#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 0.46 0.02 0.00 -7.23 -1.26 -5.09 120.40 107.30 1sh4 s VAL 4 Ca 0.00 -1.08 -0.14 0.00 -1.81 0.00 0.00 61.98 58.94 1sh4 s VAL 4 Cb 0.00 -0.59 -0.34 0.00 0.56 0.00 0.00 36.38 36.01 1sh4 s VAL 4 CO 0.00 -0.43 0.94 0.50 -0.31 0.00 0.00 175.10 175.80 1sh4 h LYS 5 N 4.46 0.50 -2.10 4.82 3.64 -1.95 -3.51 116.57 122.43 1sh4 h LYS 5 Ca -0.35 -0.86 0.00 0.00 -1.27 0.00 0.00 60.65 58.17 1sh4 h LYS 5 Cb 1.20 0.32 0.00 0.00 -0.41 0.00 0.00 32.23 33.34 1sh4 h LYS 5 CO 0.42 1.41 -0.54 0.66 -2.27 0.00 0.00 179.45 179.13 1sh4 n TYR 6 N -3.68 -2.44 -3.72 1.91 4.01 -1.26 -5.02 117.16 106.95 1sh4 n TYR 6 Ca -0.18 1.32 -0.23 0.00 -0.16 0.00 0.00 57.90 58.65 1sh4 n TYR 6 Cb 1.10 -2.30 -0.18 0.00 -0.31 0.00 0.00 39.34 37.65 1sh4 n TYR 6 CO 0.00 0.00 0.00 0.71 -0.46 0.00 0.00 176.86 177.11 1sh4 s TYR 7 N -4.27 0.44 0.36 -0.72 2.02 0.25 -4.89 117.35 110.55 1sh4 s TYR 7 Ca 0.00 -0.09 -0.28 0.00 -0.37 0.00 0.00 57.07 56.33 1sh4 s TYR 7 Cb 0.00 -0.70 -0.11 0.00 -0.40 0.00 0.00 41.96 40.75 1sh4 s TYR 7 CO 0.00 -0.32 1.51 0.25 -1.57 0.00 0.00 175.55 175.42 1sh4 n THR 8 N 5.20 1.84 -0.33 -0.71 -2.24 -1.26 -3.66 114.28 113.12 1sh4 n THR 8 Ca -0.06 -0.46 0.27 0.00 -2.27 0.00 0.00 64.05 61.53 1sh4 n THR 8 Cb 0.50 -1.99 0.51 0.00 -2.10 0.00 0.00 70.33 67.25 1sh4 n THR 8 CO 0.00 0.00 0.00 0.25 -0.57 0.00 0.00 175.07 174.75 1sh4 h LEU 9 N 3.27 0.43 -0.41 3.22 6.46 -1.95 0.55 115.31 126.89 1sh4 h LEU 9 Ca -0.50 0.22 0.08 0.00 -0.12 0.00 0.00 57.88 57.55 1sh4 h LEU 9 Cb 1.24 0.19 -0.09 0.00 -0.73 0.00 0.00 40.66 41.27 1sh4 h LEU 9 CO 0.67 -0.25 -0.36 -0.08 -0.62 0.00 0.00 178.44 177.80 1sh4 h GLU 10 N 0.20 -0.26 0.06 1.25 4.81 -1.95 0.52 114.58 119.21 1sh4 h GLU 10 Ca 0.77 0.02 -0.00 0.00 -0.13 0.00 0.00 59.36 60.02 1sh4 h GLU 10 Cb 1.87 0.06 0.00 0.00 0.63 0.00 0.00 28.75 31.31 1sh4 h GLU 10 CO -0.67 -0.18 -0.03 1.49 -0.73 0.00 0.00 179.01 178.90 1sh4 h GLU 11 N -0.27 -0.08 -0.96 1.92 4.57 -0.33 -2.76 114.58 116.67 1sh4 h GLU 11 Ca 0.16 0.01 0.22 0.00 -1.18 0.00 0.00 59.36 58.57 1sh4 h GLU 11 Cb 0.55 0.02 -0.12 0.00 -0.16 0.00 0.00 28.75 29.04 1sh4 h GLU 11 CO -0.55 -0.02 0.52 0.82 -1.18 0.00 0.00 179.01 178.60 1sh4 h ILE 12 N -0.12 0.56 -0.54 2.32 2.04 -0.24 0.31 117.51 121.83 1sh4 h ILE 12 Ca -0.01 -0.19 0.08 0.00 1.00 0.00 0.00 64.86 65.74 1sh4 h ILE 12 Cb 0.10 -0.05 -0.03 0.00 -0.74 0.00 0.00 36.82 36.10 1sh4 h ILE 12 CO 0.01 0.10 0.36 1.56 0.00 0.00 0.00 178.15 180.19 1sh4 h GLN 13 N 0.55 0.41 0.00 2.37 1.08 0.32 -0.77 115.11 119.08 1sh4 h GLN 13 Ca 0.59 -0.02 0.00 0.00 -1.45 0.00 0.00 58.65 57.77 1sh4 h GLN 13 