#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1sh4 s VAL 4 N 0.00 2.84 -0.94 0.00 -7.23 -1.26 -4.94 120.40 108.87 1sh4 s VAL 4 Ca 0.00 0.37 -0.24 0.00 -1.81 0.00 0.00 61.98 60.30 1sh4 s VAL 4 Cb 0.00 -2.87 0.02 0.00 0.56 0.00 0.00 36.38 34.09 1sh4 s VAL 4 CO 0.00 -0.26 1.60 -0.75 -0.31 0.00 0.00 175.10 175.38 1sh4 s LYS 5 N -4.16 3.20 0.53 4.82 2.20 -1.26 -4.90 119.74 120.16 1sh4 s LYS 5 Ca 0.69 -0.70 -0.22 0.00 -0.36 0.00 0.00 55.97 55.38 1sh4 s LYS 5 Cb -0.23 -5.10 -0.06 0.00 -1.51 0.00 0.00 37.83 30.92 1sh4 s LYS 5 CO 0.46 -2.57 1.15 0.66 -0.36 0.00 0.00 175.35 174.69 1sh4 n TYR 6 N 10.61 1.58 -4.30 4.03 4.02 -1.26 -3.83 117.16 128.01 1sh4 n TYR 6 Ca 0.31 0.46 -0.24 0.00 -0.01 0.00 0.00 57.90 58.42 1sh4 n TYR 6 Cb 0.50 -2.27 -0.17 0.00 -0.02 0.00 0.00 39.34 37.38 1sh4 n TYR 6 CO 0.00 0.00 0.00 0.71 -1.01 0.00 0.00 176.86 176.56 1sh4 s TYR 7 N -1.35 1.33 0.41 -0.72 2.02 0.30 -4.84 117.35 114.49 1sh4 s TYR 7 Ca 0.70 -0.53 -0.25 0.00 -0.37 0.00 0.00 57.07 56.62 1sh4 s TYR 7 Cb -0.45 -1.04 -0.08 0.00 -0.40 0.00 0.00 41.96 39.98 1sh4 s TYR 7 CO 0.51 -0.33 1.21 0.95 -1.57 0.00 0.00 175.55 176.31 1sh4 s THR 8 N 1.04 2.99 0.40 -0.71 -4.23 -1.26 -3.40 115.64 110.46 1sh4 s THR 8 Ca -0.08 0.84 0.24 0.00 -1.18 0.00 0.00 61.69 61.52 1sh4 s THR 8 Cb -0.15 -3.48 0.41 0.00 1.34 0.00 0.00 72.50 70.63 1sh4 s THR 8 CO -0.01 0.08 1.60 0.25 -0.54 0.00 0.00 174.62 176.01 1sh4 h LEU 9 N 2.61 0.30 -0.58 4.79 6.46 -1.95 0.56 115.31 127.50 1sh4 h LEU 9 Ca -0.49 0.20 0.06 0.00 -0.12 0.00 0.00 57.88 57.54 1sh4 h LEU 9 Cb 1.24 0.20 -0.09 0.00 -0.73 0.00 0.00 40.66 41.28 1sh4 h LEU 9 CO 0.62 -0.31 -0.57 -0.08 -0.62 0.00 0.00 178.44 177.48 1sh4 h GLU 10 N 0.06 -0.27 0.11 1.25 4.81 -1.96 0.46 114.58 119.03 1sh4 h GLU 10 Ca 0.84 0.02 0.00 0.00 -0.13 0.00 0.00 59.36 60.09 1sh4 h GLU 10 Cb 2.37 0.06 -0.01 0.00 0.63 0.00 0.00 28.75 31.80 1sh4 h GLU 10 CO -0.61 -0.18 -0.11 1.49 -0.73 0.00 0.00 179.01 178.86 1sh4 h GLU 11 N -0.28 -0.24 -0.81 1.92 4.57 -0.27 -2.20 114.58 117.27 1sh4 h GLU 11 Ca 0.10 0.02 0.16 0.00 -1.18 0.00 0.00 59.36 58.45 1sh4 h GLU 11 Cb 0.54 0.05 -0.10 0.00 -0.16 0.00 0.00 28.75 29.09 1sh4 h GLU 11 CO -0.70 -0.16 0.36 0.82 -1.18 0.00 0.00 179.01 178.15 1sh4 h ILE 12 N -0.25 0.65 -0.27 2.32 2.04 -0.80 0.27 117.51 121.48 1sh4 h ILE 12 Ca 0.01 -0.17 0.04 0.00 1.00 0.00 0.00 64.86 65.73 1sh4 h ILE 12 Cb 0.24 0.11 -0.01 0.00 -0.74 0.00 0.00 36.82 36.42 1sh4 h ILE 12 CO -0.04 0.09 0.18 1.56 0.00 0.00 0.00 178.15 179.95 1sh4 h GLN 13 N 0.49 0.21 0.00 2.37 1.08 0.51 -1.43 115.11 118.34 1sh4 h GLN 13 Ca 0.45 -0.01 0.00 0.00 -1.45 0.00 0.00 58.65 57.64 1sh4 h GLN 13 Cb 0.70 -0.05 0.00 0.00 -0.05 0.00 0.00 27.48 28.08 