#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i85 n GLY 24 N 0.00 2.21 3.31 0.00 0.00 -1.26 -5.07 105.19 104.37 3i85 n GLY 24 Ca 0.00 -0.46 -0.32 0.00 0.00 0.00 0.00 46.02 45.24 3i85 n GLY 24 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3i85 s THR 25 N 0.00 2.35 -0.16 2.61 2.01 -1.26 -4.94 115.64 116.24 3i85 s THR 25 Ca 0.00 -0.95 -0.20 0.00 0.31 0.00 0.00 61.69 60.84 3i85 s THR 25 Cb 0.00 -1.89 -0.03 0.00 0.01 0.00 0.00 72.50 70.59 3i85 s THR 25 CO 0.00 0.57 0.59 -0.69 -0.69 0.00 0.00 174.62 174.40 3i85 s VAL 26 N -0.13 5.07 -0.16 3.82 1.01 -1.26 -1.54 120.40 127.21 3i85 s VAL 26 Ca -0.04 1.15 -0.12 0.00 0.00 0.00 0.00 61.98 62.97 3i85 s VAL 26 Cb -0.14 -3.92 -0.05 0.00 0.00 0.00 0.00 36.38 32.27 3i85 s VAL 26 CO 0.04 0.19 0.22 -0.36 0.00 0.00 0.00 175.10 175.19 3i85 s PHE 27 N 1.43 3.48 -0.07 5.22 0.08 0.23 -4.90 117.98 123.45 3i85 s PHE 27 Ca 0.29 0.52 -0.01 0.00 0.12 0.00 0.00 56.93 57.85 3i85 s PHE 27 Cb -0.16 -2.22 -0.03 0.00 -0.57 0.00 0.00 43.02 40.03 3i85 s PHE 27 CO 0.11 0.35 0.00 0.95 -0.10 0.00 0.00 175.22 176.54 3i85 s THR 28 N 0.13 4.30 -0.01 0.64 -4.23 -1.26 -0.05 115.64 115.16 3i85 s THR 28 Ca 0.14 -0.30 0.02 0.00 -1.18 0.00 0.00 61.69 60.37 3i85 s THR 28 Cb -0.12 -2.83 0.00 0.00 1.34 0.00 0.00 72.50 70.89 3i85 s THR 28 CO 0.02 0.57 -0.06 -0.89 -0.54 0.00 0.00 174.62 173.72 3i85 s THR 29 N -0.92 0.52 -0.07 3.99 2.01 0.13 -4.99 115.64 116.31 3i85 s THR 29 Ca 0.14 -0.24 0.01 0.00 0.31 0.00 0.00 61.69 61.92 3i85 s THR 29 Cb -0.11 -0.47 0.02 0.00 0.01 0.00 0.00 72.50 71.95 3i85 s THR 29 CO 0.04 0.17 -0.09 0.68 -0.69 0.00 0.00 174.62 174.73 3i85 s VAL 30 N 0.13 0.92 0.08 3.82 -7.23 -1.26 0.55 120.40 117.41 3i85 s VAL 30 Ca -0.01 -0.32 0.07 0.00 -1.81 0.00 0.00 61.98 59.90 3i85 s VAL 30 Cb -0.06 -0.89 -0.03 0.00 0.56 0.00 0.00 36.38 35.96 3i85 s VAL 30 CO -0.00 0.32 -0.19 -1.83 -0.31 0.00 0.00 175.10 173.09 3i85 s GLU 31 N 0.97 1.12 0.10 4.82 -1.05 -0.39 -4.97 118.70 119.30 3i85 s GLU 31 Ca -0.09 -1.03 -0.30 0.00 -0.15 0.00 0.00 54.97 53.40 3i85 s GLU 31 Cb -0.15 -1.28 -0.06 0.00 -0.44 0.00 0.00 34.13 32.20 3i85 s GLU 31 CO 0.00 0.31 1.05 0.34 0.95 0.00 0.00 175.26 177.91 3i85 s ASP 32 N -1.61 7.33 -0.48 0.83 -1.08 -1.26 -1.11 116.67 119.30 3i85 s ASP 32 Ca 0.05 1.89 0.08 0.00 -0.52 0.00 0.00 52.55 54.05 3i85 s ASP 32 Cb -0.09 -2.59 0.36 0.00 -1.46 0.00 0.00 42.92 39.13 3i85 s ASP 32 CO 0.03 -0.22 0.88 0.18 0.52 0.00 0.00 175.17 176.56 3i85 n LEU 33 N 3.08 3.05 0.00 -1.34 4.77 0.11 -4.90 117.00 