#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 2.91 -0.70 0.00 -7.23 -1.26 -4.97 120.40 109.15 1sh4 s VAL 4 Ca 0.00 0.70 0.23 0.00 -1.81 0.00 0.00 61.98 61.10 1sh4 s VAL 4 Cb 0.00 -3.36 -0.14 0.00 0.56 0.00 0.00 36.38 33.44 1sh4 s VAL 4 CO 0.00 0.00 1.00 2.29 -0.31 0.00 0.00 175.10 178.09 1sh4 n LYS 5 N -0.49 0.22 -1.63 4.82 2.85 -1.26 -5.06 118.16 117.60 1sh4 n LYS 5 Ca 0.07 -0.02 0.00 0.00 -1.05 0.00 0.00 58.31 57.32 1sh4 n LYS 5 Cb 0.47 -1.56 0.00 0.00 -0.65 0.00 0.00 35.03 33.29 1sh4 n LYS 5 CO 0.00 0.00 0.00 0.66 -0.05 0.00 0.00 177.40 178.01 1sh4 n TYR 6 N -1.83 -4.33 -4.01 5.58 4.02 -1.26 -5.00 117.16 110.34 1sh4 n TYR 6 Ca 0.02 2.27 -0.31 0.00 -0.01 0.00 0.00 57.90 59.88 1sh4 n TYR 6 Cb 0.41 -3.47 -0.16 0.00 -0.02 0.00 0.00 39.34 36.10 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 -2.51 2.56 0.39 -0.72 1.51 0.54 -4.80 117.35 114.32 1sh4 s TYR 7 Ca 0.00 -1.73 -0.27 0.00 -1.01 0.00 0.00 57.07 54.07 1sh4 s TYR 7 Cb 0.00 -1.69 -0.11 0.00 -0.11 0.00 0.00 41.96 40.05 1sh4 s TYR 7 CO 0.00 -0.77 1.31 0.25 -1.11 0.00 0.00 175.55 175.23 1sh4 n THR 8 N 4.64 2.28 -0.34 -0.71 -2.24 -1.26 -3.58 114.28 113.07 1sh4 n THR 8 Ca -0.15 -0.50 0.33 0.00 -2.27 0.00 0.00 64.05 61.46 1sh4 n THR 8 Cb 0.46 -1.63 0.69 0.00 -2.10 0.00 0.00 70.33 67.74 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 2.37 0.13 -0.76 3.22 6.46 -1.96 0.86 115.31 125.64 1sh4 h LEU 9 Ca -0.48 0.03 0.07 0.00 -0.12 0.00 0.00 57.88 57.39 1sh4 h LEU 9 Cb 1.28 0.01 -0.11 0.00 -0.73 0.00 0.00 40.66 41.12 1sh4 h LEU 9 CO 0.61 0.01 -0.57 -0.08 -0.62 0.00 0.00 178.44 177.79 1sh4 h GLU 10 N 0.11 -0.16 0.32 1.25 4.81 -1.95 0.53 114.58 119.49 1sh4 h GLU 10 Ca 0.60 0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 59.82 1sh4 h GLU 10 Cb 2.13 0.04 0.00 0.00 0.63 0.00 0.00 28.75 31.55 1sh4 h GLU 10 CO -0.10 -0.10 -0.15 1.49 -0.73 0.00 0.00 179.01 179.41 1sh4 h GLU 11 N -0.16 -0.41 -0.92 1.92 4.81 0.32 -2.61 114.58 117.53 1sh4 h GLU 11 Ca 0.13 0.03 0.16 0.00 -0.13 0.00 0.00 59.36 59.55 1sh4 h GLU 11 Cb 0.49 0.09 -0.10 0.00 0.63 0.00 0.00 28.75 29.87 1sh4 h GLU 11 CO -0.80 -0.27 0.51 0.82 -0.73 0.00 0.00 179.01 178.54 1sh4 h ILE 12 N -0.44 0.73 -0.02 2.32 2.04 -0.65 0.25 117.51 121.74 1sh4 h ILE 12 Ca -0.04 -0.24 0.01 0.00 1.00 0.00 0.00 64.86 65.58 1sh4 h ILE 12 Cb 0.33 -0.03 -0.00 0.00 -0.74 0.00 0.00 36.82 36.38 1sh4 h ILE 12 CO 0.07 0.13 0.02 1.56 0.00 0.00 0.00 178.15 179.93 1sh4 h GLN 13 N 0.70 0.00 -0.00 2.37 1.08 0.43 -1.82 115.11 117.87 1sh4 h GLN 13 Ca 0.51 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.71 1sh4 h GLN 13 Cb 0.73 