1sh4 h GLN 13 CO -0.41 0.14 0.00 0.87 -0.95 0.00 0.00 178.83 178.48 1sh4 h LYS 14 N 0.21 0.00 -2.52 1.46 1.57 -0.11 -3.34 116.57 113.84 1sh4 h LYS 14 Ca 0.11 0.00 -0.80 0.00 -1.87 0.00 0.00 60.65 58.10 1sh4 h LYS 14 Cb 0.19 0.00 -0.28 0.00 0.08 0.00 0.00 32.23 32.22 1sh4 h LYS 14 CO -0.02 0.00 0.84 0.72 -0.57 0.00 0.00 179.45 180.42 1sh4 n HIS 15 N -2.44 2.61 -2.79 -1.35 8.25 -0.54 -4.58 115.22 114.38 1sh4 n HIS 15 Ca 0.04 -2.65 -0.06 0.00 -0.26 0.00 0.00 57.72 54.79 1sh4 n HIS 15 Cb 0.39 -1.18 0.02 0.00 1.12 0.00 0.00 29.99 30.33 1sh4 n HIS 15 CO 0.00 0.00 0.00 -1.71 0.64 0.00 0.00 176.34 175.27 1sh4 n ASN 16 N 0.52 -3.13 -0.87 0.41 2.85 -1.23 -0.67 115.26 113.13 1sh4 n ASN 16 Ca 0.37 -3.01 -0.01 0.00 -0.11 0.00 0.00 54.58 51.82 1sh4 n ASN 16 Cb 0.30 1.65 -0.01 0.00 1.24 0.00 0.00 39.78 42.96 1sh4 n ASN 16 CO 0.00 0.00 0.00 -0.46 -2.11 0.00 0.00 177.26 174.69 1sh4 n ASN 17 N 2.53 -0.04 0.00 1.20 0.23 -1.14 -4.99 115.26 113.05 1sh4 n ASN 17 Ca 0.16 -1.74 0.00 0.00 -0.53 0.00 0.00 54.58 52.47 1sh4 n ASN 17 Cb 0.58 -0.03 0.00 0.00 -2.08 0.00 0.00 39.78 38.24 1sh4 n ASN 17 CO 0.00 0.00 0.00 -0.24 -0.93 0.00 0.00 177.26 176.09 1sh4 n SER 18 N 0.12 0.00 -0.07 0.53 2.88 -1.26 -4.65 113.62 111.17 1sh4 n SER 18 Ca -0.06 0.00 -0.00 0.00 -1.33 0.00 0.00 58.87 57.47 1sh4 n SER 18 Cb 0.75 0.00 0.01 0.00 -0.75 0.00 0.00 64.21 64.22 1sh4 n SER 18 CO 0.00 0.00 0.00 0.29 -1.23 0.00 0.00 175.04 174.10 1sh4 n LYS 19 N 0.00 -0.04 -3.76 -1.46 4.76 -1.26 -4.50 118.16 111.89 1sh4 n LYS 19 Ca 0.00 0.28 -0.10 0.00 -2.87 0.00 0.00 58.31 55.63 1sh4 n LYS 19 Cb 0.00 -0.42 -0.06 0.00 -1.84 0.00 0.00 35.03 32.71 1sh4 n LYS 19 CO 0.00 0.00 0.00 0.45 -1.37 0.00 0.00 177.40 176.48 1sh4 s SER 20 N -5.07 -0.08 -0.30 4.39 0.15 -1.26 -5.05 113.70 106.49 1sh4 s SER 20 Ca -0.03 -0.52 -0.03 0.00 0.70 0.00 0.00 55.95 56.07 1sh4 s SER 20 Cb 0.04 0.43 0.11 0.00 -1.71 0.00 0.00 66.02 64.88 1sh4 s SER 20 CO 0.13 -0.83 0.15 -0.89 1.20 0.00 0.00 173.24 173.00 1sh4 s THR 21 N -3.85 -0.05 0.54 6.45 2.01 -1.26 -2.86 115.64 116.62 1sh4 s THR 21 Ca 0.06 -0.89 -0.03 0.00 0.31 0.00 0.00 61.69 61.14 1sh4 s THR 21 Cb 0.03 -1.00 0.01 0.00 0.01 0.00 0.00 72.50 71.55 1sh4 s THR 21 CO -0.09 -0.76 0.81 0.26 -0.69 0.00 0.00 174.62 174.14 1sh4 s TRP 22 N 1.96 3.19 0.30 4.92 0.52 0.15 -0.69 118.94 129.28 1sh4 s TRP 22 Ca 0.10 0.41 -0.18 0.00 0.02 0.00 0.00 56.10 56.46 1sh4 s TRP 22 Cb -0.17 -2.60 0.02 0.00 -1.15 0.00 0.00 33.47 29.58 1sh4 s TRP 22 CO -0.31 -0.68 0.69 -0.48 0.02 0.00 0.00 176.95 176.19 1sh4 s LEU 23 N -4.81 -0.08 -0.17 2.99 2.34 4.01 -0.12 118.68 122.83 1sh4 s LEU 23 Ca 0.52 -0.79 0.01 0.00 0.06 0.00 0.00 54.13 53.93 1sh4 s LEU 23 Cb -0.10 2.57 