121.77 3i85 n LEU 33 Ca 0.04 -5.31 0.00 0.00 -0.03 0.00 0.00 56.01 50.72 3i85 n LEU 33 Cb 0.48 -0.05 0.00 0.00 -2.33 0.00 0.00 43.42 41.53 3i85 n LEU 33 CO 0.53 2.28 0.00 0.61 -1.33 0.00 0.00 177.39 179.48 3i85 n GLY 34 N -0.07 1.35 0.49 -0.72 0.00 -1.26 -2.20 105.19 102.77 3i85 n GLY 34 Ca 0.28 0.24 0.05 0.00 0.00 0.00 0.00 46.02 46.60 3i85 n GLY 34 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3i85 n SER 35 N 6.49 2.22 -4.37 1.61 3.41 -1.26 -4.97 113.62 116.76 3i85 n SER 35 Ca 0.00 -1.63 -0.29 0.00 -0.26 0.00 0.00 58.87 56.69 3i85 n SER 35 Cb 0.00 -0.08 -0.14 0.00 -0.26 0.00 0.00 64.21 63.74 3i85 n SER 35 CO 0.00 0.00 0.00 -0.54 -0.16 0.00 0.00 175.04 174.34 3i85 s LYS 36 N -0.92 1.52 -0.18 4.33 1.02 -0.94 -2.46 119.74 122.11 3i85 s LYS 36 Ca 0.16 -1.26 -0.08 0.00 0.02 0.00 0.00 55.97 54.80 3i85 s LYS 36 Cb 0.10 -1.90 -0.05 0.00 -0.52 0.00 0.00 37.83 35.46 3i85 s LYS 36 CO 0.14 0.46 0.11 0.42 -0.92 0.00 0.00 175.35 175.56 3i85 s ILE 37 N -0.98 5.22 -0.33 2.17 -1.09 0.08 0.07 121.20 126.34 3i85 s ILE 37 Ca 0.13 0.12 -0.15 0.00 -2.23 0.00 0.00 60.65 58.52 3i85 s ILE 37 Cb -0.10 -3.35 -0.02 0.00 -1.58 0.00 0.00 42.46 37.41 3i85 s ILE 37 CO 0.05 0.48 0.36 -0.22 -1.23 0.00 0.00 174.94 174.38 3i85 s LEU 38 N 0.07 4.34 -0.17 2.97 2.96 -0.26 0.59 118.68 129.18 3i85 s LEU 38 Ca 0.08 -0.12 -0.12 0.00 -0.22 0.00 0.00 54.13 53.76 3i85 s LEU 38 Cb -0.12 -2.35 -0.05 0.00 0.50 0.00 0.00 46.19 44.18 3i85 s LEU 38 CO -0.00 -0.30 0.22 -0.76 -1.32 0.00 0.00 176.35 174.19 3i85 s LEU 39 N 2.03 4.25 0.03 -0.68 1.43 0.16 -1.26 118.68 124.64 3i85 s LEU 39 Ca 0.12 0.41 0.05 0.00 -1.03 0.00 0.00 54.13 53.68 3i85 s LEU 39 Cb -0.16 -2.24 -0.02 0.00 0.03 0.00 0.00 46.19 43.79 3i85 s LEU 39 CO 0.11 0.16 -0.15 -0.89 0.23 0.00 0.00 176.35 175.81 3i85 s THR 40 N 0.27 1.20 -0.06 5.49 2.01 0.19 0.48 115.64 125.23 3i85 s THR 40 Ca 0.13 -0.99 0.03 0.00 0.31 0.00 0.00 61.69 61.17 3i85 s THR 40 Cb -0.12 -1.07 0.01 0.00 0.01 0.00 0.00 72.50 71.33 3i85 s THR 40 CO 0.02 0.07 -0.12 0.00 -0.69 0.00 0.00 174.62 173.90 3i85 s SER 42 N 0.54 3.05 -0.16 0.00 0.01 0.93 -0.68 113.70 117.38 3i85 s SER 42 Ca -0.12 -0.57 -0.16 0.00 1.31 0.00 0.00 55.95 56.41 3i85 s SER 42 Cb -0.14 -1.40 -0.04 0.00 0.21 0.00 0.00 66.02 64.64 3i85 s SER 42 CO 0.03 0.12 0.39 -0.22 0.41 0.00 0.00 173.24 173.97 3i85 s LEU 43 N 0.56 4.22 -0.69 2.44 2.96 0.39 0.78 118.68 129.34 3i85 s LEU 43 Ca -0.14 0.60 -0.25 0.00 -0.22 0.00 0.00 54.13 54.12 3i85 s LEU 43 Cb -0.17 -2.52 0.04 0.00 0.50 