 0.00 64.86 65.26 1jie h ILE 57 Cb 0.23 1.49 -0.01 0.00 -1.09 0.00 0.00 36.82 37.44 1jie h ILE 57 CO -0.00 0.11 -0.07 0.58 -1.08 0.00 0.00 178.15 177.69 1jie h VAL 58 N 0.00 1.28 -0.05 2.19 2.07 -1.76 -3.10 116.25 116.87 1jie h VAL 58 Ca -0.00 -1.12 -0.16 0.00 0.82 0.00 0.00 66.70 66.25 1jie h VAL 58 Cb 0.48 1.33 -0.01 0.00 -1.52 0.00 0.00 31.29 31.57 1jie h VAL 58 CO 0.01 0.36 -0.66 0.00 0.02 0.00 0.00 177.57 177.31 1jie h ALA 59 N 0.81 0.78 0.00 1.67 0.00 -1.46 -2.38 119.26 118.68 1jie h ALA 59 Ca 0.08 -0.58 0.00 0.00 0.00 0.00 0.00 54.91 54.41 1jie h ALA 59 Cb 0.56 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.27 1jie h ALA 59 CO 0.03 0.77 0.00 -0.25 0.00 0.00 0.00 179.25 179.80 1jie n ASP 60 N -3.83 0.00 0.00 0.00 8.00 -0.78 -2.05 116.55 117.89 1jie n ASP 60 Ca -0.03 -0.80 0.00 0.00 0.71 0.00 0.00 54.79 54.67 1jie n ASP 60 Cb 0.66 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.76 1jie n ASP 60 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 1jie n ASN 61 N -0.90 1.03 -4.81 -2.24 3.02 -0.99 -4.97 115.26 105.39 1jie n ASN 61 Ca 0.13 -1.44 -0.38 0.00 -0.03 0.00 0.00 54.58 52.86 1jie n ASN 61 Cb 0.06 0.00 -0.06 0.00 -0.61 0.00 0.00 39.78 39.17 1jie n ASN 61 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 1jie s THR 62 N -0.44 4.71 0.20 3.41 2.01 -0.87 -5.03 115.64 119.64 1jie s THR 62 Ca 0.00 1.21 -0.10 0.00 0.31 0.00 0.00 61.69 63.10 1jie s THR 62 Cb 0.00 -3.89 -0.01 0.00 0.01 0.00 0.00 72.50 68.61 1jie s THR 62 CO 0.00 0.48 0.37 -0.94 -0.69 0.00 0.00 174.62 173.84 1jie s SER 63 N -1.24 -0.03 0.21 3.53 1.04 -1.26 -2.13 113.70 113.82 1jie s SER 63 Ca 0.32 -0.91 -0.19 0.00 0.48 0.00 0.00 55.95 55.65 1jie s SER 63 Cb -0.19 0.50 0.03 0.00 0.10 0.00 0.00 66.02 66.47 1jie s SER 63 CO 0.20 -1.00 0.58 0.00 0.98 0.00 0.00 173.24 174.00 1jie s ALA 64 N -4.00 -1.08 -0.06 5.32 0.00 -0.80 -4.94 121.76 116.20 1jie s ALA 64 Ca 0.21 -0.16 0.05 0.00 0.00 0.00 0.00 51.96 52.05 1jie s ALA 64 Cb 0.02 0.87 -0.00 0.00 0.00 0.00 0.00 23.12 24.00 1jie s ALA 64 CO 0.05 -0.86 -0.20 -1.58 0.00 0.00 0.00 175.76 173.17 1jie s TRP 65 N -3.87 1.98 -0.07 0.00 0.51 -1.26 -0.89 118.94 115.34 1jie s TRP 65 Ca 0.09 -0.62 0.04 0.00 -2.12 0.00 0.00 56.10 53.48 1jie s TRP 65 Cb -0.02 -1.33 0.00 0.00 -0.81 0.00 0.00 33.47 31.31 1jie s TRP 65 CO -0.01 -0.22 -0.17 0.42 -0.51 0.00 0.00 176.95 176.45 1jie s ILE 66 N 0.08 1.50 -0.09 2.03 -1.09 0.17 -4.93 121.20 118.86 1jie s ILE 66 Ca -0.07 -0.71 -0.16 0.00 -2.23 0.00 0.00 60.65 57.48 1jie s ILE 66 Cb -0.13 -1.31 -0.05 0.00 -1.58 0.00 0.00 42.46 39.39 1jie s ILE 66 CO 0.04 0.43 0.40 -1.61 -1.23 0.00 0.00 174.94 172.96 1jie s GLU 67 N 0.35 4.17 0.18 2.79 2.02 -1.26 -1.40 118.70 125.54 1jie s GLU 67 Ca -0.12 0.32 0.04 0.00 0.02 0.00 0.00 54.97 55.24 1jie s GLU 67 Cb -0.15 -3.36 -0.05 0.00 0.10 0.00 0.00 34.13 30.67 1jie s GLU 67 CO 0.05 0.36 -0.07 0.14 0.02 0.00 0.00 175.26 175.75 1jie s VAL 68 N 0.02 1.14 0.14 2.63 -7.23 0.15 -4.86 120.40 112.39 1jie s VAL 68 Ca 0.22 -2.06 0.12 0.00 -1.81 0.00 0.00 61.98 58.46 1jie s VAL 68 Cb -0.15 -2.03 -0.02 0.00 0.56 0.00 0.00 36.38 34.74 1jie s VAL 68 CO 0.09 -0.59 1.53 0.71 -0.31 0.00 0.00 175.10 176.54 1jie h THR 69 N 2.66 1.28 -1.60 5.32 1.35 -1.86 0.77 112.91 120.83 1jie h THR 69 Ca -0.37 -2.31 -0.28 0.00 -0.55 0.00 0.00 66.41 62.90 1jie h THR 69 Cb 1.20 2.31 -0.26 0.00 -1.73 0.00 0.00 68.15 69.67 1jie h THR 69 CO 0.64 0.62 -0.63 -0.62 -0.25 0.00 0.00 175.52 175.28 1jie s ASP 70 N -6.64 0.07 0.36 5.36 -1.08 -1.26 -4.71 116.67 108.76 1jie s ASP 70 Ca 0.00 -1.60 0.04 0.00 -0.52 0.00 0.00 52.55 50.47 1jie s ASP 70 Cb 0.11 1.02 0.69 0.00 -1.46 0.00 0.00 42.92 43.28 1jie s ASP 70 CO 0.75 -0.19 2.00 -0.65 0.52 0.00 0.00 175.17 177.60 1jie h PRO 71 N 6.50 0.69 -0.51 4.34 0.11 -1.88 -1.34 132.00 139.91 1jie h PRO 71 Ca 0.08 -0.06 -0.10 0.00 0.11 0.00 0.00 66.00 66.03 1jie h PRO 71 Cb 1.08 -0.15 -0.02 0.00 0.11 0.00 0.00 31.00 32.03 1jie h PRO 71 CO 0.16 0.50 -0.08 -0.44 -0.21 0.00 0.00 178.00 177.93 1jie h ASP 72 N 0.70 0.95 -0.48 -2.05 3.32 -1.94 0.15 116.42 117.08 1jie h ASP 72 Ca 0.18 -0.34 -0.07 0.00 0.02 0.00 0.00 57.03 56.82 1jie h ASP 72 Cb -0.00 -0.26 -0.02 0.00 0.22 0.00 0.00 39.33 39.27 1jie h ASP 72 CO -0.03 1.07 0.06 0.00 -1.72 0.00 0.00 179.24 178.62 1jie h ALA 73 N 0.91 1.10 -0.35 3.45 0.00 -1.89 -1.84 119.26 120.65 1jie h ALA 73 Ca 0.13 -0.25 -0.13 0.00 0.00 0.00 0.00 54.91 54.67 1jie h ALA 73 Cb 0.63 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.20 1jie h ALA 73 CO 0.04 0.58 -0.28 1.25 0.00 0.00 0.00 179.25 180.84 1jie h LEU 74 N 0.82 0.85 -0.80 0.00 5.85 -0.94 -2.30 115.31 118.79 1jie h LEU 74 Ca 0.17 -0.45 0.08 0.00 0.84 0.00 0.00 57.88 58.52 1jie h LEU 74 Cb 0.40 -0.24 -0.07 0.00 0.37 0.00 0.00 40.66 41.12 1jie h LEU 74 CO 0.01 1.12 0.46 -0.74 -0.34 0.00 0.00 178.44 178.95 1jie h HIS 75 N 0.59 0.83 -0.15 1.25 2.76 -0.54 -1.17 115.15 118.71 1jie h HIS 75 Ca 0.06 