0.02 0.00 -0.56 0.00 0.00 46.19 48.11 1sh4 s LEU 23 CO 0.42 -1.39 -0.20 -0.63 -1.06 0.00 0.00 176.35 173.50 1sh4 s ILE 24 N -3.58 2.00 -0.29 1.48 1.01 -1.00 -0.52 121.20 120.29 1sh4 s ILE 24 Ca 0.14 -0.91 0.00 0.00 0.00 0.00 0.00 60.65 59.89 1sh4 s ILE 24 Cb -0.05 -1.80 0.06 0.00 0.01 0.00 0.00 42.46 40.68 1sh4 s ILE 24 CO 0.09 0.53 -0.02 -0.76 0.00 0.00 0.00 174.94 174.77 1sh4 s LEU 25 N 1.24 3.87 -0.96 2.97 1.43 -0.16 -0.90 118.68 126.17 1sh4 s LEU 25 Ca 0.03 -1.41 -0.01 0.00 -1.03 0.00 0.00 54.13 51.71 1sh4 s LEU 25 Cb -0.13 -1.66 -0.01 0.00 0.03 0.00 0.00 46.19 44.41 1sh4 s LEU 25 CO -0.11 -0.26 0.81 1.41 0.23 0.00 0.00 176.35 178.43 1sh4 n HIS 26 N 4.53 -1.87 0.00 0.29 8.25 -1.26 -2.30 115.22 122.86 1sh4 n HIS 26 Ca -0.12 0.76 0.00 0.00 -0.26 0.00 0.00 57.72 58.11 1sh4 n HIS 26 Cb 0.43 -4.39 0.00 0.00 1.12 0.00 0.00 29.99 27.15 1sh4 n HIS 26 CO 0.00 0.00 0.00 0.66 0.64 0.00 0.00 176.34 177.64 1sh4 n TYR 27 N -3.44 0.00 -2.73 4.41 4.01 -1.26 -4.97 117.16 113.19 1sh4 n TYR 27 Ca -0.20 0.00 -0.41 0.00 -0.16 0.00 0.00 57.90 57.13 1sh4 n TYR 27 Cb 0.63 -0.15 -0.04 0.00 -0.31 0.00 0.00 39.34 39.47 1sh4 n TYR 27 CO 0.00 0.00 0.00 0.15 -0.46 0.00 0.00 176.86 176.55 1sh4 s LYS 28 N 0.00 4.70 0.05 -0.72 1.02 -0.97 -1.09 119.74 122.73 1sh4 s LYS 28 Ca 0.00 1.45 -0.12 0.00 0.02 0.00 0.00 55.97 57.32 1sh4 s LYS 28 Cb 0.00 -3.38 -0.06 0.00 -0.52 0.00 0.00 37.83 33.88 1sh4 s LYS 28 CO 0.00 0.22 0.41 0.08 -0.92 0.00 0.00 175.35 175.14 1sh4 s VAL 29 N -0.02 5.06 0.11 3.17 1.01 0.39 -0.99 120.40 129.12 1sh4 s VAL 29 Ca 0.47 0.65 0.09 0.00 0.00 0.00 0.00 61.98 63.19 1sh4 s VAL 29 Cb -0.23 -3.68 -0.04 0.00 0.00 0.00 0.00 36.38 32.43 1sh4 s VAL 29 CO 0.30 0.42 -0.21 -0.31 0.00 0.00 0.00 175.10 175.30 1sh4 s TYR 30 N -1.26 2.46 -0.21 5.22 1.51 0.32 -0.61 117.35 124.79 1sh4 s TYR 30 Ca 0.29 -0.30 -0.03 0.00 -1.01 0.00 0.00 57.07 56.02 1sh4 s TYR 30 Cb -0.15 -1.33 0.07 0.00 -0.11 0.00 0.00 41.96 40.43 1sh4 s TYR 30 CO 0.16 0.35 0.05 0.34 -1.11 0.00 0.00 175.55 175.34 1sh4 s ASP 31 N -2.01 3.02 -0.16 2.29 -1.08 0.08 -2.24 116.67 116.57 1sh4 s ASP 31 Ca 0.16 -0.92 -0.11 0.00 -0.52 0.00 0.00 52.55 51.16 1sh4 s ASP 31 Cb -0.10 -0.58 -0.07 0.00 -1.46 0.00 0.00 42.92 40.71 1sh4 s ASP 31 CO 0.08 -0.33 -0.26 0.18 0.52 0.00 0.00 175.17 175.36 1sh4 n LEU 32 N 5.06 1.56 0.00 -1.34 4.77 0.13 -4.78 117.00 122.39 1sh4 n LEU 32 Ca -0.08 0.26 0.00 0.00 -0.03 0.00 0.00 56.01 56.16 1sh4 n LEU 32 Cb 0.46 -0.61 0.00 0.00 -2.33 0.00 0.00 43.42 40.94 1sh4 n LEU 32 CO 0.12 0.04 0.00 0.41 -1.33 0.00 0.00 177.39 176.63 1sh4 n THR 33 N -4.04 0.00 0.08 -5.08 -1.04 -1.25 -0.83 114.28 102.12 1sh4 n THR 33 Ca -0.26 0.00 -0.20 0.00 -2.04 0.00 0.00 64.05 