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.16 1sh4 h GLN 13 CO -0.36 0.00 0.00 1.63 -0.95 0.00 0.00 178.83 179.15 1sh4 n LYS 14 N -4.52 1.08 -3.68 1.46 5.02 0.86 -4.37 118.16 114.01 1sh4 n LYS 14 Ca -0.02 -0.11 -0.27 0.00 -2.02 0.00 0.00 58.31 55.88 1sh4 n LYS 14 Cb 0.11 -1.49 -0.10 0.00 -0.02 0.00 0.00 35.03 33.53 1sh4 n LYS 14 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 1sh4 n HIS 15 N -0.86 2.75 -2.75 2.13 8.25 -0.68 -4.86 115.22 119.19 1sh4 n HIS 15 Ca 0.23 -4.13 -0.09 0.00 -0.26 0.00 0.00 57.72 53.47 1sh4 n HIS 15 Cb 0.14 -0.50 0.07 0.00 1.12 0.00 0.00 29.99 30.81 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 1.71 -2.57 0.00 0.41 5.15 -1.05 -0.76 115.26 118.14 1sh4 n ASN 16 Ca 0.24 -3.49 0.00 0.00 -0.60 0.00 0.00 54.58 50.73 1sh4 n ASN 16 Cb 0.39 1.83 0.00 0.00 -0.53 0.00 0.00 39.78 41.47 1sh4 n ASN 16 CO 0.00 0.00 0.00 0.59 1.40 0.00 0.00 177.26 179.25 1sh4 n ASN 17 N 1.03 0.70 0.16 1.20 4.13 -0.22 -4.98 115.26 117.29 1sh4 n ASN 17 Ca 0.08 0.00 0.01 0.00 1.68 0.00 0.00 54.58 56.35 1sh4 n ASN 17 Cb 0.66 0.00 0.27 0.00 -1.54 0.00 0.00 39.78 39.17 1sh4 n ASN 17 CO 0.00 0.00 0.00 0.28 0.28 0.00 0.00 177.26 177.82 1sh4 h SER 18 N 0.00 0.00 -0.25 6.41 0.02 -2.00 -3.32 113.55 114.41 1sh4 h SER 18 Ca 0.00 0.00 0.02 0.00 -0.84 0.00 0.00 61.79 60.97 1sh4 h SER 18 Cb 0.00 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 62.51 1sh4 h SER 18 CO 0.00 0.49 -0.15 1.17 -1.14 0.00 0.00 176.83 177.21 1sh4 n LYS 19 N -3.83 -0.11 -3.77 3.45 3.00 -1.26 -4.86 118.16 110.78 1sh4 n LYS 19 Ca -0.01 0.59 0.01 0.00 -0.00 0.00 0.00 58.31 58.90 1sh4 n LYS 19 Cb 0.53 -0.88 0.00 0.00 0.00 0.00 0.00 35.03 34.68 1sh4 n LYS 19 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.40 176.28 1sh4 s SER 20 N -4.20 -0.04 -0.31 3.14 0.01 -1.25 -5.04 113.70 106.00 1sh4 s SER 20 Ca -0.03 -0.26 -0.01 0.00 1.31 0.00 0.00 55.95 56.96 1sh4 s SER 20 Cb 0.03 0.24 0.12 0.00 0.21 0.00 0.00 66.02 66.62 1sh4 s SER 20 CO 0.16 -0.46 0.22 -0.89 0.41 0.00 0.00 173.24 172.68 1sh4 s THR 21 N -2.36 -0.15 0.48 1.44 2.01 -1.25 -1.05 115.64 114.75 1sh4 s THR 21 Ca 0.19 -0.90 -0.00 0.00 0.31 0.00 0.00 61.69 61.29 1sh4 s THR 21 Cb 0.02 -0.97 0.00 0.00 0.01 0.00 0.00 72.50 71.56 1sh4 s THR 21 CO -0.01 -0.69 0.71 0.26 -0.69 0.00 0.00 174.62 174.19 1sh4 s TRP 22 N 1.89 3.18 0.30 4.92 0.52 0.06 -1.23 118.94 128.57 1sh4 s TRP 22 Ca 0.12 0.24 -0.17 0.00 0.02 0.00 0.00 56.10 56.31 1sh4 s TRP 22 Cb -0.17 -2.41 0.02 0.00 -1.15 0.00 0.00 33.47 29.76 1sh4 s TRP 22 CO -0.24 -0.47 0.67 -0.48 0.02 0.00 0.00 176.95 176.45 1sh4 s LEU 23 N -4.62 -0.02 -0.23 2.99 2.34 5.19 -0.10 118.68 