0.00 0.00 46.19 44.05 3i85 s LEU 43 CO 0.04 0.00 1.15 -0.62 -1.32 0.00 0.00 176.35 175.60 3i85 s ASP 44 N 0.73 6.19 0.24 3.68 2.15 -0.59 -4.84 116.67 124.23 3i85 s ASP 44 Ca 0.20 -0.61 0.00 0.00 0.43 0.00 0.00 52.55 52.58 3i85 s ASP 44 Cb -0.14 -2.50 0.00 0.00 -0.30 0.00 0.00 42.92 39.97 3i85 s ASP 44 CO 0.07 -1.65 0.00 0.47 -0.17 0.00 0.00 175.17 173.89 3i85 n ASP 45 N 8.64 -4.15 -3.76 -0.34 8.00 -1.26 -4.38 116.55 119.30 3i85 n ASP 45 Ca 0.01 0.51 0.00 0.00 0.71 0.00 0.00 54.79 56.01 3i85 n ASP 45 Cb 0.48 -2.25 0.00 0.00 -0.02 0.00 0.00 41.12 39.33 3i85 n ASP 45 CO 0.00 0.00 0.00 0.41 -0.39 0.00 0.00 177.20 177.22 3i85 n THR 48 N -3.36 0.00 -2.70 -3.53 -1.04 -1.26 -5.06 114.28 97.33 3i85 n THR 48 Ca -0.02 0.00 -0.43 0.00 -2.04 0.00 0.00 64.05 61.56 3i85 n THR 48 Cb 0.32 -0.13 -0.02 0.00 -1.82 0.00 0.00 70.33 68.67 3i85 n THR 48 CO 0.00 0.00 0.00 -0.70 -0.64 0.00 0.00 175.07 173.73 3i85 s GLU 49 N -0.51 4.28 0.07 -2.82 2.12 -1.26 -5.04 118.70 115.54 3i85 s GLU 49 Ca 0.00 1.30 -0.18 0.00 0.36 0.00 0.00 54.97 56.45 3i85 s GLU 49 Cb 0.00 -3.62 -0.07 0.00 0.26 0.00 0.00 34.13 30.71 3i85 s GLU 49 CO 0.00 -0.54 0.54 0.14 -0.54 0.00 0.00 175.26 174.85 3i85 s VAL 50 N 2.89 4.80 -0.37 3.70 -7.23 -1.26 -3.94 120.40 118.98 3i85 s VAL 50 Ca 0.44 1.11 0.09 0.00 -1.81 0.00 0.00 61.98 61.80 3i85 s VAL 50 Cb -0.16 -3.85 -0.11 0.00 0.56 0.00 0.00 36.38 32.83 3i85 s VAL 50 CO 0.09 0.52 0.36 0.35 -0.31 0.00 0.00 175.10 176.11 3i85 n THR 51 N 1.63 0.00 0.00 5.32 -2.24 0.27 -4.28 114.28 114.97 3i85 n THR 51 Ca -0.10 -0.27 0.00 0.00 -2.27 0.00 0.00 64.05 61.40 3i85 n THR 51 Cb 0.51 0.90 0.00 0.00 -2.10 0.00 0.00 70.33 69.64 3i85 n THR 51 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3i85 n GLY 52 N 1.32 -0.31 3.21 3.38 0.00 -1.16 -3.52 105.19 108.10 3i85 n GLY 52 Ca 0.01 -1.06 -0.12 0.00 0.00 0.00 0.00 46.02 44.85 3i85 n GLY 52 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3i85 s HIS 53 N -2.00 1.08 -0.07 1.61 3.76 -0.97 -0.44 115.29 118.25 3i85 s HIS 53 Ca 0.00 -1.02 -0.06 0.00 -0.15 0.00 0.00 55.06 53.83 3i85 s HIS 53 Cb 0.00 -0.62 0.02 0.00 1.11 0.00 0.00 32.58 33.09 3i85 s HIS 53 CO 0.00 -0.23 0.19 0.50 -0.85 0.00 0.00 174.74 174.35 3i85 s ARG 54 N -3.91 0.21 -0.03 1.40 3.52 -0.47 -0.80 118.95 118.88 3i85 s ARG 54 Ca 0.21 0.29 0.07 0.00 -0.13 0.00 0.00 55.73 56.17 3i85 s ARG 54 Cb 0.06 0.07 -0.02 0.00 -1.56 0.00 0.00 34.95 33.51 3i85 s ARG 54 CO 0.01 -0.05 -0.25 -1.58 -0.81 0.00 0.00 175.30 172.62 3i85 s TRP 55 N 0.25 2.37 