0.03 -0.14 0.00 -2.20 0.00 0.00 60.37 58.12 1jie h HIS 75 Cb 0.85 -0.25 -0.01 0.00 1.55 0.00 0.00 27.41 29.55 1jie h HIS 75 CO 0.07 0.36 -0.52 1.05 -1.30 0.00 0.00 177.93 177.58 1jie h GLU 76 N 0.78 0.42 -0.04 5.26 4.11 -1.16 0.18 114.58 124.14 1jie h GLU 76 Ca 0.38 -0.25 0.00 0.00 0.07 0.00 0.00 59.36 59.55 1jie h GLU 76 Cb 0.31 0.02 -0.00 0.00 0.50 0.00 0.00 28.75 29.58 1jie h GLU 76 CO -0.23 0.84 0.03 1.49 0.07 0.00 0.00 179.01 181.21 1jie h GLU 77 N 0.33 0.06 0.00 1.06 4.81 -0.95 -2.71 114.58 117.18 1jie h GLU 77 Ca 0.01 -0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.24 1jie h GLU 77 Cb 1.02 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 30.39 1jie h GLU 77 CO 0.09 0.04 0.00 -1.49 -0.73 0.00 0.00 179.01 176.92 1jie h TRP 78 N 0.06 0.00 0.00 0.92 6.55 -1.04 -2.99 115.95 119.45 1jie h TRP 78 Ca 0.02 0.00 0.00 0.00 0.95 0.00 0.00 58.89 59.86 1jie h TRP 78 Cb -0.01 0.00 0.00 0.00 -0.86 0.00 0.00 29.16 28.29 1jie h TRP 78 CO -0.08 0.00 0.00 0.00 -1.05 0.00 0.00 178.44 177.31 1jie h ALA 79 N 2.17 1.00 -0.00 1.49 0.00 -0.29 -0.79 119.26 122.84 1jie h ALA 79 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1jie h ALA 79 Cb 0.85 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.64 1jie h ALA 79 CO 0.00 0.00 -0.10 2.89 0.00 0.00 0.00 179.25 182.04 1jie n ARG 80 N -2.56 0.36 0.00 0.00 0.00 -1.13 -4.00 116.66 109.33 1jie n ARG 80 Ca -0.00 -0.08 0.00 0.00 -0.00 0.00 0.00 57.85 57.76 1jie n ARG 80 Cb 0.15 -1.50 0.00 0.00 -0.00 0.00 0.00 32.46 31.11 1jie n ARG 80 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1jie n ALA 81 N -1.25 1.51 -2.48 2.89 0.00 -0.41 -5.02 120.51 115.75 1jie n ALA 81 Ca 0.11 0.00 -0.27 0.00 0.00 0.00 0.00 53.44 53.29 1jie n ALA 81 Cb 0.29 0.00 -0.16 0.00 0.00 0.00 0.00 19.45 19.59 1jie n ALA 81 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 1jie s VAL 82 N -0.75 1.56 0.36 0.00 1.01 -0.56 -5.09 120.40 116.93 1jie s VAL 82 Ca 0.00 -0.84 -0.28 0.00 0.00 0.00 0.00 61.98 60.85 1jie s VAL 82 Cb 0.00 -1.30 -0.11 0.00 0.00 0.00 0.00 36.38 34.96 1jie s VAL 82 CO 0.00 0.44 1.45 -0.24 0.00 0.00 0.00 175.10 176.75 1jie n SER 83 N 2.64 3.53 -1.11 3.32 2.88 -1.26 -4.66 113.62 118.96 1jie n SER 83 Ca -0.15 1.21 0.10 0.00 -1.33 0.00 0.00 58.87 58.70 1jie n SER 83 Cb 0.53 -1.58 0.25 0.00 -0.75 0.00 0.00 64.21 62.66 1jie n SER 83 CO 0.00 0.00 0.00 0.35 -1.23 0.00 0.00 175.04 174.16 1jie n THR 84 N 0.63 0.87 -3.50 2.46 -2.24 -1.26 -0.04 114.28 111.20 