124.22 1sh4 s LEU 23 Ca 0.50 -0.84 -0.00 0.00 0.06 0.00 0.00 54.13 53.85 1sh4 s LEU 23 Cb -0.10 2.50 0.03 0.00 -0.56 0.00 0.00 46.19 48.06 1sh4 s LEU 23 CO 0.39 -1.38 -0.10 -0.63 -1.06 0.00 0.00 176.35 173.56 1sh4 s ILE 24 N -3.54 2.58 -0.28 1.48 1.01 -1.07 -0.52 121.20 120.87 1sh4 s ILE 24 Ca 0.15 -1.09 -0.03 0.00 0.00 0.00 0.00 60.65 59.69 1sh4 s ILE 24 Cb -0.04 -2.29 0.03 0.00 0.01 0.00 0.00 42.46 40.16 1sh4 s ILE 24 CO 0.09 0.25 -0.00 -0.76 0.00 0.00 0.00 174.94 174.52 1sh4 s LEU 25 N 1.29 3.60 -1.24 2.97 1.43 0.08 -0.86 118.68 125.95 1sh4 s LEU 25 Ca -0.00 -0.97 -0.00 0.00 -1.03 0.00 0.00 54.13 52.13 1sh4 s LEU 25 Cb -0.16 -1.73 0.00 0.00 0.03 0.00 0.00 46.19 44.32 1sh4 s LEU 25 CO -0.07 -0.19 0.92 1.41 0.23 0.00 0.00 176.35 178.65 1sh4 n HIS 26 N 4.70 -2.12 0.00 0.29 8.25 -1.26 -1.16 115.22 123.92 1sh4 n HIS 26 Ca -0.15 0.91 0.00 0.00 -0.26 0.00 0.00 57.72 58.22 1sh4 n HIS 26 Cb 0.46 -4.88 0.00 0.00 1.12 0.00 0.00 29.99 26.69 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 -4.19 0.00 -2.80 4.41 4.01 -1.26 -4.98 117.16 112.35 1sh4 n TYR 27 Ca -0.29 0.00 -0.40 0.00 -0.16 0.00 0.00 57.90 57.06 1sh4 n TYR 27 Cb 0.67 -0.23 -0.06 0.00 -0.31 0.00 0.00 39.34 39.41 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 4.79 -0.08 -0.72 1.02 -0.31 -0.85 119.74 123.59 1sh4 s LYS 28 Ca 0.00 1.42 -0.09 0.00 0.02 0.00 0.00 55.97 57.32 1sh4 s LYS 28 Cb 0.00 -3.27 -0.04 0.00 -0.52 0.00 0.00 37.83 34.00 1sh4 s LYS 28 CO 0.00 0.53 0.22 0.08 -0.92 0.00 0.00 175.35 175.25 1sh4 s VAL 29 N -1.18 5.37 0.10 3.17 1.01 0.33 -0.74 120.40 128.46 1sh4 s VAL 29 Ca 0.40 0.38 0.10 0.00 0.00 0.00 0.00 61.98 62.86 1sh4 s VAL 29 Cb -0.25 -3.49 -0.04 0.00 0.00 0.00 0.00 36.38 32.60 1sh4 s VAL 29 CO 0.31 0.60 -0.23 -0.31 0.00 0.00 0.00 175.10 175.47 1sh4 s TYR 30 N -1.05 2.41 -0.17 5.22 1.51 0.33 -0.53 117.35 125.06 1sh4 s TYR 30 Ca 0.18 -0.34 -0.04 0.00 -1.01 0.00 0.00 57.07 55.86 1sh4 s TYR 30 Cb -0.13 -1.33 0.06 0.00 -0.11 0.00 0.00 41.96 40.45 1sh4 s TYR 30 CO 0.07 0.31 0.06 0.34 -1.11 0.00 0.00 175.55 175.21 1sh4 s ASP 31 N -1.87 2.50 -0.08 2.29 -1.08 0.14 -1.66 116.67 116.91 1sh4 s ASP 31 Ca 0.15 -0.65 -0.03 0.00 -0.52 0.00 0.00 52.55 51.51 1sh4 s ASP 31 Cb -0.10 -0.41 -0.04 0.00 -1.46 0.00 0.00 42.92 40.90 1sh4 s ASP 31 CO 0.06 -0.32 -0.10 0.18 0.52 0.00 0.00 175.17 175.52 1sh4 n LEU 32 N 5.17 1.48 0.00 -1.34 4.77 -0.37 -4.75 117.00 121.96 1sh4 n LEU 32 Ca -0.08 0.05 0.00 0.00 -0.03 0.00 0.00 56.01 55.95 1sh4 n LEU 32 Cb 0.48 -0.26 0.00 0.00 -2.33 0.00 0.00 43.42 41.31 1sh4 n LEU 32 CO 0.11 0.35 0.00 0.41 -1.33 0.00 0.00 177.39 176.93 1sh4 n THR 33 N -3.15 0.00 0.03 -5.08 -1.04 -1.24 -0.67 114.28 103.13 1sh4 n THR 33 Ca -0.16 0.00 -0.15 0.00 -2.04 0.00 0.00 64.05 61.70 1sh4 n THR 33 Cb 0.63 0.00 -0.14 0.00 -1.82 0.00 0.00 70.33 69.00 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 0.18 -0.97 -2.82 1.57 -1.96 -3.38 116.57 109.19 1sh4 h LYS 34 Ca 0.00 -0.31 0.18 0.00 -1.87 0.00 0.00 60.65 58.65 1sh4 h LYS 34 Cb 0.00 0.11 -0.09 0.00 0.08 0.00 0.00 32.23 32.34 1sh4 h LYS 34 CO 0.00 0.97 0.61 0.35 -0.57 0.00 0.00 179.45 180.81 1sh4 h PHE 35 N 0.05 0.91 -0.42 -1.35 3.57 -1.29 0.19 116.94 118.61 1sh4 h PHE 35 Ca -0.29 0.03 0.08 0.00 3.53 0.00 0.00 57.97 61.32 1sh4 h PHE 35 Cb 2.01 -0.28 -0.08 0.00 2.79 0.00 0.00 35.95 40.39 1sh4 h PHE 35 CO 0.05 0.25 -0.12 1.28 -2.23 0.00 0.00 178.31 177.53 1sh4 n LEU 36 N -4.65 -0.19 -0.27 0.59 4.77 -1.26 -0.10 117.00 115.88 1sh4 n LEU 36 Ca 0.21 0.72 -0.05 0.00 -0.03 0.00 0.00 56.01 56.87 1sh4 n LEU 36 Cb 0.57 -0.20 0.06 0.00 -2.33 0.00 0.00 43.42 41.52 1sh4 n LEU 36 CO 0.25 -0.68 1.18 -0.33 -1.33 0.00 0.00 177.39 176.49 1sh4 h GLU 37 N 0.00 0.97 0.08 3.23 5.08 -0.87 -3.10 114.58 119.97 1sh4 h GLU 37 Ca 0.18 -0.06 -0.30 0.00 -1.00 0.00 0.00 59.36 58.18 1sh4 h GLU 37 Cb 0.29 -0.22 -0.02 0.00 0.50 0.00 0.00 28.75 29.30 1sh4 h GLU 37 CO -0.43 0.64 -1.64 1.49 -1.00 0.00 0.00 179.01 178.07 1sh4 h GLU 38 N 1.00 0.17 -6.16 2.33 4.57 -0.61 -3.48 114.58 112.40 1sh4 h GLU 38 Ca 0.27 -0.30 -0.74 0.00 -1.18 0.00 0.00 59.36 57.42 1sh4 h GLU 38 Cb -0.11 0.11 0.02 0.00 -0.16 0.00 0.00 28.75 28.61 1sh4 h GLU 38 CO -0.06 1.14 0.76 1.58 -1.18 0.00 0.00 179.01 181.25 1sh4 n HIS 39 N -3.89 1.87 0.29 0.92 -0.00 0.31 -4.88 115.22 109.84 1sh4 n HIS 39 Ca -0.31 0.62 0.16 0.00 0.46 0.00 0.00 57.72 58.65 1sh4 n HIS 39 Cb 0.90 -2.40 0.84 0.00 -0.12 0.00 0.00 29.99 29.21 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 6.34 0.00 0.00 1.57 0.13 -1.92 0.15 132.00 138.28 1sh4 h PRO 40 Ca -0.47 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 1sh4 h PRO 40 Cb 1.33 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.46 1sh4 h PRO 40 CO 0.91 0.06 0.00 0.41 -0.23 0.00 0.00 178.00 179.16 1sh4 n GLY 41 N -0.69 -1.04 0.00 1.56 0.00 -1.26 -5.01 105.19 98.75 1sh4 n GLY 41 Ca -0.02 0.16 0.00 0.00 0.00 0.00 0.00 46.02 46.16 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 -0.78 -0.76 0.10 -0.02 0.00 0.53 -4.40 105.19 99.86 1sh4 n GLY 42 Ca -0.00 -1.71 -0.17 0.00 0.00 0.00 0.00 46.02 44.15 1sh4 n GLY 42 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1sh4 h GLU 43 N 0.00 0.18 -0.98 1.61 5.08 -1.79 -3.38 114.58 115.31 1sh4 h GLU 43 Ca 0.00 -0.26 0.12 0.00 -1.00 