0.03 5.12 0.52 0.02 -0.01 118.94 127.24 3i85 s TRP 55 Ca -0.01 -0.50 0.06 0.00 0.02 0.00 0.00 56.10 55.67 3i85 s TRP 55 Cb -0.03 -1.53 -0.02 0.00 -1.15 0.00 0.00 33.47 30.74 3i85 s TRP 55 CO -0.01 -0.08 -0.18 -0.51 0.02 0.00 0.00 176.95 176.19 3i85 s LEU 56 N -0.50 2.15 -0.04 2.99 2.01 -0.19 -0.01 118.68 125.09 3i85 s LEU 56 Ca 0.07 -0.47 0.07 0.00 0.01 0.00 0.00 54.13 53.80 3i85 s LEU 56 Cb -0.11 -0.84 -0.02 0.00 0.01 0.00 0.00 46.19 45.23 3i85 s LEU 56 CO 0.00 0.13 -0.24 -0.75 1.01 0.00 0.00 176.35 176.50 3i85 s LYS 57 N -1.06 2.34 4.18 1.70 2.20 0.80 -0.85 119.74 129.05 3i85 s LYS 57 Ca 0.05 -0.90 0.00 0.00 -0.36 0.00 0.00 55.97 54.77 3i85 s LYS 57 Cb -0.08 -2.13 0.00 0.00 -1.51 0.00 0.00 37.83 34.11 3i85 s LYS 57 CO 0.01 0.49 0.00 0.41 -0.36 0.00 0.00 175.35 175.91 3i85 n GLY 58 N 2.64 3.02 0.63 5.54 0.00 -0.90 -0.57 105.19 115.55 3i85 n GLY 58 Ca -0.17 0.29 0.06 0.00 0.00 0.00 0.00 46.02 46.20 3i85 n GLY 58 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3i85 n GLY 59 N 0.00 1.60 3.71 -0.02 0.00 -1.26 -4.89 105.19 104.32 3i85 n GLY 59 Ca 0.00 -0.39 -0.35 0.00 0.00 0.00 0.00 46.02 45.28 3i85 n GLY 59 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3i85 s VAL 60 N -1.01 4.91 -0.03 1.61 1.01 0.27 -5.05 120.40 122.10 3i85 s VAL 60 Ca 0.21 -0.00 -0.30 0.00 0.00 0.00 0.00 61.98 61.89 3i85 s VAL 60 Cb 0.12 -3.17 -0.05 0.00 0.00 0.00 0.00 36.38 33.28 3i85 s VAL 60 CO 0.17 0.52 1.49 -0.69 0.00 0.00 0.00 175.10 176.59 3i85 s VAL 61 N -0.18 3.68 -0.23 2.92 1.01 -1.26 -0.14 120.40 126.20 3i85 s VAL 61 Ca 0.08 0.97 -0.08 0.00 0.00 0.00 0.00 61.98 62.94 3i85 s VAL 61 Cb -0.12 -3.62 -0.18 0.00 0.00 0.00 0.00 36.38 32.46 3i85 s VAL 61 CO 0.01 -0.04 -0.06 0.18 0.00 0.00 0.00 175.10 175.19 3i85 n LEU 62 N 6.13 2.43 -4.05 3.92 4.32 0.99 -4.90 117.00 125.84 3i85 n LEU 62 Ca 0.15 0.17 -0.11 0.00 -0.02 0.00 0.00 56.01 56.20 3i85 n LEU 62 Cb 0.43 -0.94 -0.11 0.00 -1.62 0.00 0.00 43.42 41.18 3i85 n LEU 62 CO 0.60 0.71 -0.38 -0.75 -1.22 0.00 0.00 177.39 176.34 3i85 s LYS 63 N -2.50 0.49 -0.18 3.23 2.20 -1.03 -5.01 119.74 116.94 3i85 s LYS 63 Ca -0.32 -0.79 -0.17 0.00 -0.36 0.00 0.00 55.97 54.33 3i85 s LYS 63 Cb 0.10 -0.11 0.05 0.00 -1.51 0.00 0.00 37.83 36.35 3i85 s LYS 63 CO 0.60 -0.00 0.49 -2.00 -0.36 0.00 0.00 175.35 174.08 3i85 s GLU 64 N -1.90 0.57 0.26 4.03 2.12 -1.26 -0.80 118.70 121.72 3i85 s GLU 64 Ca -0.09 0.68 0.02 0.00 0.36 0.00 0.00 54.97 55.93 3i85 s GLU 64 Cb -0.07 0.28 -0.05 0.00 0.26 0.00 0.00 34.13 34.54 3i85 s