61.55 1sh4 n THR 33 Cb 0.60 0.00 -0.15 0.00 -1.82 0.00 0.00 70.33 68.96 1sh4 n THR 33 CO 0.00 0.00 0.00 0.11 -0.64 0.00 0.00 175.07 174.54 1sh4 h LYS 34 N 0.00 0.34 -0.62 -2.82 1.57 -1.94 -3.38 116.57 109.71 1sh4 h LYS 34 Ca 0.00 -0.58 0.07 0.00 -1.87 0.00 0.00 60.65 58.28 1sh4 h LYS 34 Cb 0.00 0.21 -0.04 0.00 0.08 0.00 0.00 32.23 32.49 1sh4 h LYS 34 CO 0.00 1.23 0.41 0.35 -0.57 0.00 0.00 179.45 180.88 1sh4 h PHE 35 N 0.09 0.58 -0.43 -1.35 3.57 -1.37 0.97 116.94 119.01 1sh4 h PHE 35 Ca -0.26 0.02 0.07 0.00 3.53 0.00 0.00 57.97 61.32 1sh4 h PHE 35 Cb 2.06 -0.19 -0.07 0.00 2.79 0.00 0.00 35.95 40.54 1sh4 h PHE 35 CO 0.08 0.30 -0.17 1.28 -2.23 0.00 0.00 178.31 177.57 1sh4 n LEU 36 N -4.48 -0.28 0.22 0.59 4.77 -1.26 -0.18 117.00 116.39 1sh4 n LEU 36 Ca 0.09 0.75 0.07 0.00 -0.03 0.00 0.00 56.01 56.89 1sh4 n LEU 36 Cb 0.27 -0.17 0.52 0.00 -2.33 0.00 0.00 43.42 41.71 1sh4 n LEU 36 CO 0.34 -0.67 0.85 -0.33 -1.33 0.00 0.00 177.39 176.25 1sh4 h GLU 37 N 0.00 0.00 0.01 3.23 5.08 -1.05 -3.15 114.58 118.70 1sh4 h GLU 37 Ca 0.15 0.00 -0.41 0.00 -1.00 0.00 0.00 59.36 58.10 1sh4 h GLU 37 Cb 0.25 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 29.44 1sh4 h GLU 37 CO -0.43 0.24 -2.42 -1.91 -1.00 0.00 0.00 179.01 173.49 1sh4 n GLU 38 N -3.95 0.64 -1.68 2.33 2.13 0.75 -5.01 120.64 115.85 1sh4 n GLU 38 Ca -0.02 0.21 -0.50 0.00 0.66 0.00 0.00 57.16 57.51 1sh4 n GLU 38 Cb 0.32 -1.53 -0.05 0.00 0.27 0.00 0.00 31.44 30.44 1sh4 n GLU 38 CO 0.00 0.00 0.00 1.58 -0.41 0.00 0.00 177.13 178.30 1sh4 n HIS 39 N -3.61 2.24 0.28 4.31 -0.00 0.41 -4.89 115.22 113.96 1sh4 n HIS 39 Ca -0.47 0.16 0.16 0.00 0.46 0.00 0.00 57.72 58.02 1sh4 n HIS 39 Cb 0.95 -2.60 0.82 0.00 -0.12 0.00 0.00 29.99 29.05 1sh4 n HIS 39 CO 0.00 0.00 0.00 -1.00 0.46 0.00 0.00 176.34 175.80 1sh4 h PRO 40 N 8.30 0.00 0.00 1.57 0.13 -1.93 0.51 132.00 140.59 1sh4 h PRO 40 Ca -0.48 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.65 1sh4 h PRO 40 Cb 1.28 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.41 1sh4 h PRO 40 CO 0.94 0.07 0.00 0.41 -0.23 0.00 0.00 178.00 179.19 1sh4 n GLY 41 N -0.65 -0.99 0.00 1.56 0.00 -1.26 -5.01 105.19 98.84 1sh4 n GLY 41 Ca -0.02 0.04 0.00 0.00 0.00 0.00 0.00 46.02 46.05 1sh4 n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1sh4 n GLY 42 N -0.46 1.92 0.13 -0.02 0.00 0.17 -4.55 105.19 102.39 1sh4 n GLY 42 Ca 0.02 -1.93 -0.23 0.00 0.00 0.00 0.00 46.02 43.88 1sh4 n GLY 42 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 173.32 174.37 1sh4 h GLU 43 N 0.00 0.40 -0.69 1.61 -0.00 -1.77 -3.35 114.58 110.79 1sh4 h GLU 43 Ca 0.00 -0.69 -0.04 0.00 -0.00 0.00 0.00 59.36 58.63 1sh4 h GLU 43 Cb 0.00 0.26 -0.03 0.00 -0.00 0.00 0.00 