0.00 0.00 59.36 58.22 1sh4 h GLU 43 Cb 0.00 0.09 -0.08 0.00 0.50 0.00 0.00 28.75 29.25 1sh4 h GLU 43 CO 0.00 1.06 0.60 0.93 -1.00 0.00 0.00 179.01 180.60 1sh4 h GLU 44 N -0.56 0.92 0.00 2.33 5.08 -1.91 0.53 114.58 120.97 1sh4 h GLU 44 Ca -0.06 -0.06 -0.08 0.00 -1.00 0.00 0.00 59.36 58.17 1sh4 h GLU 44 Cb 1.23 -0.21 -0.01 0.00 0.50 0.00 0.00 28.75 30.26 1sh4 h GLU 44 CO 0.07 0.61 -0.37 1.25 -1.00 0.00 0.00 179.01 179.58 1sh4 h HIS 45 N 0.95 0.00 0.11 4.33 2.76 -1.78 0.36 115.15 121.89 1sh4 h HIS 45 Ca 0.49 0.00 -0.27 0.00 -2.20 0.00 0.00 60.37 58.39 1sh4 h HIS 45 Cb 0.49 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.45 1sh4 h HIS 45 CO -0.01 0.37 -1.23 1.25 -1.30 0.00 0.00 177.93 177.01 1sh4 h LEU 46 N 0.00 0.38 0.07 0.26 5.85 -1.02 -3.26 115.31 117.59 1sh4 h LEU 46 Ca -0.00 -0.41 -0.29 0.00 0.84 0.00 0.00 57.88 58.02 1sh4 h LEU 46 Cb 1.23 -0.12 0.03 0.00 0.37 0.00 0.00 40.66 42.16 1sh4 h LEU 46 CO 0.05 1.32 -1.18 -0.09 -0.34 0.00 0.00 178.44 178.20 1sh4 h ARG 47 N 0.07 0.65 -0.66 1.25 2.43 0.13 -0.08 114.38 118.17 1sh4 h ARG 47 Ca -0.12 -0.80 0.13 0.00 -0.81 0.00 0.00 59.98 58.38 1sh4 h ARG 47 Cb 1.95 0.25 -0.12 0.00 -0.42 0.00 0.00 29.97 31.63 1sh4 h ARG 47 CO 0.19 1.36 -0.14 1.49 -1.51 0.00 0.00 179.97 181.37 1sh4 h GLU 48 N 0.32 0.02 -0.17 0.20 4.81 -0.41 -1.92 114.58 117.42 1sh4 h GLU 48 Ca -0.17 -0.00 -0.08 0.00 -0.13 0.00 0.00 59.36 58.98 1sh4 h GLU 48 Cb 1.84 -0.00 -0.00 0.00 0.63 0.00 0.00 28.75 31.22 1sh4 h GLU 48 CO 0.23 0.01 -0.22 1.96 -0.73 0.00 0.00 179.01 180.25 1sh4 h GLN 49 N 0.02 0.45 -6.26 1.92 1.08 -1.58 -3.48 115.11 107.24 1sh4 h GLN 49 Ca 0.32 -0.26 -0.55 0.00 -1.45 0.00 0.00 58.65 56.71 1sh4 h GLN 49 Cb 0.50 0.02 0.22 0.00 -0.05 0.00 0.00 27.48 28.17 1sh4 h GLN 49 CO -0.66 0.84 -1.28 0.00 -0.95 0.00 0.00 178.83 176.78 1sh4 n ALA 50 N -2.46 -3.98 -0.22 3.87 0.00 -0.05 -4.07 120.51 113.60 1sh4 n ALA 50 Ca -0.06 -0.52 0.00 0.00 0.00 0.00 0.00 53.44 52.86 1sh4 n ALA 50 Cb 0.42 -1.42 0.00 0.00 0.00 0.00 0.00 19.45 18.45 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 2.66 0.84 0.00 0.00 0.00 0.85 -4.88 105.19 104.67 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 -2.19 0.80 3.20 -0.02 0.00 -1.22 -3.17 105.19 102.60 1sh4 n GLY 52 Ca 0.00 -2.03 -0.06 0.00 0.00 0.00 0.00 46.02 43.93 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 2.15 -6.51 -0.34 1.61 2.03 -1.26 -3.69 116.55 110.54 1sh4 n ASP 53 Ca 0.00 0.38 0.00 0.00 0.52 0.00 0.00 54.79 55.69 1sh4 n ASP 53 Cb 0.00 -1.87 0.00 0.00 -0.72 0.00 0.00 41.12 38.53 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 1.01 1.68 0.04 -1.67 0.00 -0.04 -4.69 120.51 116.83 1sh4 n ALA 54 Ca -0.01 -0.29 -0.13 0.00 0.00 0.00 0.00 53.44 53.01 1sh4 n ALA 54 Cb 0.50 -0.12 -0.09 0.00 0.00 0.00 0.00 19.45 19.74 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 4.82 1.14 -0.20 0.00 2.02 -1.66 -0.17 112.91 118.86 1sh4 h THR 55 Ca 0.00 -0.86 0.02 0.00 0.77 0.00 0.00 66.41 66.35 1sh4 h THR 55 Cb 1.09 1.69 -0.02 0.00 -1.74 0.00 0.00 68.15 69.17 1sh4 h THR 55 CO 0.00 0.21 0.05 -0.33 0.37 0.00 0.00 175.52 175.82 1sh4 h GLU 56 N -0.50 0.13 -0.11 6.66 3.07 -1.92 0.43 114.58 122.34 1sh4 h GLU 56 Ca -0.01 -0.01 0.02 0.00 -0.50 0.00 0.00 59.36 58.86 1sh4 h GLU 56 Cb 0.43 -0.03 -0.02 0.00 -0.84 0.00 0.00 28.75 28.29 1sh4 h GLU 56 CO 0.02 0.08 -0.03 -0.97 -1.40 0.00 0.00 179.01 176.72 1sh4 h ASN 57 N 0.13 -0.10 -0.76 1.42 -0.73 -1.92 0.27 115.58 113.90 1sh4 h ASN 57 Ca 0.09 0.03 0.06 0.00 1.87 0.00 0.00 56.30 58.36 1sh4 h ASN 57 Cb 0.08 0.07 -0.05 0.00 0.27 0.00 0.00 38.32 38.69 1sh4 h ASN 57 CO -0.11 -0.03 0.50 0.15 -0.37 0.00 0.00 177.43 177.56 1sh4 h PHE 58 N 0.00 0.82 0.00 0.67 3.57 -0.03 -0.29 116.94 121.68 1sh4 h PHE 58 Ca 0.05 0.02 -0.26 0.00 3.53 0.00 0.00 57.97 61.31 1sh4 h PHE 58 Cb 0.08 -0.27 -0.04 0.00 2.79 0.00 0.00 35.95 38.50 1sh4 h PHE 58 CO -0.15 0.43 -1.55 0.93 -2.23 0.00 0.00 178.31 175.74 1sh4 h GLU 59 N 0.81 0.00 0.37 1.11 5.08 -0.83 0.57 114.58 121.69 1sh4 h GLU 59 Ca 0.33 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.67 1sh4 h GLU 59 Cb 0.25 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.50 1sh4 h GLU 59 CO -0.11 0.54 -0.18 0.22 -1.00 0.00 0.00 179.01 178.48 1sh4 h ASP 60 N 0.00 -0.42 -0.82 1.42 1.82 -0.13 -2.58 116.42 115.70 1sh4 h ASP 60 Ca -0.23 -0.09 -0.02 0.00 -0.39 0.00 0.00 57.03 56.30 1sh4 h ASP 60 Cb 1.92 0.11 -0.04 0.00 0.68 0.00 0.00 39.33 42.00 1sh4 h ASP 60 CO 0.08 -0.15 0.45 0.58 -1.61 0.00 0.00 179.24 178.60 1sh4 h VAL 61 N -0.69 1.24 -5.59 2.25 2.07 -1.20 -3.48 116.25 110.86 1sh4 h VAL 61 Ca -0.05 -0.60 -0.19 0.00 0.82 0.00 0.00 66.70 66.67 1sh4 h VAL 61 Cb 0.49 0.14 0.10 0.00 -1.52 0.00 0.00 31.29 30.50 1sh4 h VAL 61 CO 0.08 0.27 -0.56 0.61 0.02 0.00 0.00 177.57 177.99 1sh4 n GLY 62 N -1.11 -1.18 3.62 2.17 0.00 0.19 -4.92 105.19 103.96 1sh4 n GLY 62 Ca 0.08 0.53 -0.05 0.00 0.00 0.00 0.00 46.02 46.58 1sh4 n GLY 62 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1sh4 s HIS 63 N -3.23 -0.14 0.00 1.61 3.76 -0.98 -4.96 115.29 111.35 1sh4 s HIS 63 Ca 0.27 0.22 0.00 0.00 -0.15 0.00 0.00 55.06 55.40 1sh4 s HIS 63 Cb -0.05 0.49 0.00 0.00 1.11 0.00 0.00 32.58 34.13 1sh4 s HIS 63 CO 0.77 -0.15 0.00 0.43 -0.85 0.00 0.00 174.74 174.94 1sh4 n SER 