GLU 64 CO -0.01 -0.07 0.08 0.16 -0.54 0.00 0.00 175.26 174.88 3i85 s ASP 65 N 0.25 1.38 -0.46 -1.70 1.47 0.02 -4.99 116.67 112.65 3i85 s ASP 65 Ca -0.00 -1.37 0.05 0.00 1.18 0.00 0.00 52.55 52.41 3i85 s ASP 65 Cb -0.03 0.12 0.41 0.00 -0.34 0.00 0.00 42.92 43.08 3i85 s ASP 65 CO 0.01 -0.70 1.09 0.00 0.68 0.00 0.00 175.17 176.24 3i85 n ALA 66 N -0.49 5.01 -2.56 2.11 0.00 -1.26 -2.30 120.51 121.02 3i85 n ALA 66 Ca -0.01 -4.37 -0.32 0.00 0.00 0.00 0.00 53.44 48.74 3i85 n ALA 66 Cb 0.66 -0.57 -0.11 0.00 0.00 0.00 0.00 19.45 19.43 3i85 n ALA 66 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 3i85 s LEU 67 N -3.53 3.03 0.00 0.00 1.43 -1.23 -4.75 118.68 113.63 3i85 s LEU 67 Ca 0.48 -0.20 0.00 0.00 -1.03 0.00 0.00 54.13 53.38 3i85 s LEU 67 Cb 0.38 -1.74 0.00 0.00 0.03 0.00 0.00 46.19 44.87 3i85 s LEU 67 CO -0.18 0.28 0.00 -0.81 0.23 0.00 0.00 176.35 175.87 3i85 n PRO 68 N 1.62 -0.43 0.00 1.29 -0.05 -1.26 -3.00 135.00 133.17 3i85 n PRO 68 Ca -0.16 0.00 0.00 0.00 -0.05 0.00 0.00 63.50 63.29 3i85 n PRO 68 Cb 0.52 0.00 0.00 0.00 -0.05 0.00 0.00 33.50 33.97 3i85 n PRO 68 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 175.50 175.86 3i85 n GLY 69 N 3.80 3.71 0.00 0.55 0.00 -1.26 -4.88 105.19 107.11 3i85 n GLY 69 Ca 0.00 -1.21 0.13 0.00 0.00 0.00 0.00 46.02 44.94 3i85 n GLY 69 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3i85 n GLN 70 N 0.02 0.65 -4.86 1.61 1.13 -1.26 -4.77 117.38 109.90 3i85 n GLN 70 Ca 0.00 0.02 -0.27 0.00 -1.94 0.00 0.00 57.00 54.81 3i85 n GLN 70 Cb 0.00 -1.50 -0.15 0.00 0.11 0.00 0.00 30.24 28.70 3i85 n GLN 70 CO 0.00 0.00 0.00 0.21 -1.44 0.00 0.00 177.06 175.83 3i85 s LYS 71 N -2.24 1.59 -0.07 -1.09 2.20 -1.26 0.15 119.74 119.01 3i85 s LYS 71 Ca 0.34 -0.87 -0.06 0.00 -0.36 0.00 0.00 55.97 55.02 3i85 s LYS 71 Cb 0.18 -1.63 0.02 0.00 -1.51 0.00 0.00 37.83 34.89 3i85 s LYS 71 CO 0.35 0.43 0.18 -0.08 -0.36 0.00 0.00 175.35 175.87 3i85 s THR 72 N -0.65 -0.00 0.15 3.43 -1.32 0.14 -4.99 115.64 112.39 3i85 s THR 72 Ca 0.08 0.00 0.10 0.00 -1.21 0.00 0.00 61.69 60.67 3i85 s THR 72 Cb -0.09 -0.26 -0.04 0.00 -1.51 0.00 0.00 72.50 70.60 3i85 s THR 72 CO 0.01 0.00 -0.23 -1.61 -2.21 0.00 0.00 174.62 170.57 3i85 s GLU 73 N 0.12 1.36 -0.06 7.08 2.02 -1.26 -0.17 118.70 127.79 3i85 s GLU 73 Ca -0.00 -1.38 -0.02 0.00 0.02 0.00 0.00 54.97 53.58 3i85 s GLU 73 Cb -0.01 -1.68 0.04 0.00 0.10 0.00 0.00 34.13 32.57 3i85 s GLU 73 CO 0.00 0.38 0.09 0.12 0.02 0.00 0.00 175.26 175.87 3i85 s PHE 74 N -1.44 -0.00 -0.15 1.61 5.36 