28.75 28.98 1sh4 h GLU 43 CO 0.00 1.33 0.28 0.93 -0.00 0.00 0.00 179.01 181.55 1sh4 h GLU 44 N -0.09 1.01 0.00 1.06 3.07 -1.88 0.23 114.58 117.97 1sh4 h GLU 44 Ca -0.24 -0.17 0.00 0.00 -0.50 0.00 0.00 59.36 58.45 1sh4 h GLU 44 Cb 1.93 -0.17 0.00 0.00 -0.84 0.00 0.00 28.75 29.67 1sh4 h GLU 44 CO 0.19 0.82 0.00 1.25 -1.40 0.00 0.00 179.01 179.87 1sh4 h HIS 45 N 0.99 0.00 0.20 4.33 6.17 -1.80 0.30 115.15 125.34 1sh4 h HIS 45 Ca 0.23 0.00 -0.27 0.00 0.71 0.00 0.00 60.37 61.04 1sh4 h HIS 45 Cb 0.19 0.00 0.03 0.00 2.52 0.00 0.00 27.41 30.14 1sh4 h HIS 45 CO 0.02 0.00 -1.21 -0.07 0.71 0.00 0.00 177.93 177.38 1sh4 h LEU 46 N 0.00 0.65 -0.40 0.26 3.38 -0.81 -3.30 115.31 115.10 1sh4 h LEU 46 Ca 0.00 -0.93 -0.02 0.00 0.09 0.00 0.00 57.88 57.02 1sh4 h LEU 46 Cb 0.53 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 41.05 1sh4 h LEU 46 CO 0.00 1.58 0.16 -0.09 0.09 0.00 0.00 178.44 180.18 1sh4 h ARG 47 N -0.10 0.60 -0.81 1.13 2.43 -0.23 0.23 114.38 117.62 1sh4 h ARG 47 Ca -0.22 -0.11 0.12 0.00 -0.81 0.00 0.00 59.98 58.97 1sh4 h ARG 47 Cb 1.92 -0.10 -0.13 0.00 -0.42 0.00 0.00 29.97 31.24 1sh4 h ARG 47 CO 0.21 0.56 -0.33 -1.91 -1.51 0.00 0.00 179.97 176.99 1sh4 n GLU 48 N -4.65 -0.20 0.10 0.20 2.13 0.10 -1.59 120.64 116.73 1sh4 n GLU 48 Ca -0.00 1.25 -0.17 0.00 0.66 0.00 0.00 57.16 58.90 1sh4 n GLU 48 Cb 0.14 -1.86 -0.13 0.00 0.27 0.00 0.00 31.44 29.87 1sh4 n GLU 48 CO 0.00 0.00 0.00 1.96 -0.41 0.00 0.00 177.13 178.68 1sh4 h GLN 49 N 0.00 0.33 -6.51 5.31 1.08 -1.44 -3.49 115.11 110.39 1sh4 h GLN 49 Ca 0.27 -0.52 -0.53 0.00 -1.45 0.00 0.00 58.65 56.42 1sh4 h GLN 49 Cb 0.48 0.19 0.23 0.00 -0.05 0.00 0.00 27.48 28.32 1sh4 h GLN 49 CO -0.80 1.23 -1.11 0.00 -0.95 0.00 0.00 178.83 177.20 1sh4 n ALA 50 N -2.56 -3.77 -0.45 3.87 0.00 0.73 -3.93 120.51 114.41 1sh4 n ALA 50 Ca -0.09 -0.75 0.00 0.00 0.00 0.00 0.00 53.44 52.60 1sh4 n ALA 50 Cb 1.00 -1.53 0.00 0.00 0.00 0.00 0.00 19.45 18.92 1sh4 n ALA 50 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1sh4 n GLY 51 N 2.22 0.73 0.00 0.00 0.00 0.82 -4.84 105.19 104.12 1sh4 n GLY 51 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.05 1sh4 n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1sh4 n GLY 52 N -2.00 -0.92 0.00 -0.02 0.00 -1.25 -3.23 105.19 97.76 1sh4 n GLY 52 Ca 0.00 -1.30 0.00 0.00 0.00 0.00 0.00 46.02 44.72 1sh4 n GLY 52 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1sh4 n ASP 53 N 2.40 0.00 -0.50 1.61 -0.08 -1.25 -3.19 116.55 115.54 1sh4 n ASP 53 Ca 0.00 0.00 0.04 0.00 -1.51 0.00 0.00 54.79 53.32 1sh4 n ASP 53 Cb 0.00 0.00 0.06 0.00 2.34 0.00 0.00 41.12 43.52 1sh4 n ASP 53 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1sh4 n ALA 54 N 0.20 