Cb 1.08 -0.09 0.00 0.00 -0.05 0.00 0.00 27.48 28.41 1sh4 h GLN 13 CO -0.47 0.27 0.00 0.87 -0.95 0.00 0.00 178.83 178.55 1sh4 h LYS 14 N 0.43 0.00 -3.48 1.46 6.56 -0.31 -3.38 116.57 117.84 1sh4 h LYS 14 Ca 0.24 0.00 -0.71 0.00 -1.06 0.00 0.00 60.65 59.13 1sh4 h LYS 14 Cb 0.40 0.00 -0.35 0.00 -0.57 0.00 0.00 32.23 31.71 1sh4 h LYS 14 CO -0.06 0.00 -0.23 -1.01 -2.06 0.00 0.00 179.45 176.08 1sh4 s HIS 15 N -3.64 3.61 0.00 -1.35 3.76 -0.29 -4.86 115.29 112.52 1sh4 s HIS 15 Ca 0.01 -2.80 0.07 0.00 -0.15 0.00 0.00 55.06 52.19 1sh4 s HIS 15 Cb 0.09 -3.25 0.11 0.00 1.11 0.00 0.00 32.58 30.65 1sh4 s HIS 15 CO 0.48 -0.81 0.97 0.27 -0.85 0.00 0.00 174.74 174.80 1sh4 n ASN 16 N 3.05 0.18 0.00 1.40 6.94 0.32 -0.56 115.26 126.59 1sh4 n ASN 16 Ca 0.14 -1.84 0.00 0.00 -0.02 0.00 0.00 54.58 52.86 1sh4 n ASN 16 Cb 0.38 -0.15 0.00 0.00 -2.36 0.00 0.00 39.78 37.65 1sh4 n ASN 16 CO 0.00 0.00 0.00 -3.20 -1.03 0.00 0.00 177.26 173.03 1sh4 n ASN 17 N 0.13 0.00 -0.33 0.53 2.85 0.01 -4.75 115.26 113.70 1sh4 n ASN 17 Ca -0.01 0.00 0.19 0.00 -0.11 0.00 0.00 54.58 54.65 1sh4 n ASN 17 Cb 0.79 0.00 0.36 0.00 1.24 0.00 0.00 39.78 42.17 1sh4 n ASN 17 CO 0.00 0.00 0.00 -1.54 -2.11 0.00 0.00 177.26 173.61 1sh4 n SER 18 N 0.00 0.00 -0.10 1.20 3.41 -1.26 0.18 113.62 117.05 1sh4 n SER 18 Ca 0.00 1.65 -0.02 0.00 -0.26 0.00 0.00 58.87 60.24 1sh4 n SER 18 Cb 0.00 -0.65 -0.02 0.00 -0.26 0.00 0.00 64.21 63.28 1sh4 n SER 18 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 175.04 176.05 1sh4 n LYS 19 N -5.40 -0.10 0.00 4.33 3.00 -1.26 -4.83 118.16 113.90 1sh4 n LYS 19 Ca 0.27 0.37 0.00 0.00 -0.00 0.00 0.00 58.31 58.95 1sh4 n LYS 19 Cb 0.89 -0.55 0.00 0.00 0.00 0.00 0.00 35.03 35.37 1sh4 n LYS 19 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.40 176.27 1sh4 n SER 20 N -4.31 0.00 -3.98 3.14 3.41 0.13 -5.02 113.62 106.99 1sh4 n SER 20 Ca 0.01 0.00 -0.31 0.00 -0.26 0.00 0.00 58.87 58.31 1sh4 n SER 20 Cb 0.07 0.00 -0.15 0.00 -0.26 0.00 0.00 64.21 63.87 1sh4 n SER 20 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 175.04 173.99 1sh4 s THR 21 N -2.00 2.05 -0.14 6.66 2.01 -1.23 -0.52 115.64 122.47 1sh4 s THR 21 Ca 0.00 -2.16 -0.08 0.00 0.31 0.00 0.00 61.69 59.77 1sh4 s THR 21 Cb 0.00 -2.50 -0.04 0.00 0.01 0.00 0.00 72.50 69.96 1sh4 s THR 21 CO 0.00 -0.58 0.13 0.26 -0.69 0.00 0.00 174.62 173.74 1sh4 s TRP 22 N 1.02 3.51 0.08 4.92 0.52 0.27 -0.99 118.94 128.28 1sh4 s TRP 22 Ca 0.10 0.43 -0.03 0.00 0.02 0.00 0.00 56.10 56.62 1sh4 s TRP 22 Cb -0.19 -2.00 -0.03 0.00 -1.15 0.00 0.00 33.47 30.10 1sh4 s TRP 22 CO -0.10 0.57 0.04 -0.48 0.02 0.00 0.00 176.95 177.00 1sh4 s LEU 