0.18 -4.98 117.98 118.55 3i85 s PHE 74 Ca 0.15 0.34 -0.25 0.00 -0.96 0.00 0.00 56.93 56.21 3i85 s PHE 74 Cb -0.09 -0.43 -0.02 0.00 -0.34 0.00 0.00 43.02 42.15 3i85 s PHE 74 CO 0.07 -0.22 0.80 0.21 -1.46 0.00 0.00 175.22 174.62 3i85 s LYS 75 N 2.20 4.32 -0.18 10.12 2.20 -1.26 -0.66 119.74 136.48 3i85 s LYS 75 Ca 0.04 0.99 -0.03 0.00 -0.36 0.00 0.00 55.97 56.61 3i85 s LYS 75 Cb -0.12 -3.55 -0.01 0.00 -1.51 0.00 0.00 37.83 32.64 3i85 s LYS 75 CO -0.04 -0.25 -0.07 0.08 -0.36 0.00 0.00 175.35 174.71 3i85 s VAL 76 N 1.88 3.36 0.58 4.02 1.01 0.20 -4.93 120.40 126.51 3i85 s VAL 76 Ca 0.38 -0.52 -0.17 0.00 0.00 0.00 0.00 61.98 61.67 3i85 s VAL 76 Cb -0.17 -2.49 -0.04 0.00 0.00 0.00 0.00 36.38 33.68 3i85 s VAL 76 CO 0.14 0.46 1.09 -1.81 0.00 0.00 0.00 175.10 174.98 3i85 s ASP 77 N 0.99 5.65 0.48 3.32 -0.00 -1.26 -0.74 116.67 125.09 3i85 s ASP 77 Ca -0.00 2.00 0.25 0.00 -0.00 0.00 0.00 52.55 54.79 3i85 s ASP 77 Cb -0.15 -2.56 1.29 0.00 -0.00 0.00 0.00 42.92 41.51 3i85 s ASP 77 CO 0.00 -1.26 1.86 0.77 -0.00 0.00 0.00 175.17 176.54 3i85 h SER 78 N 0.72 0.20 -0.14 0.27 4.64 -1.89 -0.70 113.55 116.65 3i85 h SER 78 Ca -0.48 0.03 -0.04 0.00 -0.47 0.00 0.00 61.79 60.83 3i85 h SER 78 Cb 1.24 -0.01 -0.00 0.00 -0.31 0.00 0.00 62.40 63.32 3i85 h SER 78 CO 0.56 0.07 -0.05 0.44 -0.87 0.00 0.00 176.83 176.98 3i85 h ASP 79 N 0.20 0.28 -0.36 4.97 3.45 -1.92 -3.29 116.42 119.76 3i85 h ASP 79 Ca 0.46 -0.40 0.00 0.00 0.43 0.00 0.00 57.03 57.52 3i85 h ASP 79 Cb 1.49 -0.08 0.00 0.00 -0.56 0.00 0.00 39.33 40.18 3i85 h ASP 79 CO -0.10 0.62 0.00 -0.90 -1.57 0.00 0.00 179.24 177.29 3i85 n ASP 80 N -4.68 3.87 -1.97 6.45 3.85 -0.31 -4.62 116.55 119.13 3i85 n ASP 80 Ca -0.06 -2.55 -0.12 0.00 -0.71 0.00 0.00 54.79 51.35 3i85 n ASP 80 Cb 0.28 -0.60 -0.14 0.00 -1.35 0.00 0.00 41.12 39.30 3i85 n ASP 80 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.20 176.19 3i85 n GLN 81 N 0.40 1.91 -4.03 0.11 6.02 -0.94 -4.78 117.38 116.07 3i85 n GLN 81 Ca 0.17 -0.98 -0.08 0.00 -0.01 0.00 0.00 57.00 56.10 3i85 n GLN 81 Cb 0.82 -1.89 -0.10 0.00 1.02 0.00 0.00 30.24 30.10 3i85 n GLN 81 CO 0.00 0.00 0.00 1.67 -1.01 0.00 0.00 177.06 177.72 3i85 s TRP 82 N 0.65 0.41 0.00 1.08 1.48 -1.26 -5.10 118.94 116.20 3i85 s TRP 82 Ca 0.58 -0.88 0.00 0.00 -1.06 0.00 0.00 56.10 54.74 3i85 s TRP 82 Cb 0.29 -0.30 0.00 0.00 -1.16 0.00 0.00 33.47 32.30 3i85 s TRP 82 CO -0.02 -0.37 0.00 0.41 -4.06 0.00 0.00 176.95 172.91 3i85 n GLY 83 N 0.38 -1.85 3.28 3.67 0.00 -1.26 -4.92 105.19 104.49 3i85 