2.25 0.07 -1.67 0.00 -0.08 -4.78 120.51 116.50 1sh4 n ALA 54 Ca 0.00 -1.84 -0.13 0.00 0.00 0.00 0.00 53.44 51.47 1sh4 n ALA 54 Cb 0.00 -0.48 -0.09 0.00 0.00 0.00 0.00 19.45 18.88 1sh4 n ALA 54 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 1sh4 h THR 55 N 4.42 0.99 -0.12 0.00 2.02 -1.75 0.14 112.91 118.61 1sh4 h THR 55 Ca -0.03 -0.83 0.03 0.00 0.77 0.00 0.00 66.41 66.35 1sh4 h THR 55 Cb 1.31 1.48 -0.03 0.00 -1.74 0.00 0.00 68.15 69.17 1sh4 h THR 55 CO 0.01 0.19 -0.06 -0.08 0.37 0.00 0.00 175.52 175.95 1sh4 h GLU 56 N -0.62 -0.06 -0.89 6.66 4.81 -1.89 -1.98 114.58 120.61 1sh4 h GLU 56 Ca -0.02 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.21 1sh4 h GLU 56 Cb 0.47 0.01 -0.04 0.00 0.63 0.00 0.00 28.75 29.81 1sh4 h GLU 56 CO 0.03 -0.04 0.57 -0.91 -0.73 0.00 0.00 179.01 177.94 1sh4 h ASN 57 N -0.06 1.05 -0.16 1.04 4.21 -1.90 0.21 115.58 119.97 1sh4 h ASN 57 Ca 0.07 -0.05 -0.01 0.00 1.21 0.00 0.00 56.30 57.52 1sh4 h ASN 57 Cb 0.16 -0.26 -0.01 0.00 -1.12 0.00 0.00 38.32 37.08 1sh4 h ASN 57 CO -0.16 0.78 0.07 0.15 -1.29 0.00 0.00 177.43 176.99 1sh4 h PHE 58 N 1.22 0.28 0.04 1.19 3.57 -0.32 -2.31 116.94 120.61 1sh4 h PHE 58 Ca 0.32 -0.00 -0.33 0.00 3.53 0.00 0.00 57.97 61.49 1sh4 h PHE 58 Cb -0.10 -0.09 -0.04 0.00 2.79 0.00 0.00 35.95 38.51 1sh4 h PHE 58 CO -0.00 0.23 -1.91 0.39 -2.23 0.00 0.00 178.31 174.79 1sh4 n GLU 59 N -4.44 0.68 0.09 1.11 -0.58 -0.78 0.57 120.64 117.29 1sh4 n GLU 59 Ca 0.00 0.25 -0.12 0.00 -0.42 0.00 0.00 57.16 56.87 1sh4 n GLU 59 Cb 0.13 -1.73 -0.05 0.00 -0.57 0.00 0.00 31.44 29.22 1sh4 n GLU 59 CO 0.00 0.00 0.00 0.22 -0.48 0.00 0.00 177.13 176.87 1sh4 h ASP 60 N 0.03 -0.52 -0.19 1.62 3.58 -0.56 -2.28 116.42 118.10 1sh4 h ASP 60 Ca -0.37 0.06 -0.03 0.00 0.42 0.00 0.00 57.03 57.12 1sh4 h ASP 60 Cb 2.04 0.20 -0.01 0.00 1.72 0.00 0.00 39.33 43.28 1sh4 h ASP 60 CO 0.07 -0.26 0.02 0.58 -2.88 0.00 0.00 179.24 176.77 1sh4 h VAL 61 N -0.34 1.24 -4.60 2.25 2.07 -1.56 -3.49 116.25 111.83 1sh4 h VAL 61 Ca 0.03 -0.80 0.00 0.00 0.82 0.00 0.00 66.70 66.76 1sh4 h VAL 61 Cb 0.37 1.40 0.00 0.00 -1.52 0.00 0.00 31.29 31.54 1sh4 h VAL 61 CO -0.12 0.24 -0.08 0.61 0.02 0.00 0.00 177.57 178.25 1sh4 n GLY 62 N -0.37 -0.98 0.00 2.17 0.00 0.19 -4.98 105.19 101.23 1sh4 n GLY 62 Ca -0.04 0.38 0.00 0.00 0.00 0.00 0.00 46.02 46.36 1sh4 n GLY 62 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1sh4 n HIS 63 N -1.26 0.00 0.00 1.61 8.25 -1.00 -4.96 115.22 117.85 1sh4 n HIS 63 Ca 0.02 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.48 1sh4 n HIS 63 Cb 0.46 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.57 1sh4 n HIS 63 CO 0.00 0.00 0.00 0.43 0.64 0.00 0.00 176.34 177.41 1sh4 n SER 64 N 