1jie n THR 84 Ca 0.03 -0.94 -0.42 0.00 -2.27 0.00 0.00 64.05 60.45 1jie n THR 84 Cb 0.38 0.62 -0.06 0.00 -2.10 0.00 0.00 70.33 69.16 1jie n THR 84 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1jie s ASP 85 N -1.08 5.97 0.43 3.42 2.15 -1.26 -4.76 116.67 121.54 1jie s ASP 85 Ca 0.39 -2.42 0.16 0.00 0.43 0.00 0.00 52.55 51.12 1jie s ASP 85 Cb 0.21 -2.05 0.98 0.00 -0.30 0.00 0.00 42.92 41.76 1jie s ASP 85 CO 0.28 -0.58 1.94 0.22 -0.17 0.00 0.00 175.17 176.86 1jie h TYR 86 N 7.88 0.00 0.00 -5.34 3.20 -1.85 -2.49 116.97 118.37 1jie h TYR 86 Ca -0.06 0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.81 1jie h TYR 86 Cb 1.03 0.00 0.00 0.00 1.54 0.00 0.00 36.73 39.30 1jie h TYR 86 CO 0.80 0.24 0.00 0.00 -1.64 0.00 0.00 178.16 177.56 1jie h ALA 87 N 1.76 1.00 -1.86 1.82 0.00 -1.94 -3.39 119.26 116.64 1jie h ALA 87 Ca -0.00 0.00 -0.62 0.00 0.00 0.00 0.00 54.91 54.29 1jie h ALA 87 Cb 0.46 0.00 -0.13 0.00 0.00 0.00 0.00 17.79 18.12 1jie h ALA 87 CO 0.03 0.00 0.49 0.34 0.00 0.00 0.00 179.25 180.11 1jie s ASP 88 N -4.42 6.34 -0.14 0.00 -1.08 -0.94 -4.86 116.67 111.57 1jie s ASP 88 Ca 0.03 -0.39 0.05 0.00 -0.52 0.00 0.00 52.55 51.72 1jie s ASP 88 Cb 0.09 -2.42 0.37 0.00 -1.46 0.00 0.00 42.92 39.50 1jie s ASP 88 CO 0.39 -1.16 1.18 0.41 0.52 0.00 0.00 175.17 176.51 1jie n THR 89 N 6.13 1.50 0.65 1.71 -1.04 -1.26 -3.90 114.28 118.08 1jie n THR 89 Ca 0.01 -0.72 0.12 0.00 -2.04 0.00 0.00 64.05 61.42 1jie n THR 89 Cb 0.47 -0.49 0.47 0.00 -1.82 0.00 0.00 70.33 68.95 1jie n THR 89 CO 0.00 0.00 0.00 -1.54 -0.64 0.00 0.00 175.07 172.89 1jie n SER 90 N 0.14 0.47 -1.66 8.00 3.41 -1.26 -4.95 113.62 117.77 1jie n SER 90 Ca 0.17 0.57 -0.00 0.00 -0.26 0.00 0.00 58.87 59.34 1jie n SER 90 Cb 0.79 -0.68 0.01 0.00 -0.26 0.00 0.00 64.21 64.07 1jie n SER 90 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1jie n GLY 91 N 0.90 0.99 3.76 5.00 0.00 -1.25 -5.15 105.19 109.43 1jie n GLY 91 Ca 0.05 -0.96 -0.32 0.00 0.00 0.00 0.00 46.02 44.78 1jie n GLY 91 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1jie s PRO 92 N -2.01 2.41 0.16 1.61 0.04 -1.26 -4.92 135.00 131.03 1jie s PRO 92 Ca 0.07 1.36 -0.24 0.00 0.04 0.00 0.00 61.00 62.22 1jie s PRO 92 Cb -0.01 -1.90 0.06 0.00 0.04 0.00 0.00 34.50 32.69 1jie s PRO 92 CO 0.01 -1.55 0.87 0.00 0.04 0.00 0.00 177.00 176.37 1jie s ALA 93 N -2.53 -1.57 0.03 8.56 0.00 -0.60 -4.19 121.76 121.46 1jie s ALA 93 Ca 0.66 0.15 0.05 0.00 0.00 0.00 0.00 51.96 52.82 1jie