64 N 0.46 0.00 -0.19 1.40 7.64 -1.26 0.88 113.62 122.55 1sh4 n SER 64 Ca -0.03 0.00 -0.01 0.00 1.01 0.00 0.00 58.87 59.84 1sh4 n SER 64 Cb 0.58 -0.01 0.07 0.00 -1.01 0.00 0.00 64.21 63.84 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 -0.01 0.45 -0.58 0.44 1.35 -1.99 -1.58 112.91 110.98 1sh4 h THR 65 Ca 0.00 -0.01 0.08 0.00 -0.55 0.00 0.00 66.41 65.93 1sh4 h THR 65 Cb 0.00 0.41 -0.09 0.00 -1.73 0.00 0.00 68.15 66.75 1sh4 h THR 65 CO 0.00 0.01 -0.26 -0.67 -0.25 0.00 0.00 175.52 174.35 1sh4 n ASP 66 N -5.36 -0.44 0.01 5.36 -0.08 -1.26 -0.38 116.55 114.40 1sh4 n ASP 66 Ca 0.07 1.02 -0.07 0.00 -1.51 0.00 0.00 54.79 54.31 1sh4 n ASP 66 Cb 0.32 -0.21 0.11 0.00 2.34 0.00 0.00 41.12 43.68 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 0.68 0.86 -0.18 -1.67 0.00 -1.71 0.20 119.26 117.44 1sh4 h ALA 67 Ca 0.18 -0.45 -0.15 0.00 0.00 0.00 0.00 54.91 54.49 1sh4 h ALA 67 Cb 0.32 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 1sh4 h ALA 67 CO -0.57 0.65 -0.51 0.00 0.00 0.00 0.00 179.25 178.82 1sh4 h ARG 68 N 0.42 0.49 -0.13 0.00 3.08 -0.88 0.13 114.38 117.49 1sh4 h ARG 68 Ca 0.03 -0.29 -0.03 0.00 0.07 0.00 0.00 59.98 59.76 1sh4 h ARG 68 Cb 0.92 0.02 -0.00 0.00 0.08 0.00 0.00 29.97 30.99 1sh4 h ARG 68 CO 0.08 0.88 -0.05 0.93 -1.07 0.00 0.00 179.97 180.74 1sh4 h GLU 69 N 0.38 0.26 -0.53 0.04 4.39 -0.44 -3.23 114.58 115.46 1sh4 h GLU 69 Ca 0.02 -0.11 0.08 0.00 0.34 0.00 0.00 59.36 59.68 1sh4 h GLU 69 Cb 1.02 -0.01 -0.06 0.00 -0.10 0.00 0.00 28.75 29.60 1sh4 h GLU 69 CO 0.09 0.58 0.18 1.25 -1.16 0.00 0.00 179.01 179.95 1sh4 h LEU 70 N -0.07 0.16 -1.13 1.33 7.12 -0.46 -2.83 115.31 119.43 1sh4 h LEU 70 Ca 0.03 0.07 0.40 0.00 0.13 0.00 0.00 57.88 58.51 1sh4 h LEU 70 Cb 0.50 0.06 -0.15 0.00 -0.53 0.00 0.00 40.66 40.54 1sh4 h LEU 70 CO 0.02 0.11 0.65 0.28 -0.13 0.00 0.00 178.44 179.37 1sh4 h SER 71 N 0.35 0.35 -0.96 1.25 0.02 -0.76 0.16 113.55 113.97 1sh4 h SER 71 Ca 0.26 0.20 0.18 0.00 -0.84 0.00 0.00 61.79 61.58 1sh4 h SER 71 Cb 0.30 0.18 -0.09 0.00 0.14 0.00 0.00 62.40 62.94 1sh4 h SER 71 CO -0.28 -0.27 0.61 0.11 -1.14 0.00 0.00 176.83 175.86 1sh4 h LYS 72 N 0.12 0.67 -0.02 3.45 1.57 -1.63 0.36 116.57 121.09 1sh4 h LYS 72 Ca 0.81 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 59.55 1sh4 h LYS 72 Cb 2.19 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 34.35 1sh4 h LYS 72 CO -0.61 0.44 -0.02 -2.37 -0.57 0.00 0.00 179.45 176.33 1sh4 n THR 73 N -4.63 0.00 -0.01 -0.16 5.66 0.55 -4.15 114.28 111.55 1sh4 n THR 73 Ca 0.21 -0.28 0.02 0.00 -3.05 0.00 0.00 64.05 60.95 1sh4 n THR 73 Cb 0.56 0.66 -0.04 0.00 -1.55 0.00 0.00 70.33 