n GLY 83 Ca -0.16 -1.84 -0.36 0.00 0.00 0.00 0.00 46.02 43.66 3i85 n GLY 83 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3i85 s GLU 84 N -0.01 3.02 0.12 1.61 2.12 -1.26 -5.04 118.70 119.25 3i85 s GLU 84 Ca 0.00 -0.87 -0.03 0.00 0.36 0.00 0.00 54.97 54.43 3i85 s GLU 84 Cb 0.00 -3.15 -0.05 0.00 0.26 0.00 0.00 34.13 31.20 3i85 s GLU 84 CO 0.00 -0.39 0.32 0.71 -0.54 0.00 0.00 175.26 175.36 3i85 s TYR 85 N 1.42 3.49 -0.04 5.30 1.51 -1.26 -2.11 117.35 125.66 3i85 s TYR 85 Ca 0.02 0.43 0.01 0.00 -1.01 0.00 0.00 57.07 56.52 3i85 s TYR 85 Cb -0.16 -1.91 0.02 0.00 -0.11 0.00 0.00 41.96 39.80 3i85 s TYR 85 CO -0.01 0.48 -0.04 -1.12 -1.11 0.00 0.00 175.55 173.75 3i85 s SER 86 N -2.51 0.79 0.02 2.29 0.01 -0.03 -4.98 113.70 109.28 3i85 s SER 86 Ca 0.39 -0.10 0.02 0.00 1.31 0.00 0.00 55.95 57.56 3i85 s SER 86 Cb -0.12 -0.37 -0.04 0.00 0.21 0.00 0.00 66.02 65.70 3i85 s SER 86 CO 0.26 -0.05 0.01 0.00 0.41 0.00 0.00 173.24 173.87 3i85 s VAL 88 N -1.15 0.77 -0.16 0.00 1.01 0.98 -4.98 120.40 116.87 3i85 s VAL 88 Ca 0.22 -0.30 -0.07 0.00 0.00 0.00 0.00 61.98 61.82 3i85 s VAL 88 Cb -0.12 -0.73 -0.04 0.00 0.00 0.00 0.00 36.38 35.50 3i85 s VAL 88 CO 0.13 0.26 0.08 -0.36 0.00 0.00 0.00 175.10 175.21 3i85 s PHE 89 N 0.55 3.34 -0.12 5.22 0.40 -1.26 -1.36 117.98 124.74 3i85 s PHE 89 Ca -0.09 0.23 -0.02 0.00 -0.60 0.00 0.00 56.93 56.45 3i85 s PHE 89 Cb -0.12 -2.02 -0.03 0.00 0.51 0.00 0.00 43.02 41.36 3i85 s PHE 89 CO 0.01 0.35 -0.04 -0.51 0.70 0.00 0.00 175.22 175.73 3i85 s LEU 90 N -0.13 3.27 0.56 -0.37 1.43 0.41 -4.99 118.68 118.87 3i85 s LEU 90 Ca 0.08 -0.06 -0.00 0.00 -1.03 0.00 0.00 54.13 53.12 3i85 s LEU 90 Cb -0.12 -1.76 0.03 0.00 0.03 0.00 0.00 46.19 44.38 3i85 s LEU 90 CO 0.01 0.26 0.80 -2.16 0.23 0.00 0.00 176.35 175.49 3i85 s PRO 91 N -0.16 2.55 0.54 1.29 0.05 -1.26 0.93 135.00 138.93 3i85 s PRO 91 Ca 0.03 -0.67 -0.19 0.00 0.05 0.00 0.00 61.00 60.22 3i85 s PRO 91 Cb -0.13 -2.45 -0.09 0.00 0.05 0.00 0.00 34.50 31.89 3i85 s PRO 91 CO 0.02 -0.75 0.62 -1.91 0.05 0.00 0.00 177.00 175.03 3i85 n GLU 92 N -2.40 0.63 -0.73 4.56 4.07 -1.25 -4.57 120.64 120.95 3i85 n GLU 92 Ca 0.07 0.24 -0.32 0.00 -0.06 0.00 0.00 57.16 57.10 3i85 n GLU 92 Cb 0.60 -1.75 0.15 0.00 -0.06 0.00 0.00 31.44 30.38 3i85 n GLU 92 CO 0.00 0.00 0.00 -2.30 -0.06 0.00 0.00 177.13 174.77 3i85 n PRO 93 N -0.03 -0.38 0.01 5.31 -0.02 -1.26 -4.96 135.00 133.67 3i85 n PRO 93 Ca 0.12 -0.05 0.11 0.00 -2.02 0.00 0.00 63.50 61.66 3i85 n PRO 93 Cb 0.45 -2.21 0.09 0.00 -0.02 0.00 