0.00 0.00 -0.31 0.41 7.64 -1.26 0.77 113.62 120.87 1sh4 n SER 64 Ca 0.00 0.00 0.01 0.00 1.01 0.00 0.00 58.87 59.89 1sh4 n SER 64 Cb 0.00 0.00 0.07 0.00 -1.01 0.00 0.00 64.21 63.27 1sh4 n SER 64 CO 0.00 0.00 0.00 0.71 -3.01 0.00 0.00 175.04 172.74 1sh4 h THR 65 N 0.00 0.09 -0.80 0.44 1.35 -1.99 0.15 112.91 112.15 1sh4 h THR 65 Ca 0.00 0.00 0.15 0.00 -0.55 0.00 0.00 66.41 66.01 1sh4 h THR 65 Cb 0.00 0.09 -0.15 0.00 -1.73 0.00 0.00 68.15 66.37 1sh4 h THR 65 CO 0.00 0.00 -0.24 -0.67 -0.25 0.00 0.00 175.52 174.36 1sh4 n ASP 66 N -5.51 -0.36 0.09 5.36 -0.08 -1.26 -0.37 116.55 114.42 1sh4 n ASP 66 Ca 0.11 1.39 -0.05 0.00 -1.51 0.00 0.00 54.79 54.72 1sh4 n ASP 66 Cb 0.41 -0.39 0.12 0.00 2.34 0.00 0.00 41.12 43.61 1sh4 n ASP 66 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1sh4 h ALA 67 N 1.45 0.85 -0.03 -1.67 0.00 -1.14 0.14 119.26 118.85 1sh4 h ALA 67 Ca 0.35 -0.56 -0.00 0.00 0.00 0.00 0.00 54.91 54.71 1sh4 h ALA 67 Cb 0.55 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.26 1sh4 h ALA 67 CO -0.82 0.74 0.01 0.00 0.00 0.00 0.00 179.25 179.19 1sh4 h ARG 68 N 0.15 0.04 -0.36 0.00 2.47 -0.14 -0.19 114.38 116.36 1sh4 h ARG 68 Ca -0.01 -0.01 0.00 0.00 -1.26 0.00 0.00 59.98 58.71 1sh4 h ARG 68 Cb 1.13 -0.01 -0.02 0.00 -1.65 0.00 0.00 29.97 29.42 1sh4 h ARG 68 CO 0.09 0.19 0.23 1.49 0.56 0.00 0.00 179.97 182.53 1sh4 h GLU 69 N -0.11 0.47 -0.73 0.04 4.57 -0.71 -1.33 114.58 116.78 1sh4 h GLU 69 Ca 0.01 -0.03 0.12 0.00 -1.18 0.00 0.00 59.36 58.28 1sh4 h GLU 69 Cb 0.16 -0.11 -0.08 0.00 -0.16 0.00 0.00 28.75 28.56 1sh4 h GLU 69 CO -0.00 0.31 0.33 1.25 -1.18 0.00 0.00 179.01 179.72 1sh4 h LEU 70 N 0.48 0.38 -2.40 1.64 5.85 -0.59 -2.81 115.31 117.86 1sh4 h LEU 70 Ca 0.13 0.08 -0.00 0.00 0.84 0.00 0.00 57.88 58.93 1sh4 h LEU 70 Cb -0.05 0.03 -0.00 0.00 0.37 0.00 0.00 40.66 41.01 1sh4 h LEU 70 CO -0.03 0.19 -0.02 0.77 -0.34 0.00 0.00 178.44 179.01 1sh4 h SER 71 N 0.53 0.00 -0.99 1.25 4.64 0.18 0.26 113.55 119.42 1sh4 h SER 71 Ca 0.38 0.00 0.21 0.00 -0.47 0.00 0.00 61.79 61.91 1sh4 h SER 71 Cb 0.50 0.00 -0.10 0.00 -0.31 0.00 0.00 62.40 62.49 1sh4 h SER 71 CO -0.33 0.02 0.62 0.11 -0.87 0.00 0.00 176.83 176.37 1sh4 h LYS 72 N 0.00 0.62 0.00 4.77 1.57 -1.49 0.24 116.57 122.29 1sh4 h LYS 72 Ca -0.00 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 1sh4 h LYS 72 Cb 0.18 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 32.35 1sh4 h LYS 72 CO 0.00 0.41 0.00 0.00 -0.57 0.00 0.00 179.45 179.29 1sh4 h THR 73 N 0.64 0.00 0.00 -0.16 1.03 -0.65 -3.28 112.91 110.49 1sh4 h THR 73 Ca 0.56 -0.48 -0.02 0.00 -0.01 0.00 0.00 66.41 66.47 1sh4 h THR 73 Cb 1.05 1.39 -0.00 0.00 -1.07 0.00 0.00 68.15 69.52 1sh4 h THR 73 CO -0.34 