23 N -0.57 2.09 -0.25 2.99 0.05 3.62 0.57 118.68 127.19 1sh4 s LEU 23 Ca 0.12 -0.98 -0.03 0.00 0.05 0.00 0.00 54.13 53.30 1sh4 s LEU 23 Cb -0.12 0.41 0.02 0.00 -2.05 0.00 0.00 46.19 44.45 1sh4 s LEU 23 CO 0.02 -0.66 -0.04 -0.63 -0.55 0.00 0.00 176.35 174.48 1sh4 s ILE 24 N -3.94 3.10 -0.34 1.48 1.01 -1.09 -0.15 121.20 121.27 1sh4 s ILE 24 Ca 0.11 -0.85 -0.00 0.00 0.00 0.00 0.00 60.65 59.90 1sh4 s ILE 24 Cb 0.07 -2.53 0.08 0.00 0.01 0.00 0.00 42.46 40.09 1sh4 s ILE 24 CO -0.07 0.25 0.06 -0.76 0.00 0.00 0.00 174.94 174.42 1sh4 s LEU 25 N 1.38 4.49 -0.71 2.97 1.43 0.04 -0.71 118.68 127.57 1sh4 s LEU 25 Ca 0.02 -1.75 -0.01 0.00 -1.03 0.00 0.00 54.13 51.36 1sh4 s LEU 25 Cb -0.16 -1.71 -0.01 0.00 0.03 0.00 0.00 46.19 44.34 1sh4 s LEU 25 CO -0.04 -0.37 0.60 1.41 0.23 0.00 0.00 176.35 178.18 1sh4 n HIS 26 N 4.50 -1.37 0.00 0.29 8.25 -1.26 -2.70 115.22 122.93 1sh4 n HIS 26 Ca -0.06 0.56 0.00 0.00 -0.26 0.00 0.00 57.72 57.97 1sh4 n HIS 26 Cb 0.42 -3.80 0.00 0.00 1.12 0.00 0.00 29.99 27.73 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 -2.84 0.00 -2.99 4.41 4.01 -1.26 -4.97 117.16 113.52 1sh4 n TYR 27 Ca -0.15 0.00 -0.40 0.00 -0.16 0.00 0.00 57.90 57.20 1sh4 n TYR 27 Cb 0.60 -0.20 -0.06 0.00 -0.31 0.00 0.00 39.34 39.37 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 4.52 -0.04 -0.72 1.02 -1.10 -0.82 119.74 122.60 1sh4 s LYS 28 Ca 0.00 1.11 -0.15 0.00 0.02 0.00 0.00 55.97 56.95 1sh4 s LYS 28 Cb 0.00 -3.30 -0.05 0.00 -0.52 0.00 0.00 37.83 33.96 1sh4 s LYS 28 CO 0.00 0.47 0.39 0.08 -0.92 0.00 0.00 175.35 175.37 1sh4 s VAL 29 N -0.75 5.11 -0.11 3.17 1.01 0.68 -0.78 120.40 128.74 1sh4 s VAL 29 Ca 0.36 0.79 -0.02 0.00 0.00 0.00 0.00 61.98 63.12 1sh4 s VAL 29 Cb -0.22 -3.70 0.04 0.00 0.00 0.00 0.00 36.38 32.49 1sh4 s VAL 29 CO 0.25 0.52 0.00 -0.31 0.00 0.00 0.00 175.10 175.56 1sh4 s TYR 30 N -0.65 0.86 -0.41 5.22 1.51 0.79 -0.72 117.35 123.95 1sh4 s TYR 30 Ca 0.23 -0.42 -0.07 0.00 -1.01 0.00 0.00 57.07 55.79 1sh4 s TYR 30 Cb -0.16 -0.91 0.09 0.00 -0.11 0.00 0.00 41.96 40.87 1sh4 s TYR 30 CO 0.11 -0.43 0.24 0.34 -1.11 0.00 0.00 175.55 174.71 1sh4 s ASP 31 N 1.91 5.52 -0.23 2.29 -1.08 0.31 -0.52 116.67 124.88 1sh4 s ASP 31 Ca 0.03 -1.64 -0.13 0.00 -0.52 0.00 0.00 52.55 50.30 1sh4 s ASP 31 Cb -0.14 -1.94 -0.10 0.00 -1.46 0.00 0.00 42.92 39.29 1sh4 s ASP 31 CO -0.06 -0.54 -0.31 0.18 0.52 0.00 0.00 175.17 174.96 1sh4 n LEU 32 N 4.83 1.71 0.00 -1.34 4.77 -0.16 -4.80 117.00 122.02 1sh4 n LEU 32 Ca -0.09 0.30 0.00 0.00 -0.03 0.00 0.00 56.01 56.19 1sh4 n LEU 32 Cb 0.42 -0.71 0.00 0.00 -2.33 0.00 0.00 43.42 40.81 1sh4 n LEU 32 CO 0.37 0.38 0.00 