s ALA 93 Cb -0.20 0.68 -0.02 0.00 0.00 0.00 0.00 23.12 23.58 1jie s ALA 93 CO 0.48 -0.98 -0.14 1.41 0.00 0.00 0.00 175.76 176.53 1jie s MET 94 N -3.45 0.99 0.66 0.00 1.75 0.94 -0.89 119.30 119.30 1jie s MET 94 Ca 0.10 -0.71 -0.10 0.00 -1.25 0.00 0.00 55.69 53.74 1jie s MET 94 Cb -0.02 -1.00 0.01 0.00 2.84 0.00 0.00 34.83 36.66 1jie s MET 94 CO 0.01 0.25 1.02 0.95 -0.65 0.00 0.00 175.02 176.61 1jie s THR 95 N -0.73 3.66 0.91 10.11 -4.23 0.06 -4.09 115.64 121.32 1jie s THR 95 Ca 0.03 0.35 -0.12 0.00 -1.18 0.00 0.00 61.69 60.77 1jie s THR 95 Cb -0.07 -3.51 0.13 0.00 1.34 0.00 0.00 72.50 70.39 1jie s THR 95 CO 0.01 -0.62 1.10 -2.16 -0.54 0.00 0.00 174.62 172.40 1jie s PRO 96 N -5.22 1.18 0.30 3.99 0.04 -1.26 -4.57 135.00 129.47 1jie s PRO 96 Ca 0.56 0.68 -0.29 0.00 0.04 0.00 0.00 61.00 62.00 1jie s PRO 96 Cb -0.11 -1.81 -0.10 0.00 0.04 0.00 0.00 34.50 32.52 1jie s PRO 96 CO 0.50 -2.26 1.24 0.08 0.04 0.00 0.00 177.00 176.60 1jie s VAL 97 N -3.00 3.01 0.00 -0.36 1.01 -1.26 -4.64 120.40 115.16 1jie s VAL 97 Ca 0.63 1.00 0.00 0.00 0.00 0.00 0.00 61.98 63.62 1jie s VAL 97 Cb -0.17 -3.64 0.00 0.00 0.00 0.00 0.00 36.38 32.57 1jie s VAL 97 CO 0.56 0.23 0.00 0.61 0.00 0.00 0.00 175.10 176.51 1jie n GLY 98 N 1.06 3.79 3.41 4.51 0.00 0.60 -4.95 105.19 113.61 1jie n GLY 98 Ca 0.00 -1.44 -0.30 0.00 0.00 0.00 0.00 46.02 44.28 1jie n GLY 98 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1jie s GLU 99 N -1.30 1.89 0.27 1.61 0.41 -1.26 -0.57 118.70 119.75 1jie s GLU 99 Ca 0.00 -1.08 0.03 0.00 -0.41 0.00 0.00 54.97 53.51 1jie s GLU 99 Cb 0.00 -2.07 -0.04 0.00 -1.78 0.00 0.00 34.13 30.24 1jie s GLU 99 CO 0.00 0.52 0.19 -1.54 -0.49 0.00 0.00 175.26 173.93 1jie s SER 100 N -1.44 1.02 0.59 -0.19 1.04 -0.63 -4.94 113.70 109.16 1jie s SER 100 Ca 0.14 -1.55 0.30 0.00 0.48 0.00 0.00 55.95 55.31 1jie s SER 100 Cb -0.10 0.44 1.33 0.00 0.10 0.00 0.00 66.02 67.79 1jie s SER 100 CO 0.04 -0.92 1.69 -0.65 0.98 0.00 0.00 173.24 174.38 1jie h PRO 101 N 2.35 0.00 -0.02 4.02 0.11 -2.02 0.67 132.00 137.11 1jie h PRO 101 Ca -0.32 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.79 1jie h PRO 101 Cb 1.24 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.35 1jie h PRO 101 CO 0.47 0.00 -0.08 0.00 -0.21 0.00 0.00 178.00 178.18 1jie n ALA 102 N -2.40 2.68 0.00 -0.75 0.00 -1.26 -5.09 120.51 113.69 1jie n ALA 102 Ca 0.17 -0.62 0.00 0.00 0.00 0.00 0.00 53.44 52.99 1jie n ALA 102 Cb 1.08 -0.89 0.00 0.00 0.00 0.00 