69.95 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 0.31 0.00 -2.53 1.09 3.72 0.12 -5.02 117.46 115.16 1sh4 n PHE 74 Ca 0.18 0.00 -0.35 0.00 -0.05 0.00 0.00 57.45 57.23 1sh4 n PHE 74 Cb 0.39 -0.15 -0.03 0.00 -0.94 0.00 0.00 39.48 38.75 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 -2.37 3.73 -0.02 4.37 1.01 0.10 -0.68 121.20 127.35 1sh4 s ILE 75 Ca -0.02 1.13 0.05 0.00 0.00 0.00 0.00 60.65 61.80 1sh4 s ILE 75 Cb 0.03 -3.48 -0.07 0.00 0.01 0.00 0.00 42.46 38.96 1sh4 s ILE 75 CO 0.24 -0.19 0.08 2.30 0.00 0.00 0.00 174.94 177.37 1sh4 n ILE 76 N -0.81 0.11 0.00 2.92 -5.35 0.31 -4.80 119.36 111.73 1sh4 n ILE 76 Ca 0.09 -0.14 0.00 0.00 -0.27 0.00 0.00 62.75 62.43 1sh4 n ILE 76 Cb 0.52 -0.05 0.00 0.00 -1.74 0.00 0.00 39.64 38.37 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 2.40 -0.88 3.09 3.28 0.00 -0.89 -4.62 105.19 107.56 1sh4 n GLY 77 Ca -0.03 0.34 -0.07 0.00 0.00 0.00 0.00 46.02 46.25 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 0.61 0.00 1.61 0.41 -1.26 -0.51 118.70 119.56 1sh4 s GLU 78 Ca 0.00 -1.21 0.00 0.00 -0.41 0.00 0.00 54.97 53.35 1sh4 s GLU 78 Cb 0.00 0.19 0.00 0.00 -1.78 0.00 0.00 34.13 32.54 1sh4 s GLU 78 CO 0.00 -0.10 0.66 1.47 -0.49 0.00 0.00 175.26 176.80 1sh4 n LEU 79 N 0.15 0.38 -1.15 1.80 -0.00 -0.03 -0.34 117.00 117.81 1sh4 n LEU 79 Ca -0.14 -0.19 0.06 0.00 -0.00 0.00 0.00 56.01 55.74 1sh4 n LEU 79 Cb 0.61 -0.19 -0.03 0.00 -0.00 0.00 0.00 43.42 43.81 1sh4 n LEU 79 CO 0.28 0.09 -0.42 1.57 -0.00 0.00 0.00 177.39 178.91 1sh4 n HIS 80 N -0.25 -3.14 0.21 1.47 -0.00 -1.24 -4.33 115.22 107.96 1sh4 n HIS 80 Ca 0.00 1.71 0.10 0.00 -0.00 0.00 0.00 57.72 59.54 1sh4 n HIS 80 Cb 0.09 -2.79 0.23 0.00 -0.00 0.00 0.00 29.99 27.52 1sh4 n HIS 80 CO 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 176.34 175.34 1sh4 h PRO 81 N -0.38 0.00 -0.96 1.57 0.13 -1.96 -3.37 132.00 127.03 1sh4 h PRO 81 Ca -0.06 0.00 -0.12 0.00 -0.87 0.00 0.00 66.00 64.94 1sh4 h PRO 81 Cb 0.87 0.00 -0.07 0.00 0.13 0.00 0.00 31.00 31.93 1sh4 h PRO 81 CO 0.02 0.14 0.16 -3.47 -0.23 0.00 0.00 178.00 174.62 1sh4 n ASP 82 N -3.15 3.06 0.00 1.44 2.03 -1.26 -2.64 116.55 116.02 1sh4 n ASP 82 Ca 0.03 -2.47 0.00 0.00 0.52 0.00 0.00 54.79 52.87 1sh4 n ASP 82 Cb 0.54 -0.60 0.00 0.00 -0.72 0.00 0.00 41.12 40.34 1sh4 n ASP 82 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 1sh4 n ASP 83 N 0.03 0.00 -0.27 1.67 -0.08 -1.26 -5.07 116.55 111.57 1sh4 n ASP 83 Ca 0.17 -0.24 0.15 0.00 -1.51 0.00 0.00 54.79 53.36 1sh4 n ASP 83 Cb 0.80 0.00 0.71 0.00 2.34 0.00 0.00 41.12 44.97 1sh4 n ASP 83 CO 0.00 0.00 0.00 -1.14 0.12 0.00 0.00 177.20 176.18