0.41 -1.33 0.00 0.00 177.39 177.23 1sh4 n THR 33 N -4.12 0.00 0.13 -5.08 -1.04 -1.26 -0.68 114.28 102.24 1sh4 n THR 33 Ca -0.43 0.00 -0.22 0.00 -2.04 0.00 0.00 64.05 61.37 1sh4 n THR 33 Cb 0.78 0.00 -0.15 0.00 -1.82 0.00 0.00 70.33 69.14 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 0.46 0.00 -2.82 1.57 -1.97 -3.37 116.57 110.45 1sh4 h LYS 34 Ca 0.00 -0.76 -0.00 0.00 -1.87 0.00 0.00 60.65 58.01 1sh4 h LYS 34 Cb 0.00 0.28 -0.00 0.00 0.08 0.00 0.00 32.23 32.59 1sh4 h LYS 34 CO 0.00 1.36 -0.01 0.35 -0.57 0.00 0.00 179.45 180.58 1sh4 h PHE 35 N 0.14 0.00 -0.72 -1.35 3.57 -1.28 0.26 116.94 117.55 1sh4 h PHE 35 Ca -0.21 0.00 0.14 0.00 3.53 0.00 0.00 57.97 61.43 1sh4 h PHE 35 Cb 2.08 0.00 -0.13 0.00 2.79 0.00 0.00 35.95 40.69 1sh4 h PHE 35 CO 0.11 0.01 -0.21 1.28 -2.23 0.00 0.00 178.31 177.27 1sh4 n LEU 36 N -3.60 -0.32 -0.18 0.59 4.77 -1.26 -0.23 117.00 116.77 1sh4 n LEU 36 Ca -0.03 1.24 -0.08 0.00 -0.03 0.00 0.00 56.01 57.11 1sh4 n LEU 36 Cb 0.10 -0.35 0.01 0.00 -2.33 0.00 0.00 43.42 40.85 1sh4 n LEU 36 CO 0.26 -1.17 0.94 -0.08 -1.33 0.00 0.00 177.39 176.01 1sh4 h GLU 37 N 0.00 0.80 0.18 3.23 4.81 -0.73 -2.32 114.58 120.55 1sh4 h GLU 37 Ca 0.32 -0.16 -0.30 0.00 -0.13 0.00 0.00 59.36 59.09 1sh4 h GLU 37 Cb 0.50 -0.12 0.02 0.00 0.63 0.00 0.00 28.75 29.77 1sh4 h GLU 37 CO -0.73 0.72 -1.43 0.93 -0.73 0.00 0.00 179.01 177.77 1sh4 h GLU 38 N 0.71 0.37 -6.40 1.92 5.08 -1.00 -3.48 114.58 111.78 1sh4 h GLU 38 Ca 0.17 -0.64 -0.55 0.00 -1.00 0.00 0.00 59.36 57.34 1sh4 h GLU 38 Cb 0.24 0.24 0.03 0.00 0.50 0.00 0.00 28.75 29.75 1sh4 h GLU 38 CO -0.01 1.31 1.15 1.58 -1.00 0.00 0.00 179.01 182.04 1sh4 n HIS 39 N -3.81 2.52 0.24 4.33 -0.00 0.68 -4.92 115.22 114.26 1sh4 n HIS 39 Ca -0.21 -0.22 0.10 0.00 0.46 0.00 0.00 57.72 57.85 1sh4 n HIS 39 Cb 0.99 -2.75 0.61 0.00 -0.12 0.00 0.00 29.99 28.73 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 9.48 0.00 0.00 1.57 0.13 -1.91 0.11 132.00 141.37 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 1.24 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.37 1sh4 h PRO 40 CO 0.94 0.17 0.00 0.78 -0.23 0.00 0.00 178.00 179.67 1sh4 h GLY 41 N 0.87 0.00 0.00 1.56 0.00 -1.97 -3.49 103.07 100.05 1sh4 h GLY 41 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1sh4 h GLY 41 CO 0.02 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.17 1sh4 n GLY 42 N -0.79 1.14 0.14 4.60 0.00 0.36 -4.49 105.19 106.14 1sh4 n GLY 42 Ca -0.00 -1.85 -0.14 0.00 0.00 0.00 0.00 46.02 44.02 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 0.36 -0.56 1.61 4.11 -1.64 -3.34 114.58 115.13 1sh4 h GLU 43 Ca 0.00 -0.26 -0.01 0.00 0.07 0.00 0.00 59.36 59.16 1sh4 h GLU 43 Cb 0.00 0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.26 1sh4 h GLU 43 CO 0.00 0.87 0.29 0.93 0.07 0.00 0.00 179.01 181.17 1sh4 h GLU 44 N -0.09 0.77 0.00 1.06 4.39 -1.87 0.24 114.58 119.09 1sh4 h GLU 44 Ca -0.01 -0.09 -0.04 0.00 0.34 0.00 0.00 59.36 59.57 1sh4 h GLU 44 Cb 0.89 -0.15 -0.01 0.00 -0.10 0.00 0.00 28.75 29.38 1sh4 h GLU 44 CO 0.06 0.59 -0.18 1.25 -1.16 0.00 0.00 179.01 179.57 1sh4 h HIS 45 N 0.78 0.00 0.24 4.33 2.76 -1.79 0.27 115.15 121.74 1sh4 h HIS 45 Ca 0.20 0.00 -0.33 0.00 -2.20 0.00 0.00 60.37 58.03 1sh4 h HIS 45 Cb 0.05 0.00 0.03 0.00 1.55 0.00 0.00 27.41 29.05 1sh4 h HIS 45 CO 0.01 0.18 -1.48 -0.07 -1.30 0.00 0.00 177.93 175.27 1sh4 h LEU 46 N 0.00 0.79 -0.32 0.26 3.38 -0.80 -3.33 115.31 115.29 1sh4 h LEU 46 Ca -0.00 -0.86 -0.02 0.00 0.09 0.00 0.00 57.88 57.08 1sh4 h LEU 46 Cb 0.42 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.90 1sh4 h LEU 46 CO 0.02 1.68 0.11 -0.09 0.09 0.00 0.00 178.44 180.25 1sh4 h ARG 47 N 0.14 0.49 -0.99 1.13 2.43 0.26 0.22 114.38 118.07 1sh4 h ARG 47 Ca -0.25 -0.10 0.20 0.00 -0.81 0.00 0.00 59.98 59.02 1sh4 h ARG 47 Cb 2.15 -0.07 -0.19 0.00 -0.42 0.00 0.00 29.97 31.44 1sh4 h ARG 47 CO 0.26 0.52 -0.23 1.49 -1.51 0.00 0.00 179.97 180.50 1sh4 h GLU 48 N 0.36 0.00 0.15 0.20 4.57 -0.67 -1.18 114.58 118.01 1sh4 h GLU 48 Ca 0.10 -0.00 -0.29 0.00 -1.18 0.00 0.00 59.36 57.99 1sh4 h GLU 48 Cb 0.23 -0.00 0.02 0.00 -0.16 0.00 0.00 28.75 28.84 1sh4 h GLU 48 CO -0.00 0.00 -1.28 1.96 -1.18 0.00 0.00 179.01 178.50 1sh4 h GLN 49 N 0.00 0.43 -6.39 1.92 1.08 -1.51 -3.49 115.11 107.15 1sh4 h GLN 49 Ca 0.48 -0.67 -0.57 0.00 -1.45 0.00 0.00 58.65 56.45 1sh4 h GLN 49 Cb 0.75 0.24 0.20 0.00 -0.05 0.00 0.00 27.48 28.62 1sh4 h GLN 49 CO -1.01 1.30 -0.85 0.00 -0.95 0.00 0.00 178.83 177.32 1sh4 n ALA 50 N -2.62 -2.67 -0.80 3.87 0.00 0.72 -4.13 120.51 114.89 1sh4 n ALA 50 Ca -0.12 -0.30 0.00 0.00 0.00 0.00 0.00 53.44 53.02 1sh4 n ALA 50 Cb 1.02 -1.62 0.00 0.00 0.00 0.00 0.00 19.45 18.85 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 2.17 1.17 0.00 0.00 0.00 0.19 -4.79 105.19 103.94 1sh4 n GLY 51 Ca 0.07 -0.41 0.00 0.00 0.00 0.00 0.00 46.02 45.68 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 -1.28 1.87 1.64 -0.02 0.00 -0.09 -3.79 105.19 103.52 1sh4 n GLY 52 Ca 0.00 -1.49 0.00 0.00 0.00 0.00 0.00 46.02 44.53 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 -0.02 -6.54 -1.14 1.61 2.03 -1.25 -4.63 116.55 106.62 1sh4 n ASP 53 Ca 0.00 1.00 -0.01 0.00 0.52 0.00 0.00 54.79 56.29 1sh4 n ASP 53 Cb 0.00 -3.59 -0.02 0.00 -0.72 0.00 0.00 41.12 