0.00 19.45 19.64 1jie n ALA 102 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1jie n GLY 103 N 1.33 -0.60 3.74 0.00 0.00 0.23 -4.71 105.19 105.18 1jie n GLY 103 Ca 0.14 -2.17 -0.41 0.00 0.00 0.00 0.00 46.02 43.57 1jie n GLY 103 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1jie s ARG 104 N 0.00 4.37 0.23 1.61 0.52 -1.26 -1.60 118.95 122.82 1jie s ARG 104 Ca 0.00 2.09 -0.18 0.00 -0.52 0.00 0.00 55.73 57.12 1jie s ARG 104 Cb 0.00 -3.18 0.02 0.00 0.52 0.00 0.00 34.95 32.31 1jie s ARG 104 CO 0.00 -0.27 0.58 -1.83 0.02 0.00 0.00 175.30 173.80 1jie s GLU 105 N -0.19 1.53 0.20 3.54 -1.05 0.27 -1.09 118.70 121.91 1jie s GLU 105 Ca 0.57 -0.94 -0.06 0.00 -0.15 0.00 0.00 54.97 54.39 1jie s GLU 105 Cb -0.37 0.55 -0.02 0.00 -0.44 0.00 0.00 34.13 33.84 1jie s GLU 105 CO 0.39 -0.67 0.25 -0.59 0.95 0.00 0.00 175.26 175.59 1jie s PHE 106 N -3.90 0.74 0.14 4.83 -0.71 -0.27 -0.29 117.98 118.52 1jie s PHE 106 Ca 0.11 -1.05 0.07 0.00 -1.04 0.00 0.00 56.93 55.03 1jie s PHE 106 Cb -0.03 -0.23 -0.04 0.00 -1.21 0.00 0.00 43.02 41.51 1jie s PHE 106 CO 0.02 -0.74 -0.16 0.00 -1.34 0.00 0.00 175.22 173.00 1jie s ALA 107 N -4.07 1.72 -0.08 1.99 0.00 -1.26 -0.03 121.76 120.03 1jie s ALA 107 Ca 0.28 -1.39 0.04 0.00 0.00 0.00 0.00 51.96 50.89 1jie s ALA 107 Cb 0.04 -0.12 0.00 0.00 0.00 0.00 0.00 23.12 23.04 1jie s ALA 107 CO 0.07 0.15 -0.21 0.08 0.00 0.00 0.00 175.76 175.85 1jie s VAL 108 N -2.16 1.81 -0.25 0.00 1.01 -0.68 -0.76 120.40 119.37 1jie s VAL 108 Ca 0.12 -0.89 -0.07 0.00 0.00 0.00 0.00 61.98 61.14 1jie s VAL 108 Cb -0.05 -1.57 -0.02 0.00 0.00 0.00 0.00 36.38 34.74 1jie s VAL 108 CO 0.05 0.51 0.07 -0.60 0.00 0.00 0.00 175.10 175.12 1jie s ARG 109 N 0.30 3.55 0.73 2.72 3.52 -0.07 -0.56 118.95 129.14 1jie s ARG 109 Ca -0.14 -0.54 -0.09 0.00 -0.13 0.00 0.00 55.73 54.83 1jie s ARG 109 Cb -0.16 -3.31 0.06 0.00 -1.56 0.00 0.00 34.95 29.97 1jie s ARG 109 CO 0.06 -0.23 1.07 0.16 -0.81 0.00 0.00 175.30 175.56 1jie s ASP 110 N 1.59 4.82 0.54 -2.12 1.47 -0.78 -1.56 116.67 120.63 1jie s ASP 110 Ca 0.06 0.66 0.28 0.00 1.18 0.00 0.00 52.55 54.73 1jie s ASP 110 Cb -0.15 -1.29 1.56 0.00 -0.34 0.00 0.00 42.92 42.70 1jie s ASP 110 CO 0.03 -1.64 2.13 -0.65 0.68 0.00 0.00 175.17 175.72 1jie h PRO 111 N -0.74 0.00 0.00 2.11 0.11 -1.91 -1.56 132.00 130.01 1jie h PRO 111 Ca -0.45 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 65.65 1jie h PRO 111 Cb 1.31 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.42 