0.00 -1.85 0.49 -0.01 0.00 0.00 175.52 173.81 1sh4 n PHE 74 N -2.47 0.00 -1.62 0.00 3.72 0.43 -4.99 117.46 112.54 1sh4 n PHE 74 Ca 0.04 0.00 -0.33 0.00 -0.05 0.00 0.00 57.45 57.10 1sh4 n PHE 74 Cb 0.37 -0.44 0.07 0.00 -0.94 0.00 0.00 39.48 38.53 1sh4 n PHE 74 CO 0.00 0.00 0.00 0.42 -0.05 0.00 0.00 176.76 177.13 1sh4 s ILE 75 N -3.20 2.93 0.00 4.37 1.01 0.57 -0.74 121.20 126.14 1sh4 s ILE 75 Ca -0.07 0.43 0.00 0.00 0.00 0.00 0.00 60.65 61.02 1sh4 s ILE 75 Cb 0.11 -2.95 0.00 0.00 0.01 0.00 0.00 42.46 39.63 1sh4 s ILE 75 CO 0.75 -0.27 0.00 2.30 0.00 0.00 0.00 174.94 177.72 1sh4 n ILE 76 N -2.58 0.00 0.00 2.92 -5.35 0.22 -4.73 119.36 109.83 1sh4 n ILE 76 Ca 0.11 0.00 0.00 0.00 -0.27 0.00 0.00 62.75 62.59 1sh4 n ILE 76 Cb 0.51 -0.36 0.00 0.00 -1.74 0.00 0.00 39.64 38.06 1sh4 n ILE 76 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1sh4 n GLY 77 N 2.46 -0.51 3.40 3.28 0.00 -1.04 -4.46 105.19 108.32 1sh4 n GLY 77 Ca 0.00 0.31 -0.20 0.00 0.00 0.00 0.00 46.02 46.14 1sh4 n GLY 77 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1sh4 s GLU 78 N 0.00 1.52 0.00 1.61 2.02 -1.25 -0.47 118.70 122.13 1sh4 s GLU 78 Ca 0.00 -1.81 0.02 0.00 0.02 0.00 0.00 54.97 53.21 1sh4 s GLU 78 Cb 0.00 -0.79 0.08 0.00 0.10 0.00 0.00 34.13 33.52 1sh4 s GLU 78 CO 0.00 -0.13 1.06 1.47 0.02 0.00 0.00 175.26 177.68 1sh4 n LEU 79 N -0.57 0.41 -0.35 1.80 -0.00 -0.25 -0.54 117.00 117.50 1sh4 n LEU 79 Ca -0.03 -0.20 0.02 0.00 -0.00 0.00 0.00 56.01 55.80 1sh4 n LEU 79 Cb 0.65 -0.05 -0.01 0.00 -0.00 0.00 0.00 43.42 44.01 1sh4 n LEU 79 CO 0.40 0.10 -0.13 1.57 -0.00 0.00 0.00 177.39 179.33 1sh4 n HIS 80 N -0.28 -0.95 1.41 1.47 -0.00 -1.22 -4.18 115.22 111.47 1sh4 n HIS 80 Ca 0.03 0.52 0.14 0.00 -0.00 0.00 0.00 57.72 58.40 1sh4 n HIS 80 Cb 0.06 -1.01 0.46 0.00 -0.00 0.00 0.00 29.99 29.51 1sh4 n HIS 80 CO 0.00 0.00 0.00 -0.35 -0.00 0.00 0.00 176.34 175.99 1sh4 n PRO 81 N -2.19 1.62 -1.09 1.57 -0.04 -1.26 -2.14 135.00 131.47 1sh4 n PRO 81 Ca -0.01 -1.00 -0.23 0.00 -0.04 0.00 0.00 63.50 62.22 1sh4 n PRO 81 Cb 0.14 -1.48 0.13 0.00 -0.04 0.00 0.00 33.50 32.25 1sh4 n PRO 81 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1sh4 n ASP 82 N 0.18 4.61 0.07 3.54 2.03 -1.26 -4.27 116.55 121.46 1sh4 n ASP 82 Ca 0.17 -3.43 0.00 0.00 0.52 0.00 0.00 54.79 52.05 1sh4 n ASP 82 Cb 0.38 -0.85 0.00 0.00 -0.72 0.00 0.00 41.12 39.93 1sh4 n ASP 82 CO 0.00 0.00 0.00 0.47 -1.92 0.00 0.00 177.20 175.75 1sh4 n ASP 83 N -0.82 -0.93 0.00 1.67 9.92 -1.25 -4.99 116.55 120.15 1sh4 n ASP 83 Ca 0.52 0.27 0.00 0.00 -0.53 0.00 0.00 54.79 55.05 1sh4 n ASP 83 Cb 1.28 1.09 0.00 0.00 -0.64 0.00 0.00 41.12 42.85 1sh4 n ASP 83 CO 0.00 0.00 0.00 0.54 0.13 0.00 0.00 177.20 177.87