36.79 1sh4 n ASP 53 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1sh4 n ALA 54 N 1.18 2.92 0.01 -1.67 0.00 0.11 -4.61 120.51 118.43 1sh4 n ALA 54 Ca 0.00 -1.37 -0.13 0.00 0.00 0.00 0.00 53.44 51.95 1sh4 n ALA 54 Cb 0.00 -0.49 -0.10 0.00 0.00 0.00 0.00 19.45 18.86 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 5.99 1.28 -0.34 0.00 2.02 -1.83 0.33 112.91 120.36 1sh4 h THR 55 Ca -0.34 -1.22 -0.02 0.00 0.77 0.00 0.00 66.41 65.60 1sh4 h THR 55 Cb 1.59 2.07 -0.02 0.00 -1.74 0.00 0.00 68.15 70.05 1sh4 h THR 55 CO -0.08 0.30 0.15 -0.08 0.37 0.00 0.00 175.52 176.17 1sh4 h GLU 56 N -0.62 0.50 -0.38 6.66 4.81 -1.94 -1.58 114.58 122.03 1sh4 h GLU 56 Ca -0.01 -0.08 -0.02 0.00 -0.13 0.00 0.00 59.36 59.12 1sh4 h GLU 56 Cb 0.54 -0.09 -0.02 0.00 0.63 0.00 0.00 28.75 29.82 1sh4 h GLU 56 CO 0.01 0.48 0.15 -0.91 -0.73 0.00 0.00 179.01 178.01 1sh4 h ASN 57 N 0.41 0.47 0.46 1.04 4.21 -1.91 0.14 115.58 120.39 1sh4 h ASN 57 Ca 0.12 -0.05 -0.02 0.00 1.21 0.00 0.00 56.30 57.56 1sh4 h ASN 57 Cb 0.16 -0.12 0.00 0.00 -1.12 0.00 0.00 38.32 37.24 1sh4 h ASN 57 CO -0.01 0.44 -0.22 0.15 -1.29 0.00 0.00 177.43 176.49 1sh4 h PHE 58 N 0.53 -0.57 0.00 1.19 3.57 -0.26 -3.37 116.94 118.03 1sh4 h PHE 58 Ca 0.13 -0.01 -0.08 0.00 3.53 0.00 0.00 57.97 61.53 1sh4 h PHE 58 Cb 0.11 0.19 -0.01 0.00 2.79 0.00 0.00 35.95 39.03 1sh4 h PHE 58 CO 0.00 -0.29 -0.40 1.49 -2.23 0.00 0.00 178.31 176.88 1sh4 h GLU 59 N -1.10 0.00 -0.60 1.11 4.57 -0.64 -1.56 114.58 116.36 1sh4 h GLU 59 Ca -0.06 0.00 0.11 0.00 -1.18 0.00 0.00 59.36 58.23 1sh4 h GLU 59 Cb 0.53 0.00 -0.12 0.00 -0.16 0.00 0.00 28.75 29.01 1sh4 h GLU 59 CO 0.10 0.40 -0.31 0.22 -1.18 0.00 0.00 179.01 178.24 1sh4 h ASP 60 N 0.00 -1.09 -1.76 1.04 3.58 -0.93 0.27 116.42 117.53 1sh4 h ASP 60 Ca -0.00 0.22 -0.73 0.00 0.42 0.00 0.00 57.03 56.94 1sh4 h ASP 60 Cb 0.78 0.55 -0.29 0.00 1.72 0.00 0.00 39.33 42.09 1sh4 h ASP 60 CO 0.05 -0.30 0.79 0.55 -2.88 0.00 0.00 179.24 177.45 1sh4 n VAL 61 N -5.44 3.44 -1.54 2.25 3.14 -1.02 -5.04 118.33 114.12 1sh4 n VAL 61 Ca 0.05 -4.16 -0.51 0.00 -2.96 0.00 0.00 64.34 56.76 1sh4 n VAL 61 Cb 0.35 -1.23 -0.06 0.00 -1.06 0.00 0.00 33.84 31.84 1sh4 n VAL 61 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1sh4 n GLY 62 N -0.60 0.78 0.00 7.55 0.00 0.94 -4.90 105.19 108.97 1sh4 n GLY 62 Ca 0.53 0.91 0.00 0.00 0.00 0.00 0.00 46.02 47.46 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 8.67 0.00 0.00 1.61 8.25 -1.26 -4.99 115.22 127.50 1sh4 n HIS 63 Ca 0.34 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.80 1sh4 n HIS 63 Cb 0.24 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.35 