0.00 33.50 31.81 3i85 n PRO 93 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3i85 n MET 94 N -3.38 0.12 -3.57 -0.52 0.00 -1.26 -4.94 117.12 103.57 3i85 n MET 94 Ca 0.10 0.00 -0.12 0.00 0.00 0.00 0.00 57.70 57.68 3i85 n MET 94 Cb 0.52 -1.54 -0.06 0.00 0.00 0.00 0.00 33.22 32.14 3i85 n MET 94 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 175.97 176.17 3i85 s GLY 95 N -3.28 -0.35 -0.16 3.17 0.00 -1.26 -5.18 107.32 100.26 3i85 s GLY 95 Ca 0.07 1.91 -0.14 0.00 0.00 0.00 0.00 44.72 46.56 3i85 s GLY 95 CO 0.77 1.11 0.43 -1.59 0.00 0.00 0.00 173.10 173.82 3i85 s THR 96 N -0.95 -0.00 0.08 0.90 2.01 -1.26 -5.17 115.64 111.24 3i85 s THR 96 Ca -0.04 0.02 0.01 0.00 0.31 0.00 0.00 61.69 61.99 3i85 s THR 96 Cb -0.01 -0.60 -0.04 0.00 0.01 0.00 0.00 72.50 71.86 3i85 s THR 96 CO 0.03 0.01 -0.06 0.00 -0.69 0.00 0.00 174.62 173.91 3i85 s ALA 97 N 0.44 0.77 -0.16 7.40 0.00 -1.26 -5.15 121.76 123.81 3i85 s ALA 97 Ca -0.02 -1.19 -0.01 0.00 0.00 0.00 0.00 51.96 50.74 3i85 s ALA 97 Cb -0.04 0.17 -0.01 0.00 0.00 0.00 0.00 23.12 23.24 3i85 s ALA 97 CO -0.02 -0.23 -0.13 -0.80 0.00 0.00 0.00 175.76 174.59 3i85 s ASN 98 N -2.72 3.90 -0.19 0.00 0.01 -1.26 -5.11 114.94 109.57 3i85 s ASN 98 Ca 0.06 -0.40 -0.06 0.00 -0.71 0.00 0.00 52.86 51.75 3i85 s ASN 98 Cb 0.03 -1.61 -0.03 0.00 0.41 0.00 0.00 41.25 40.05 3i85 s ASN 98 CO -0.05 0.10 0.02 -0.63 -1.51 0.00 0.00 177.10 175.03 3i85 s ILE 99 N 0.75 4.25 -0.39 0.60 1.01 -1.26 -5.08 121.20 121.08 3i85 s ILE 99 Ca -0.05 -0.22 -0.11 0.00 0.00 0.00 0.00 60.65 60.27 3i85 s ILE 99 Cb -0.15 -2.92 0.03 0.00 0.01 0.00 0.00 42.46 39.43 3i85 s ILE 99 CO 0.01 0.44 0.23 -1.58 0.00 0.00 0.00 174.94 174.04 3i85 s GLN 100 N 0.75 2.82 0.59 2.79 2.00 -1.26 -5.09 119.66 122.25 3i85 s GLN 100 Ca 0.01 -1.12 -0.02 0.00 -2.00 0.00 0.00 55.36 52.23 3i85 s GLN 100 Cb -0.14 -3.78 0.03 0.00 0.80 0.00 0.00 33.01 29.92 3i85 s GLN 100 CO 0.02 -0.75 0.85 -0.51 -0.50 0.00 0.00 175.29 174.40 3i85 s LEU 101 N 1.56 3.19 -0.42 3.68 2.01 -1.26 -5.08 118.68 122.36 3i85 s LEU 101 Ca 0.02 0.26 0.08 0.00 0.01 0.00 0.00 54.13 54.50 3i85 s LEU 101 Cb -0.20 -3.06 0.25 0.00 0.01 0.00 0.00 46.19 43.19 3i85 s LEU 101 CO 0.07 -1.21 0.55 1.41 1.01 0.00 0.00 176.35 178.18 3i85 n HIS 102 N -2.51 0.17 -0.08 0.29 8.25 -1.26 -5.35 115.22 114.73 3i85 n HIS 102 Ca 0.07 -3.64 0.00 0.00 -0.26 0.00 0.00 57.72 53.88 3i85 n HIS 102 Cb 0.59 -0.38 0.00 0.00 1.12 0.00 0.00 29.99 31.33 3i85 n HIS 102 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39