1jie h PRO 111 CO 0.63 0.08 -0.05 0.00 -0.21 0.00 0.00 178.00 178.45 1jie h ALA 112 N 1.92 0.98 0.00 -0.75 0.00 -1.93 -3.48 119.26 116.00 1jie h ALA 112 Ca -0.00 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.87 1jie h ALA 112 Cb 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.00 1jie h ALA 112 CO 0.01 0.06 0.00 0.41 0.00 0.00 0.00 179.25 179.73 1jie n GLY 113 N 0.70 0.83 3.78 0.00 0.00 -0.59 -4.51 105.19 105.40 1jie n GLY 113 Ca 0.03 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.68 1jie n GLY 113 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1jie s ASN 114 N -1.16 6.32 -0.25 1.61 0.01 -1.22 -4.21 114.94 116.04 1jie s ASN 114 Ca 0.00 2.15 -0.02 0.00 -0.71 0.00 0.00 52.86 54.28 1jie s ASN 114 Cb 0.00 -2.59 0.03 0.00 0.41 0.00 0.00 41.25 39.10 1jie s ASN 114 CO 0.00 -0.80 -0.05 0.00 -1.51 0.00 0.00 177.10 174.74 1jie s VAL 116 N 1.32 2.48 -0.11 0.00 1.01 0.28 -1.91 120.40 123.47 1jie s VAL 116 Ca -0.00 -0.84 -0.12 0.00 0.00 0.00 0.00 61.98 61.01 1jie s VAL 116 Cb -0.17 -2.02 -0.05 0.00 0.00 0.00 0.00 36.38 34.14 1jie s VAL 116 CO -0.04 0.53 0.29 -1.00 0.00 0.00 0.00 175.10 174.88 1jie s HIS 117 N 0.71 3.57 -0.35 5.22 3.76 -0.07 -1.69 115.29 126.44 1jie s HIS 117 Ca -0.08 0.69 -0.06 0.00 -0.15 0.00 0.00 55.06 55.46 1jie s HIS 117 Cb -0.16 -2.23 0.05 0.00 1.11 0.00 0.00 32.58 31.35 1jie s HIS 117 CO 0.01 0.47 0.13 -0.06 -0.85 0.00 0.00 174.74 174.44 1jie s PHE 118 N -0.32 3.30 0.11 1.40 0.40 0.96 0.42 117.98 124.24 1jie s PHE 118 Ca 0.18 -1.57 0.09 0.00 -0.60 0.00 0.00 56.93 55.03 1jie s PHE 118 Cb -0.14 -2.44 -0.04 0.00 0.51 0.00 0.00 43.02 40.92 1jie s PHE 118 CO 0.06 -0.77 -0.22 -0.08 0.70 0.00 0.00 175.22 174.91 1jie s THR 119 N 1.37 1.80 0.32 0.64 -1.32 -0.49 -1.12 115.64 116.84 1jie s THR 119 Ca -0.01 -1.57 -0.29 0.00 -1.21 0.00 0.00 61.69 58.61 1jie s THR 119 Cb -0.20 -1.63 -0.11 0.00 -1.51 0.00 0.00 72.50 69.05 1jie s THR 119 CO 0.02 -0.03 1.52 0.00 -2.21 0.00 0.00 174.62 173.92 1jie s ALA 120 N -1.13 3.66 0.21 11.08 0.00 -0.25 -0.67 121.76 134.66 1jie s ALA 120 Ca 0.08 1.52 -0.00 0.00 0.00 0.00 0.00 51.96 53.56 1jie s ALA 120 Cb -0.10 -3.61 -0.04 0.00 0.00 0.00 0.00 23.12 19.37 1jie s ALA 120 CO 0.04 -0.96 0.13 0.20 0.00 0.00 0.00 175.76 175.18 1jie s GLY 121 N 0.21 1.51 0.00 0.00 0.00 0.26 -4.73 107.32 104.57 1jie s GLY 121 Ca 0.58 -1.73 0.00 0.00 0.00 0.00 0.00 44.72 43.57 1jie s GLY 121 CO 0.53 -1.42 0.01 -1.84 0.00 0.00 0.00 173.10 170.37