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 -0.34 0.41 7.64 -1.26 0.73 113.62 120.80 1sh4 n SER 64 Ca 0.00 0.00 -0.09 0.00 1.01 0.00 0.00 58.87 59.79 1sh4 n SER 64 Cb 0.00 0.00 -0.08 0.00 -1.01 0.00 0.00 64.21 63.12 1sh4 n SER 64 CO 0.00 0.00 0.00 0.35 -3.01 0.00 0.00 175.04 172.38 1sh4 n THR 65 N 0.00 -0.55 -0.20 0.44 -2.24 -1.26 -1.27 114.28 109.20 1sh4 n THR 65 Ca 0.00 2.16 0.00 0.00 -2.27 0.00 0.00 64.05 63.94 1sh4 n THR 65 Cb 0.00 -2.69 0.03 0.00 -2.10 0.00 0.00 70.33 65.58 1sh4 n THR 65 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1sh4 n ASP 66 N -4.86 -0.31 -0.06 3.42 9.92 -1.26 -0.11 116.55 123.27 1sh4 n ASP 66 Ca 0.02 0.94 -0.14 0.00 -0.53 0.00 0.00 54.79 55.07 1sh4 n ASP 66 Cb 0.21 -0.23 -0.06 0.00 -0.64 0.00 0.00 41.12 40.40 1sh4 n ASP 66 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1sh4 h ALA 67 N 0.82 0.31 0.02 2.24 0.00 -1.61 0.20 119.26 121.25 1sh4 h ALA 67 Ca 0.20 -0.42 0.00 0.00 0.00 0.00 0.00 54.91 54.69 1sh4 h ALA 67 Cb 0.34 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 18.07 1sh4 h ALA 67 CO -0.54 0.36 -0.03 0.00 0.00 0.00 0.00 179.25 179.05 1sh4 h ARG 68 N 0.26 -0.05 -0.08 0.00 -0.00 -0.35 -0.42 114.38 113.74 1sh4 h ARG 68 Ca 0.02 0.00 -0.08 0.00 -0.50 0.00 0.00 59.98 59.42 1sh4 h ARG 68 Cb 0.92 0.01 -0.01 0.00 0.00 0.00 0.00 29.97 30.90 1sh4 h ARG 68 CO 0.08 -0.04 -0.29 0.93 0.00 0.00 0.00 179.97 180.65 1sh4 h GLU 69 N -0.05 0.16 -0.35 0.04 5.08 -0.51 -1.02 114.58 117.92 1sh4 h GLU 69 Ca 0.01 -0.05 -0.02 0.00 -1.00 0.00 0.00 59.36 58.30 1sh4 h GLU 69 Cb 0.06 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.28 1sh4 h GLU 69 CO -0.01 0.44 0.16 1.25 -1.00 0.00 0.00 179.01 179.84 1sh4 h LEU 70 N 0.14 0.48 -1.35 1.33 5.85 -0.38 -3.32 115.31 118.06 1sh4 h LEU 70 Ca 0.02 -0.15 0.00 0.00 0.84 0.00 0.00 57.88 58.59 1sh4 h LEU 70 Cb 0.60 -0.12 0.00 0.00 0.37 0.00 0.00 40.66 41.50 1sh4 h LEU 70 CO 0.04 0.49 0.00 0.77 -0.34 0.00 0.00 178.44 179.40 1sh4 h SER 71 N 0.43 0.00 0.02 1.25 4.64 0.33 0.20 113.55 120.42 1sh4 h SER 71 Ca 0.12 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.44 1sh4 h SER 71 Cb 0.15 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.24 1sh4 h SER 71 CO -0.01 0.00 0.00 2.29 -0.87 0.00 0.00 176.83 178.24 1sh4 n LYS 72 N -2.45 0.13 -0.01 4.77 2.85 -1.22 -0.31 118.16 121.91 1sh4 n LYS 72 Ca -0.00 0.06 0.09 0.00 -1.05 0.00 0.00 58.31 57.41 1sh4 n LYS 72 Cb 0.15 -1.50 -0.16 0.00 -0.65 0.00 0.00 35.03 32.86 1sh4 n LYS 72 CO 0.00 0.00 0.00 -2.37 -0.05 0.00 0.00 177.40 174.98 1sh4 n THR 73 N -1.07 0.12 -0.02 0.58 5.66 0.69 -4.55 114.28 115.68 1sh4 n THR 73 Ca 0.03 -0.53 -0.01 0.00 -3.05 0.00 0.00 64.05 60.50 1sh4 n THR 73 Cb 0.02 -0.04 -0.13 0.00 -1.55 0.00 0.00 70.33 68.63 1sh4 n THR 73 CO 0.00 0.00 0.00 0.49 -3.05 0.00 0.00 175.07 172.51 1sh4 n PHE 74 N -2.31 0.41 -2.20 1.09 3.72 0.44 -4.96 117.46 113.65 1sh4 n PHE 74 Ca -0.06 0.14 -0.36 0.00 -0.05 0.00 0.00 57.45 57.12 1sh4 n PHE 74 Cb 0.61 -0.91 0.01 0.00 -0.94 0.00 0.00 39.48 38.25 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 -2.93 3.02 -0.01 4.37 1.01 0.58 -0.53 121.20 126.72 1sh4 s ILE 75 Ca -0.07 0.67 0.03 0.00 0.00 0.00 0.00 60.65 61.28 1sh4 s ILE 75 Cb 0.09 -3.29 -0.04 0.00 0.01 0.00 0.00 42.46 39.23 1sh4 s ILE 75 CO 0.84 -0.11 0.05 2.30 0.00 0.00 0.00 174.94 178.02 1sh4 n ILE 76 N -1.16 0.05 0.00 2.92 -5.35 0.10 -4.83 119.36 111.09 1sh4 n ILE 76 Ca 0.11 -0.08 0.00 0.00 -0.27 0.00 0.00 62.75 62.51 1sh4 n ILE 76 Cb 0.50 0.08 0.00 0.00 -1.74 0.00 0.00 39.64 38.48 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 2.47 -0.41 3.26 3.28 0.00 -1.17 -4.67 105.19 107.95 1sh4 n GLY 77 Ca -0.01 0.06 -0.15 0.00 0.00 0.00 0.00 46.02 45.91 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 1.11 0.00 1.61 8.01 -1.26 -0.23 118.70 127.94 1sh4 s GLU 78 Ca 0.00 -1.49 0.00 0.00 0.01 0.00 0.00 54.97 53.49 1sh4 s GLU 78 Cb 0.00 -0.62 0.00 0.00 -4.31 0.00 0.00 34.13 29.20 1sh4 s GLU 78 CO 0.00 0.05 0.74 1.47 0.01 0.00 0.00 175.26 177.52 1sh4 n LEU 79 N -0.23 0.05 -0.21 1.80 -0.00 -0.00 -0.58 117.00 117.82 1sh4 n LEU 79 Ca -0.09 -0.02 0.02 0.00 -0.00 0.00 0.00 56.01 55.91 1sh4 n LEU 79 Cb 0.61 -0.02 -0.01 0.00 -0.00 0.00 0.00 43.42 44.00 1sh4 n LEU 79 CO 0.33 0.01 -0.09 1.57 -0.00 0.00 0.00 177.39 179.22 1sh4 n HIS 80 N -0.46 -0.57 1.31 1.47 -0.00 -1.24 -3.96 115.22 111.77 1sh4 n HIS 80 Ca 0.00 0.31 0.13 0.00 -0.00 0.00 0.00 57.72 58.16 1sh4 n HIS 80 Cb 0.01 -0.62 0.41 0.00 -0.00 0.00 0.00 29.99 29.79 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 -2.15 1.10 -1.07 1.57 -0.04 -1.26 -3.07 135.00 130.08 1sh4 n PRO 81 Ca -0.01 -0.65 -0.22 0.00 -0.04 0.00 0.00 63.50 62.58 1sh4 n PRO 81 Cb 0.09 -1.49 0.14 0.00 -0.04 0.00 0.00 33.50 32.20 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 -0.38 4.19 0.02 3.54 2.03 -1.26 -4.17 116.55 120.52 1sh4 n ASP 82 Ca 0.14 -3.40 0.00 0.00 0.52 0.00 0.00 54.79 52.05 1sh4 n ASP 82 Cb 0.36 -0.82 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 -0.85 -0.19 0.00 1.67 8.00 -1.25 -5.00 116.55 118.92 1sh4 n ASP 83 Ca 0.51 0.07 0.01 0.00 0.71 0.00 0.00 54.79 56.09 1sh4 n ASP 83 Cb 1.38 0.36 0.03 0.00 -0.02 0.00 0.00 41.12 42.86 1sh4 n ASP 83 CO 0.00 0.00 0.00 0.54 -0.39 0.00 0.00 177.20 177.35